# Rickard Armiento

## About me

Associate Professor in Physical Modeling - Application Expert in Big Data Analytics, Linköping University, Sweden.

*Researcher in Computational physics and materials science, solid state
physics, density functional theory, development of exchange-correlation
functionals, computational code development, high-throughput
computational methods. Applications relating to piezoelectric perovskite
materials, photovoltaic solar energy materials, charge transfer in
extended molecular systems, semiconductor defects and 2D materials
(graphene and others).*

## Contact Information for Rickard Armiento

*Telephone*: click here.*Email*:*rickard.armiento [at] liu.se**Skype*:***rickard.armiento****Postal address:*Rickard Armiento, Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-58183 Linköping, Sweden

*Social networks:*Google+, LinkedIn, Facebook, Twitter, Github*Researcher networks:*ResearcherID, Google Scholar, Microsoft Academic, ResearchGate, Scopus, Academia.edu, ORCID: 0000-0002-5571-0814

## Websites and Software

The open materials database is meant as a research database/toolset to aid in materials design. It is currently under construction at this address:

The Open Materials Database is built using a the High-Throughput Toolkit (httk). It is a freely available open source framework for preparing and running calculations, analyzing the results and store them in a global and/or in a personalized database. Httk documentation and downloads are available here:

## Other useful links

# Rickard Armiento's Publications

## Publication lists on external services

Orcid, ResearcherID, Google Scholar, Microsoft Academic, ResearchGate, Scopus, Academia.edu

Many of my papers are available as open-access here: Diva

## Journal Articles

*On the challenge to improve the density response with unusual gradient approximations*

Julian Garhammer, Fabian Hofmann,**Rickard Armiento**, and Stephan Kümmel, Eur. Phys. J. B**91**, 159 (2018).*Theoretical study of phase stability, crystal and electronic structure of MeMgN*_{2}(Me = Ti, Zr, Hf) compounds

M. A. Gharavi,**R. Armiento**, B. Alling, and P. Eklund, J Mater Sci**53**, 4294 (2018).*First principles predictions of magneto-optical data for semiconductor point defect identification: the case of divacancy defects in 4H–SiC*

Joel Davidsson, Viktor Ivády,**Rickard Armiento**, N. T. Son, Adam Gali, and Igor A. Abrikosov, New J. Phys.**20**, 023035 (2018).*Animation of crack propagation by means of an extended multi-body solver for the material point method*

Joel Wretborn,**Rickard Armiento**, and Ken Museth, Computers & Graphics**69**, 131 (2017).*Challenges for semilocal density functionals with asymptotically nonvanishing potentials*

T. Aschebrock,**R. Armiento**, and S. Kümmel, Phys. Rev. B**96**, 075140 (2017).*Orbital nodal surfaces: Topological challenges for density functionals*

T. Aschebrock,**R. Armiento**, and S. Kümmel, Phys. Rev. B**95**, 245118 (2017).*Strong piezoelectric response in stable TiZnN*_{2}, ZrZnN_{2}, and HfZnN_{2}found by ab initio high-throughput approach

C. Tholander, C. B. A. Andersson,**R. Armiento**, F. Tasnádi, and B. Alling, Journal of Applied Physics**120**, 225102 (2016).*Changes in work function due to NO*_{2}adsorption on monolayer and bilayer epitaxial graphene on SiC(0001)

Nuala M. Caffrey,**Rickard Armiento**, Rositsa Yakimova, and Igor A. Abrikosov, Phys. Rev. B**94**, 205411 (2016).*Energetics of the AK13 semilocal Kohn-Sham exchange energy functional*

A. Lindmaa and**R. Armiento**, Phys. Rev. B**94**, 155143 (2016).*Machine Learning Energies of 2 Million Elpasolite (ABC*_{2}D_{6}) Crystals

F. A. Faber, A. Lindmaa, O. A. von Lilienfeld, and**R. Armiento**, Phys. Rev. Lett.**117**, 135502 (2016).*Structural and electronic properties of Li-intercalated graphene on SiC(0001)*

Nuala M. Caffrey, Leif I. Johansson, Chao Xia,**Rickard Armiento**, Igor A. Abrikosov, and Chariya Jacobi, Phys. Rev. B**93**, 195421 (2016).*Charge neutrality in epitaxial graphene on 6H-SiC(0001) via nitrogen intercalation*

Nuala M. Caffrey,**Rickard Armiento**, Rositsa Yakimova, and Igor A. Abrikosov, Phys. Rev. B**92**, 081409 (2015).*Crystal structure representations for machine learning models of formation energies*

F. Faber, A. Lindmaa, O. A. von Lilienfeld, and**R. Armiento**, Int. J. Quantum Chem.**115**, 1094 (2015).*A theoretical investigation of mixing thermodynamics, age-hardening potential, and electronic structure of ternary M*^{1}_{1–x}M^{2}_{x}B_{2}alloys with AlB_{2}type structure

