154 citations · 879 across the 23 of their papers we have counts for
23 papers
A test drive for exchange-correlation functionals on noncollinear magnets: MnIr, MnGe, NiS, and YMnO
Marie-Therese Huebsch, Martijn Marsman, Jacques K. Desmarais +2
A first-principles description of noncollinear magnets is challenging, and the practical behavior of genuinely noncollinear exchange-correlation approximations is largely untested.…
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…
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…
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…