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:
Computational codes where the Armiento-Mattsson 2005 and the Armiento-Kümmel 2013 functionals are implemented
- Native implementations of AM05 in official release:
- Elk (See documentation pdf, section 'xctype') and Excting
- 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)
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.
- 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.