5 papers
VASP Plugins: Linking the Vienna ab-initio Simulation Package with Python
Sudarshan Vijay, Martijn Marsman, Georg Kresse +1
Implementing novel features and experimental algorithms into widely adopted density functional theory (DFT) codes is frequently hindered by complex legacy architectures and the use…
Capturing exchange-correlation spin-torque effects with a semilocal functional
Marie-Therese Huebsch, Fabien Tran, Martijn Marsman
We cure the lack of exchange-correlation (XC) spin torque in semilocal XC functionals by treating XC effects in the framework of spin-current-density-functional theory (SCDFT), and…
Excited States from Restricted Open Shell Plane-Wave DFT
Michael J. Sahre, Marco Romanelli, Martijn Marsman +2
Variational excited-state density functional theory (DFT) enables the calculation of excited states at a cost comparable to ground-state calculations, but single-configuration appr…
Ab initio calculations of the thermoelectric figure of merit, within the relaxation time approximation
Laurent Chaput, Henrique Miranda, Atsushi Togo +4
In this paper, we propose a computational framework, based on the VASP and phono3py computer codes, to obtain the thermoelectric figure of merit from the electron-phonon and phonon…
Efficient periodic density functional theory calculations of charged molecules and surfaces using Coulomb kernel truncation
Sudarshan Vijay, Martin Schlipf, Henrique Miranda +4
Density functional theory (DFT) calculations of charged molecules and surfaces are critical to applications in electro-catalysis, energy materials and related fields of materials s…