B. Alling, H. Högberg,**R. Armiento**, J. Rosen, and L. Hultman, Scientific Reports**5**, 9888 (2015).*Improved ground-state electronic structure and optical dielectric constants with a semilocal exchange functional*

V. Vlček, G. Steinle-Neumann, L. Leppert,**R. Armiento**, and S. Kümmel, Phys. Rev. B**91**, 035107 (2015).*Quantum oscillations in the kinetic energy density: Gradient corrections from the Airy gas*

A. Lindmaa, A. E. Mattsson, and**R. Armiento**, Phys. Rev. B**90**, 075139 (2014).*Theoretical unification of hybrid-DFT and DFT + U methods for the treatment of localized orbitals*

Viktor Ivády,**Rickard Armiento**, Krisztián Szász, Erik Janzén, Adam Gali, and Igor A. Abrikosov, Phys. Rev. B**90**, 035146 (2014).*Using the electron localization function to correct for confinement physics in semi-local density functional theory*

Feng Hao,**Rickard Armiento**, and Ann E. Mattsson, The Journal of Chemical Physics**140**, 18A536 (2014).*High-throughput screening of perovskite alloys for piezoelectric performance and thermodynamic stability***R. Armiento**, B. Kozinsky, G. Hautier, M. Fornari, and G. Ceder, Phys. Rev. B**89**, 134103 (2014).*Band structure engineering through orbital interaction for enhanced thermoelectric power factor*

Hong Zhu, Wenhao Sun,**Rickard Armiento**, Predrag Lazic, and Gerbrand Ceder, Applied Physics Letters**104**, 082107 (2014).*Multiple π-bands and Bernal stacking of multilayer graphene on C-face SiC, revealed by nano-Angle Resolved Photoemission*

Leif I. Johansson,**Rickard Armiento**, Jose Avila, Chao Xia, Stephan Lorcy, I. A. Abrikosov, M. C. Asensio, and C. Virojanadara, Scientific Reports**4**, 4157 (2014).*Electronic excitations and the Becke-Johnson potential: The need for and the problem of transforming model potentials to functional derivatives*

Andreas Karolewski,**Rickard Armiento**, and Stephan Kümmel, Phys. Rev. A**88**, 052519 (2013).*Orbital Localization, Charge Transfer, and Band Gaps in Semilocal Density-Functional Theory***R. Armiento**and S. Kümmel, Phys. Rev. Lett.**111**, 036402 (2013).*Low intensity conduction states in FeS*_{2}: implications for absorption, open-circuit voltage and surface recombination

P. Lazić,**R. Armiento**, F. W. Herbert, R. Chakraborty, R. Sun, M. K. Y. Chan, K. Hartman, T. Buonassisi, B. Yildiz, and G Ceder, J. Phys.: Condens. Matter**25**, 465801 (2013).*Screening for high-performance piezoelectrics using high-throughput density functional theory***R. Armiento**, B. Kozinsky, M. Fornari, and G. Ceder, Physical Review B**84**, (2011).*The subsystem functional scheme: The Armiento-Mattsson 2005 (AM05) functional and beyond*

Ann E. Mattsson and**Rickard Armiento**, International Journal of Quantum Chemistry**110**, 2274 (2010).*Strategies for h-Adaptive Refinement for a Finite Element Treatment of Harmonic Oscillator Schrödinger Eigenproblem*

T. D. Young and**R. Armiento**, Communications in Theoretical Physics**53**, 1017 (2010).*Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds*

V. L. Chevrier, S. P. Ong,**R. Armiento**, M. K. Y. Chan, and G. Ceder, Phys. Rev. B**82**, 075122 (2010).*Subsystem functionals and the missing ingredient of confinement physics in density functionals*

Feng Hao,**Rickard Armiento**, and Ann E. Mattsson, Phys. Rev. B**82**, 115103 (2010).*Quantifying the anomalous self-diffusion in molybdenum with first-principles simulations*

T. R. Mattsson, N. Sandberg,**R. Armiento**, and A. E. Mattsson, Phys. Rev. B**80**, 224104 (2009).*Examining the role of pseudopotentials in exact-exchange-based Kohn-Sham gaps*

Adi Makmal,**Rickard Armiento**, Eberhard Engel, Leeor Kronik, and Stephan Kümmel, Phys. Rev. B**80**, 161204 (2009).*Polarizabilities of Polyacetylene from a Field-Counteracting Semilocal Functional*

A. Karolewski,**R. Armiento**, and S. Kümmel, Journal of Chemical Theory and Computation**5**, 712 (2009).*Implementing and testing the AM05 spin density functional*

A. E. Mattsson and**R. Armiento**, Phys. Rev. B**79**, 155101 (2009).*Comment on "Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces"*

