7.7k citations · 9.5k across the 19 of their papers we have counts for
4 papers · 1 filter
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…
Constrained Random Phase Approximation: the spectral method
Merzuk Kaltak, Alexander Hampel, Martin Schlipf +3
We present a constrained Random Phase Approximation (cRPA) method, termed spectral cRPA (s-cRPA), and compare it to established cRPA approaches for Scandium and Copper by varying t…
Self-Refinement of Auxiliary-Field Quantum Monte Carlo via Non-Orthogonal Configuration Interaction
Zoran Sukurma, Martin Schlipf, Georg Kresse
For optimal accuracy, auxiliary-field quantum Monte Carlo (AFQMC) requires trial states consisting of multiple Slater determinants. We develop an efficient algorithm to select the…
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…