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

  1. Rapid discovery of stable materials by coordinate-free coarse graining
    R. E. A. Goodall, A. S. Parackal, F. A. Faber, R. Armiento, and A. A. Lee, , Science Advances 8, eabn4117 (2022).
  2. Machine learning approach for longitudinal spin fluctuation effects in bcc Fe at ${T}_{c}$ and under Earth-core conditions
    M. Arale Brännvall, D. Gambino, R. Armiento, and B. Alling, , Phys. Rev. B 105, 144417 (2022).
  3. Graph-based machine learning beyond stable materials and relaxed crystal structures
    F. Ekström Kelvinius, R. Armiento, and F. Lindsten, , Phys. Rev. Materials 6, 033801 (2022).
  4. Predicting elastic properties of hard-coating alloys using ab-initio and machine learning methods
    H. Levämäki, F. Tasnádi, D. G. Sangiovanni, L. J. S. Johnson, R. Armiento, and I. A. Abrikosov, , Npj Comput Mater 8, 1 (2022).
  5. ADAQ: Automatic workflows for magneto-optical properties of point defects in semiconductors
    J. Davidsson, V. Ivády, R. Armiento, and I. A. Abrikosov, , Computer Physics Communications 269, 108091 (2021).
  6. High thermoelectric power factor of pure and vanadium-alloyed chromium nitride thin films
    M. A. Gharavi, D. Gambino, A. le Febvrier, F. Eriksson, R. Armiento, B. Alling, and P. Eklund, , Materials Today Communications 28, 102493 (2021).
  7. OPTIMADE, an API for exchanging materials data
    C. W. Andersen et al., , Sci Data 8, 217 (2021).
  8. Identification of materials with strong magnetostructural coupling using computational high-throughput screening
    L. Casillas-Trujillo, R. Armiento, and B. Alling, , Phys. Rev. Materials 5, 034417 (2021).
  9. Theoretical study of the phase transitions and electronic structure of (Zr0.5, Mg0.5)N and (Hf0.5, Mg0.5)N
    M. A. Gharavi, R. Armiento, B. Alling, and P. Eklund, , J Mater Sci 56, 305 (2021).
  10. Phase Transformation and Superstructure Formation in (Ti0.5, Mg0.5)N Thin Films through High-Temperature Annealing
    M. A. Gharavi, A. le Febvrier, J. Lu, G. Greczynski, B. Alling, R. Armiento, and P. Eklund, , Coatings 11, 89 (2021).
  11. Identification of divacancy and silicon vacancy qubits in 6H-SiC
    J. Davidsson, V. Ivády, R. Armiento, T. Ohshima, N. T. Son, A. Gali, and I. A. Abrikosov, , Appl. Phys. Lett. 114, 112107 (2019).
  12. 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).
  13. Theoretical study of phase stability, crystal and electronic structure of MeMgN2 (Me = Ti, Zr, Hf) compounds
    M. A. Gharavi, R. Armiento, B. Alling, and P. Eklund, , J Mater Sci 53, 4294 (2018).
  14. 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).
  15. 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).
  16. Challenges for semilocal density functionals with asymptotically nonvanishing potentials
    T. Aschebrock, R. Armiento, and S. Kümmel, , Phys. Rev. B 96, 075140 (2017).
  17. Orbital nodal surfaces: Topological challenges for density functionals
    T. Aschebrock, R. Armiento, and S. Kümmel, , Phys. Rev. B 95, 245118 (2017).
  18. Strong piezoelectric response in stable TiZnN2, ZrZnN2, and HfZnN2 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).
  19. Changes in work function due to NO2 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).
  20. Energetics of the AK13 semilocal Kohn-Sham exchange energy functional
    A. Lindmaa and R. Armiento, , Phys. Rev. B 94, 155143 (2016).
  21. Machine Learning Energies of 2 Million Elpasolite (ABC2D6) Crystals
    F. A. Faber, A. Lindmaa, O. A. von Lilienfeld, and R. Armiento, , Phys. Rev. Lett. 117, 135502 (2016).
  22. 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).
  23. 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).
  24. 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).
  25. A theoretical investigation of mixing thermodynamics, age-hardening potential, and electronic structure of ternary M11–xM2xB2 alloys with AlB2 type structure
    B. Alling, H. Högberg, R. Armiento, J. Rosen, and L. Hultman, , Scientific Reports 5, 9888 (2015).
  26. 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).
  27. 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).
  28. 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).
  29. 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).
  30. 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).
  31. 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).
  32. 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).
  33. 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).
  34. Orbital Localization, Charge Transfer, and Band Gaps in Semilocal Density-Functional Theory
    R. Armiento and S. Kümmel, , Phys. Rev. Lett. 111, 036402 (2013).
  35. Low intensity conduction states in FeS2: 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).
  36. 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).
  37. 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).
  38. 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).
  39. 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).
  40. 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).
  41. 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).
  42. 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).
  43. 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).
  44. Implementing and testing the AM05 spin density functional
    A. E. Mattsson and R. Armiento, , Phys. Rev. B 79, 155101 (2009).
  45. 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).
  46. Electronic surface error in the Si interstitial formation energy
    A. E. Mattsson, R. R. Wixom, and R. Armiento, , Phys. Rev. B 77, 155211 (2008).
  47. 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).
  48. 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).
  49. 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).
  50. Functional designed to include surface effects in self-consistent density functional theory
    R. Armiento and A. E. Mattsson, , Phys. Rev. B 72, 085108 (2005).
  51. Alternative separation of exchange and correlation in density-functional theory
    R. Armiento and A. E. Mattsson, , Phys. Rev. B 68, 245120 (2003).
  52. 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).
  53. 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

  1. A First Step towards Extending the Materials Design Ontology
    M. A. N. Pour, H. Li, R. Armiento, and P. Lambrix, , in (2021).
  2. Calculating the Response of Molecular Chains with Semi-Local Density Functional Theory
    R. Armiento, , edited by G. Maroulis and T. E. Simos, Vol. 1108 (AIP, Heraklion, Crete (Greece), 2009), pp. 98–107.

Book Sections

  1. Database-Driven High-Throughput Calculations and Machine Learning Models for Materials Design
    R. Armiento, , edited by K. T. Schütt, S. Chmiela, O. A. von Lilienfeld, A. Tkatchenko, K. Tsuda, and K.-R. Müller (Springer International Publishing, Cham, 2020), pp. 377–395.DOI: 10.1007/978-3-030-40245-7_17
  2. Big Semantic Data Processing in the Materials Design Domain
    Patrick Lambrix, Rickard Armiento, Anna Delin, and Huanyu Li, (Springer, Cham, 2018), pp. 1–8.DOI: 10.1007/978-3-319-63962-8_293-1

Theses

  1. 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.
  2. 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.
  3. 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

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