A. E. Mattsson,**R. Armiento**, and T. R. Mattsson, Phys. Rev. Lett.**101**, 239701 (2008).*Electronic surface error in the Si interstitial formation energy*

A. E. Mattsson, R. R. Wixom, and**R. Armiento**, Phys. Rev. B**77**, 155211 (2008).*Electrical response of molecular chains in density functional theory: Ultranonlocal response from a semilocal functional***R. Armiento**, S. Kümmel, and T. Körzdörfer, Phys. Rev. B**77**, 165106 (2008).*The AM05 density functional applied to solids*

A. E. Mattsson,**R. Armiento**, J. Paier, G. Kresse, J. M. Wills, and T. R. Mattsson, J. Chem. Phys.**128**, 084714 (2008).*Nonequivalence of the generalized gradient approximations PBE and PW91*

A. E. Mattsson,**R. Armiento**, P. A. Schultz, and T. R. Mattsson, Phys. Rev. B**73**, 195123 (2006).*Functional designed to include surface effects in self-consistent density functional theory***R. Armiento**and A. E. Mattsson, Phys. Rev. B**72**, 085108 (2005).*Alternative separation of exchange and correlation in density-functional theory***R. Armiento**and A. E. Mattsson, Phys. Rev. B**68**, 245120 (2003).*How to Tell an Atom from an Electron Gas: A Semi-Local Index of Density Inhomogenity*

John P. Perdew, Jianmin Tao, and**Rickard Armiento**, Acta Physica et Chimica Debrecina**36**, 25 (2003).*Subsystem functionals in density-functional theory: Investigating the exchange energy per particle***R. Armiento**and A. E. Mattsson, Phys. Rev. B**66**, 165117 (2002).

## Conference Papers

*Calculating the Response of Molecular Chains with Semi-Local Density Functional Theory***R. Armiento**, in*COMPUTATIONAL METHODS IN MODERN SCIENCE AND ENGINEERING: Advances in Computational Science: Lectures Presented at the International Conference on Computational Methods in Sciences and Engineering 2008 (ICCMSE 2008)*, edited by G. Maroulis and T. E. Simos (AIP, Heraklion, Crete (Greece), 2009), pp. 98–107.

## Book Sections

*Big Semantic Data Processing in the Materials Design Domain*

Patrick Lambrix,**Rickard Armiento**, Anna Delin, and Huanyu Li, in*Encyclopedia of Big Data Technologies*(Springer, Cham, 2018), pp. 1–8.DOI: 10.1007/978-3-319-63962-8_293-1

## Theses

*The Many-Electron Energy in Density Functional Theory, From Exchange-Correlation Functional Design to Applied Electronic Structure Calculations***Rickard Armiento**, The Many-Electron Energy in Density Functional Theory, From Exchange-Correlation Functional Design to Applied Electronic Structure Calculations, 2005.Thesis for the degree of Doctor of Philosophy in Theoretical Physics, ISBN: 91-7178-150-1.*Subsystem Functionals in Density Functional Theory, Towards a New Class of Exchange-Correlation Functionals***Rickard Armiento**, Subsystem Functionals in Density Functional Theory, Towards a New Class of Exchange-Correlation Functionals, 2002.Thesis for the degree of Teknologie licentiat in Theoretical Physics, ISBN: 91-7283-416-1.*Density Functional Theory for Systems with Electronic Edges***Rickard Armiento**, Density Functional Theory for Systems with Electronic Edges, 2000.Graduation thesis for the degree of Master of Science from the School of Engineering Physics, Royal Institute of Technology, ISBN:91-7170-528-4. See important errata.

## Reports

*Numerical integration of functions originating from quantum mechanics***Rickard Armiento**,*Numerical Integration of Functions Originating from Quantum Mechanics*(2003).

# BIO / CV

# BIO

Rickard Armiento received his Ph.D. in theoretical physics in 2005 at the Royal Institute of Technology (KTH) in Sweden with Prof. Göran Grimvall as supervisor and Dr. Ann E. Mattsson as co-supervisor. His work was on the development of improved computational methods for materials properties. He then received a Humboldt Postdoctoral Fellowship to join the group of Prof. Stephan Kümmel at the University of Bayreuth in Germany, where his work was on the computational description of polarizability. In 2009 he went on a second postdoc in the group of Prof. Gerbrand Ceder at Massachusetts Institute of Technology (MIT) in the USA, where he worked on high-throughput electronic structure calculations for the design of energy materials. Since 2012, Dr. Armiento is at Linköping University in Sweden, where he was appointed Docent in 2015, and associate professor in physical modeling in June 2017. His current research ranges over exchange-correlation energy, high-throughput materials design, properties of graphene, and machine learning for materials properties. Since 2016 he is also an application expert in big data analytics at the National Supercomputer Centre at Linköping University.

# CV

**Full name:**Rickard Roberto Armiento

**Address:**Linköping University,

**Phone:** +46 13 281249

**Email:** rickard.armiento [at] liu.se

**Citizenship:**Swedish

## Present and Previous Positions

- 2017 – present:
**Associate Professor (Universitetslektor), Linköping University, Sweden.** - 2012 – 2017: Assistant Professor (Biträdande universitetslektor), Linköping University, Sweden.
- 2009 – 2012 Postdoc researcher at Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA, USA.
- 2008 – 2009 Postdoc researcher at Department of Physics, Theoretical Physics IV, University of Bayreuth, Germany.
- 2006 – 2007 Alexander von Humboldt Fellowship Postdoc at Department of Physics, Theoretical Physics IV, University of Bayreuth, Germany.

## Education and Degrees

- Apr. 21, 2015:
**Docent in Theoretical and Computational Physics**, Linköping University, Sweden. Lecture:*Designing new materials with supercomputers: theory development and practical application.* - Oct. 27, 2005:
**Ph.D. in Theoretical Physics at Royal Institute of Technology (KTH), Stockholm, Sweden.**Thesis:*The Many-Electron Energy in Density Functional Theory, From Exchange-Correlation Functional Design to Applied Electronic Structure Calculations.*Supervisor: Prof. Göran Grimvall, Co-advisor: Ann E. Mattsson, Sandia National Laboratories, USA. Opponent: Prof. Jens K. Nørskov, Technical University of Denmark. - Apr. 17, 2003: Licentiate (Teknologie Licentiat) in Theoretical Physics at Royal Institute of Technology (KTH), Stockholm, Sweden.
- Apr. 27, 2000: Master of Science in Engineering Physics (Teknisk Fysik) at Royal Institute of Technology (KTH), Stockholm, Sweden.

## Supervision

**Ongoing:****Assistant supervisor of PhD students: Joel Davidsson, Amin Gharavi, Huanyu Li.**

**Past:**- 2017: Main PhD supervisor of Alexander Lindmaa.
- 2016: Examination committee member for PhD defense, Uppsala University (Soumyajyoti Haldar).
- 2015 – 2016: Supervisor of one postdoc for 2 years.
- 2012 – present: Examiner of 3 master's thesis projects, supervisor of one.

## Commissions of Trust and Service to the Community (selected)

- 2015 – present: Responsible for undergraduate engineering physics study profile: Theory, Modelling and Computation at IFM, LiU.
- 2005 – present: Referee for Physical Review Letters and Physical Review B (APS). Occasional referee for National Science Foundation, USA, and other journals.

## Grants

**Major grants as PI:**- 2017 – 2020: VR Projekt Grant, 4 years,
*Semi-Local Density Functional for Accurate Point Defect Properties in Silicon Carbide and Other Materials* *2012 – 2015*: VR Junior Researcher Project Grant, 4 years,*High-Throughput Computational Design of Transition Metal and Rare-Earth-Based Materials for New Energy Technologies.*

- 2017 – 2020: VR Projekt Grant, 4 years,
**Grants as Co-Pi:**- 2016 – 2019: Co-Pi Swedish e-Science Research Centre (SeRC) grant,
Main PIs: Anna Delin (KTH) and Igor Abrikosov (LiU),
*Data-driven computational materials design.* - 2015 – 2018: Co-Pi on VR Project grant, Main PI: Rositza Yakimova
(LiU), 4 year,
*Engineering of graphene-based materials with advanced properties.*

- 2016 – 2019: Co-Pi Swedish e-Science Research Centre (SeRC) grant,
Main PIs: Anna Delin (KTH) and Igor Abrikosov (LiU),
**Other funding**- 2014 – 2015: Academic host of Feodor Lynen Fellow Postdoc, Humboldt Foundation, Germany.

## Teaching, etc.

- 2014 – present: Linköping University, Sweden: Organizer and lecturer
for undergraduate course
*Modern Physics II*(4 ECTS credits). - 2013, 2015: Linköping University, Sweden: Organizer and lecturer for
the graduate course
*Density Functional Theory*(7.5 ECTS credits). - 2013: Linköping University: Organizer and lecturer for undergraduate
course
*Thermodynamics and Statistical Mechanics*(6 ECTS credits) - 2011 Massachusetts Institute of Technology, Cambridge, MA, USA:
Co-organizer and lecturer for parts of the graduate level course
*Materials at Equilibrium.*

# Other works

# Websites, software, etc.

The open materials database is meant as a research database/toolset to aid in materials design. It is currently under construction at this address:

The Open Materials Database is built using a the High-Throughput Toolkit (httk). It is a freely available open source framework for preparing and running calculations, analyzing the results, and store them in a global and/or in a personalized database. Httk documentation and downloads are available here:

Other software I am credited on:

- The Elk FP-LAPW Code
- Deal.II SLEPcWrappers
- Pymatgen
- Socorro pseudopotential converter (Inside download, socorro/fhi_cvt/convgen)

# Computational codes where the Armiento-Mattsson 2005 and the Armiento-Kümmel 2013 functionals are implemented

- Native implementations of AM05 in official release:
- VASP
- Elk (See documentation pdf, section 'xctype') and Excting
- rspt
- Socorro
- LibXC-based implementations, which contain both AM05 and AK13:
- Abinit, ADF, APE, Atomistix ToolKit, AtomPAW, BigDFT, CP2K, DP, Elk, ERKALE, exciting, FHI-AIMS, GPAW, Horton, JDFTx, MADNESS, MOLGW, Octopus, PROFESS, Psi4, Quantum Espresso, WIEN2k, Yambo)

# Datasets

# Non-peer-reviewed reports, etc.

- Numerical integration of functions originating from quantum mechanics: A report on some testing of a numerical scheme for integration of analytic functions. Was also published as part of my PhD thesis.

# Posters:

- Recent developments of subsystem functionals: Solving the subsystem functional puzzle: a poster that I had at a quite early conference, on AM05 and the subsystem functional scheme.
- Ultra non-local response from a semi-local functional: poster on using a modified version of the Becke-Johnson potential construct for polarizabilities.

# Lecture Notes in English

# Lecture Notes in Swedish

- Swedish lecture notes for Thermodynamics and Statistical Mechanics (TFYA12), Linköping University.
- Swedish lecture nodes for parts of Modern Physics II (TFYA74), Linköping University: Computational materials science and quantum chemistry and Quantum Information.

# In media

# News

- Hittar nya material med hjälp av AI - Ny Teknik, Sept 29, 2016.
- Artificial Intelligence Helps in the Discovery of New Materials - Press release from University of Basel, Sept 21, 2016.
- Artificial intelligence reveals new materials, Linköping Press, October 13, 2016.
- Artificial intelligence discovers unknown materials - Nano technology world, Oct 16, 2016.
- Artificial Intelligence Used to Develop New Materials, ChEnected, Sept 22, 2016.
- 112 miljoner till universitetet - Corren, Nov 3, 2011.
- Linköping – 112 miljoner till Linköpings universitet - SVT nyheter, Nov 3, 2011.

# Research discussed in Books, etc.

*Full-Potential Electronic Structure Method: Energy and Force Calculations with Density Functional and Dynamical Mean Field Theory*, John M. Wills and Mebarek Alouani (ISBN:9783642151446) (2010) - Discusses the AM05 functional.*Many-Body Approach to Electronic Excitations: Concepts and Applications*(ISBN: 9783662445938), Friedhelm Bechstedt , (2014) - Discusses the AM05 functional.*Theoretical Modeling of Inorganic Nanostructures: Symmetry and ab-initio Calculations of Nanolayers, Nanotubes and Nanowires*(ISBN:9783662445815), R.A. Evarestov (2015) - Discusses the AM05 functional.*Advances in the Theory of Atomic and Molecular Systems: Conceptual and Computational Advances in Quantum Chemistry*(ISBN:9789048125968), Piotr Piecuch and Jean Maruani (2009)- Discusses our investigation of hte exchange energy density in the Mathieu Gas.*Metallic Systems: A Quantum Chemist's Perspective*(ISBN:9781420060867), Thomas C. Allison and Orkid Coskuner (2011).

# Meetings etc.

# 2018

**Invited talk:**Workshop -*Machine Learning at Interfaces,*June 4 - 8, 2018, CECAM-HQ-EPFL, Lausanne, Switzerland -*Machine Learning for Materials Stability: Are we ML-predicted-Phase Diagram ready?*[Workshop link]**Co-organizer:**Workshop -*Open Databases Integration for Materials Design*, June 11-15, 2018, CECAM-HQ-EPFL, Lausanne, Switzerland -*The high-throughput toolkit and the open materials database: recent developments and the OPTiMaDe API.*[Workshop link]**Co-organizer:**Workshop -*Frontiers in Molecular Dynamics: Machine Learning, Deep Learning and Coarse Graining*, October 10 - 15, 2018, CECAM-ISR, Tel Aviv, Israel -*Machine Learning for Materials Stability: Are we ML-predicted-Phase Diagram ready?*[Workshop link]**Invited talk:**Conference -*Game of Materials,*October 30 - November 2, 2018, Dubrovnik, Croatia -*Materials Design on Three Fronts: Fundamental Theory, Automation, and Artificial Intelligence*[Conference link]

# 2017

**Invited talk:**Workshop -*International Workshop on Machine Learning for Materials Science,*March 9, 2017, Aalto University, Finland -*Materials Design on Three Fronts: Fundamental Theory, Automation, and Machine Learning.*[Workshop link]- Contributed talk: Conference -
*APS March meeting*, New Orleans, Louisiana, March 13 - 17, 2017 -*Semi-Local DFT Functionals with Exact-Exchange-Like Features: Beyond the AK13*[Abstract] (Also credited on talks: Machine learning energies of 2M elpasolite (ABC2D6) crystals, and Modeling of the exact exchange derivative discontinuity in semi-local potentials) - Contributed talk:
*Application Expert Meeting,*April 4 - 5, NSC, Linköping University, Sweden -*The Heffa Hadoop Cluster - and - Machine Learning for Materials Design.* - Talk: Meeting - SeRC sattelite meeting: Electronic Structure
Community, May 12, 2017, Sigtunahöjden, Sigtuna -
*Machine Learning for DFT-quality formation energies + more.* - Lecture: Public Trial Lecture for Appointment as Associate Professor
(Universitetslektor / Senior Lecturer), May 23, 2017, Linköping
University, Sweden -
*Computational Materials Design.* **Invited talk:**Conference -*17th International Conference on Density-Functional Theory and its Applications*(DFT2017), Tällberg, Sweden, August 21 - 25 -*Semi-Local Functionals with Non-vanishing Asymptotic Potentials: Beyond the AK13*[Conference link]- Organizer: Minisymposium in connection to the dissertation of
Alexander Lindmaa:
*Theoretical Prediction of Properties of Atomistic Systems: Methods and Applications,*Linköping University, Sweden, September 7 (half day).

# 2016

**Invited talk:**Workshop -*Exploring Chemical Space with Machine Learning and Quantum Mechanics*, May 30 - June 3, 2016, CECAM-ETHZ, Zurich, Switzerland -*Exploring Data-Driven Methods for Materials Design*. [Abstract]- Invited seminar: June 7, 2016 - Group Seminar THEOS-MARVEL, EPFL,
Lausanne, Switzerland -
*Materials Design on Three Fronts: Fundamental Theory, Automation, and Artificial Intelligence*[Seminar link] **Invited talk:**Conference - Platform for Advanced Scientific Computing (PASC) 2016, June 8 - 10, Lausanne, Switzerland -*Designing New Materials with the High-Throughput Toolkit*[Conference link]- Invited seminar: Group seminar at Physikalische Chemie, Uni Basel,
October 5, 2016, Switzerland:
*Materials Design on Three Fronts: Fundamental Theory, Automation, and Artificial Intelligence.* **Invited talk:**Workshop -*Open Databases Integration for Materials Design*, October 24 - 28, Lorentz Center, Leiden, Netherlands -*The high-throughput toolkit (httk) and the open materials database (omdb).*- Invited seminar: Group seminar at Materiefysik, Royal Insitute of
Technology (KTH), November 23, 2016, Stockholm, Sweden -
*Materials Design on Three Fronts: Fundamental Theory, Automation, and Artificial Intelligence.*

# 2015

- Lecture: Docent Lecture in Theoretical Physics and Computational
Physics, April 20, 2015, Linköping University, Sweden -
*Designing new materials with supercomputers: theory development and practical application.* **Invited talk:**Workshop -*From Many-Body Hamiltonians to Machine Learning and Back*, May 13, 2015, CECAM-DE-MM1P, Dahlem, Berlin, Germany -*Crystal Structure Representations For Machine Learning Models of Formation Energies.*[Confrence link]- Contributed talk:
*Psi-k 2015 Conference,*September 6 - 10, 2015, Donostia-San Sebastian, Kursaal Congress Centre, Spain*- The AK13 exchange functional and beyond.*[Conference link]

# 2014

- Contributed poster: August 20-21, 2014,
*AFM2014 Conference on Advanced Functional Materials,*Vildmarkshotellet Kolmården, Norrköping, Sweden*-*Poster:*Challenges and Opportunities for Energy Materials Design with High-Throughput Computational Screening.* - Contributed talk: March 21 - 25, 2011 - Conference -
*APS March meeting*, Dallas, Texas, USA - Talks:*Quantum oscillations in the kinetic energy density: Gradient corrections from the Airy gas*(given in place of Alexander Lindmaa) [Abstract], and*High-Throughput Screening of Perovskite Alloys for Piezoelectric Performance and Formability*[Abstract] (Also credited on talks: Possible reasons for low open circuit voltage in pyrite (FeS2)) - Talk: December 17, 2014 - Seminar -
*Theory and Modelling Christmas Conference*, Linköping University, Sweden - Talk:*Designing New Materials for Fun and Profit Using High-Throughput Computing.*

# 2013

- Invited seminar: Seminar - Bayreuth University, December 8 - 11,
Bayreuth, Germany -
*An Exchange Energy Functional with a Derivative Discontinuity: Orbital Localization, Charge Transfer, and Band Gaps in Semi-Local Density Functional Theory* - Invited seminar: Seminar - Fritz-Haber-Institut, October 16 - 19,
Berlin, Germany -
*An Exchange Energy Functional with a Derivative Discontinuity: Orbital Localization, Charge Transfer, and Band Gaps in Semi-Local Density Functional Theory* - Poster: Conference -
*DFT2013*, September 9 - 13, Durham UK -*An Exchange Energy Functional with a Derivative Discontinuity: Orbital Localization, Charge Transfer, and Band Gaps in Semi-Local Density Functional Theory*[Conference link] - Invited seminar: Group Seminar, Helsinki University, August 21 - 23,
Finland - Talk: Talk:
- Contributed poster: Conference -
*Nordic Physics Days,*June 12 - 14, Lund, Sweden - Poster: - Contributed talk
*:*Conference -*APS March meeting,*March 18 - 22, 2013, Baltimore, MD, USA -*An Exchange Energy Functional with a Derivative Discontinuity: Orbital Localization, Charge Transfer, and Band Gaps in Semi-Local Density Functional Theory.*

# 2012

- (Credited on talk:
*February 27 - March 2, 2012 - Conference - APS March meeting*, Boston, Massachusetts, USA -*Interpolation schemes for high-throughput prediction of new piezoelectric alloys*[Abstract]*)* - Seminar: Linnaeus seminar organized by Linköping Linnaeus Initiative
for Novel Functional Materials, May 23, 2012, Linköping University,
Sweden -
*Saving the World With Computational Physics?: How High-Throughput Energy Material Design with Improved DFT Functionals can Help Address the Energy Crisis*

# 2011

- Contributed talk: Conference -
*APS March meeting*, March 21 - 25, 2011, Dallas, Texas, USA -*High-Throughput Density Functional Theory Categorization of Ferroelectric Ternary Perovskite Oxides for Use as High-Performance Piezoelectrics*[Abstract] (Also credited on talks: Theoretical modification of WO3 for water splitting, The confinement error corrections for the exchange energy in transition metal oxides, On the origins of the deficiencies of density functional theory exchange-correlation functionals for transition metal oxides, and Volume effects in band gap predictions for solids) - Invited seminar - Department Seminar at Central Michigan University, February 10, 2011, Michigan, USA - Saving the World with Density Functional Theory.

# 2010

- Contributed talk: - Conference -
*APS March meeting*, March 15 - 19, 2010, Portland, Oregon, USA -*Hybrid Density Functional Calculations of Redox Potentials of Transition Metal Compounds*[Abstract] (Also credited on talks: Subsystem functional for confinement physics, and Examining the role of pseudopotentials in exact-exchange-based Kohn-Sham gaps*.)*

# 2009

- (Credited on talk: March 16 -20, 2009 - Conference -
*APS March meeting*, Pittsburgh, Pennsylvania, USA - Calculating self-diffusion in Mo using the AM05 density functional)

# 2008

**Invited talk:***International Conference of Computational Methods in Sciences and Engineering,*September 25 - 30, 2008, Hotel Belvedere Imperial, Hersonissos, Crete, Greece -*Calculating the Response of Molecular Chains with Semi-Local Density Functional Theory.*[Conference paper] [Conference link].

# 2007

- Contributed poster:
*Minerva-Gentner Symposium on: Time-Dependent Density-Functional Theory and Applications,*December 16 - 21,*2007,*Hilton Queen of Sheba, Eilat, Israel*- Ultra non-local response from a semi-local functional.*[Conference link]

# 2005

*Contributed talk:*Conference -*APS March meeting*, March 21 - 25, 2005, Los Angeles, CA, USA -*Building improved functionals for self-consistent DFT by better treatment of electronic surface regions*[Abstract] (Also credited on talks: A functional designed to include surface effects into self-consistent density-functional theory calculations.*)*

# 2004

- Contributed poster: Conference -
*16th Annual Workshop on Recent Developments in Electronic Structure Methods*, May 27 - 30, 2004, Rutgers University, New Brunswick, NJ, USA -*Recent developments of subsystem functionals: Solving the subsystem functional puzzle*.

# 2003

- Contributed talk: Conference -
*APS March meeting*, March 12 - 16, 2003, Austin, TX, USA - Talk:*Subsystem functionals* *in Density Functional Theory Towards a New Class of Exchange-Correlation Functionals*[Abstract]

# 2002

- Attended: Workshop -
*Sandia National Laboratories workshop on Quantum Mechanical Techniques: Exchange-Correlation Functionals in Density Functional Theory*, August 15 - 16, 2002, Wyndham Hotel at the International Sunport, Albuquerque, NM, USA. [Workshop link]. - Contributed talk: Conference - Atomics, Sweden:
*Subsystem functionals, a viable way of extending DFT to even more complicated systems.*

# 2001

- Contributed talk: Conference -
*APS March meeting,*March 12 - 16, 2001, Seattle, WA -*Investigation of the Inverse Radius of the Exchange Hole (a Local Exchange Energy Density) for Two Simple Systems."*[Abstract]. - Contributed talk: Conference International Conference on Applied
Density Functional Theory (DFT2001), January 14-17, 2001,
Vienna/Austria -
*Investigation of the Inverse Radius of the Exchange Hole (a Local Exchange Energy Density) for Two Simple Systems.*[Conference link]

# Calendar

# Teaching

# Project work

# Ph.D. Course and Lecture Series in Density Functional Theory

Ph.D. Course at Linköping University, given every second year, 10 Lectures, To be given next time: starting Oktober 2017.

# Modern Physics II, LiU

Undergraduate course Modern Physics II (TFYA74) at Linköping, given in the sprint term (VT2). Coursebook: Randy Harris: Modern Physics, 2nd ed. , Pearson (new) international edition, 2008 (ISBN-13: 978-0-321-52667-0 or ISBN-13: 978-1-292-02326-7).

# Thermodynamics and Statistical Mechanics, LiU

Undergraduate course Thermodynamics and Statistical Mechanics (TFYA12) at Linköping University. I was course responsible and lecturer in spring 2013. Coursebook: Thermal Physics 2nd edition by Kittel, ISBN: 0716710889, ISBN-13: 978-0716710882.

# Materials at Equilibrium, MIT 3.20

Graduate level course Materials at Equilibrium (3.20) at Massachusetts Institute of Technology. I gave lectures and created exams for the statistical mechanics part of this course in 2011. Course Book: Statistical Mechanics by McQuarrie, ISBN: 1891389157, ISBN-13: 978-1891389153.

# Big Data Analytics – systems and algorithms, LIU

In my role as Application Expert at NSC, I created a Big Data Analytics computer cluster that has been used in the Big Data Analytics course given by IDA, Linköping University, Sweden. For my role in this course, I'm listed as 'Teacher' on the Swedish e-Science Education page for this course.

# Diploma and Project Work Opportunities

*Updated: 2017-08-12. Contact point for these projects:
rickard.armiento [at] liu.se*

I can offer a large range of project work related to my own research. This page contains shorter projects first, and then (below) lists projects suitable on Master's thesis level.

*A short overview of my research for non-experts:* I'm working in the
field of high-throughput computation of material properties. I'm both
involved in developing new theoretical methods for such computations,
and in using these methods to discover (or predict discovery) of new
materials using theoretical methods.

In essence, we make up 'theoretical' crystal structures (for example, by adding / removing / exchanging atoms in known materials). Then we run computer software that solves the underlying quantum mechanical problem for the electrons in these materials, and this way we can predict if any of these materials could possibly be created in reality, and if so, what properties they would have. This way we can search for materials that could be created for use in, for example, the next generation of solar cells, batteries, and similar. This is, in a way, a brute-force method for discovering new materials.

# Smaller Projects (Suitable for project courses, 1-2 weeks of work or more.)

# Larger Projects (Master's thesis, etc.)

## Projects in applied high-throughput computation

**Contact point for these projects: rickard.armiento [at] liu.se**

These projects involve running large-scale database-driven computations, using state-of-the art computational software and working with collections of thousands of material candidates. The project will involve work on software development on our high-throughput computational framework for automatic job creation, submission, retrieval, collection into databases, and automatic analysis.

*High-throughput search of promising piezoelectric fluoride perovskites.*A vast chemical space of possible perovskite-type structures will be screened for materials with beneficial properties to work as modern high-performing peizoelectric materials. Modern computational methods can identify known perovskite oxides currently used or proposed as piezoelectric materials. However, the space of perovskite oxides have more or less been exhaustively explored. This project aims at investigating the closely related, but much less known, space of perovskite fluorides. The project may further expand into investigating other properties of perovskites, e.g., band gaps suitable for solar applications in both oxides and fluorides. The project will be done together with Rickard Armiento at IFM and in collaboration with Igor Abrikosov at IFM, Marco Fornari at Central Michigan University, USA, and Boris Kozinsky at Robert Bosch LLC, Cambridge, USA.*High-throughput estimate of formation energies for rapid assessment of new materials*. To be able to quickly estimate the formation energy of a system to find what materials are at all likely to be formable is a key component of high-through computational methods. The project aims at evaluating a few very fast methods for such estimates. We will test a few effective potential-based methods, orbital-free DFT, and exciting new machine-learning methods. For a PhD project this could either expand into further developing and improving such techniques and/or their application to our high-throughput problems. The project will be done together with Rickard Armiento at IFM and in collaboration with Igor Abrikosov at IFM, and, for the machine-learning part, in collaboration with Anatole von Lilienfeld at Argonne National Laboratory, Illinois, USA.

# Projects in Density Functional Theory, Functional Development

These projects involve in-depth theoretical work in quantum physics, mathematical physics, and to some extent numerical methods with the aim of improving the theoretical methods used to, e.g., predict material properties using computer simulations. Some projects also involve programming and running modern computational software to implement and test the theoretical results.

*This category of projects change frequently, email me for suggestions.*