7 citations · 23 across the 12 of their papers we have counts for
12 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…
Auxiliary field quantum Monte Carlo at the basis set limit: application to lattice constants
Moritz Humer, Martin Schlipf, Zoran Sukurma +2
We present a plane-wave (PW) implementation of the auxiliary-field quantum Monte Carlo (AFQMC) method within the projector augmented-wave (PAW) formalism in the Vienna ab initio Si…
EPW-VASP interface for first-principles calculations of electron-phonon interactions
Danylo Radevych, Aidan Thorn, Manuel Engel +5
We present an interface between the Vienna \textit{Ab initio} Simulation Package (VASP) and the EPW software for calculating materials properties governed by electron-phonon (e-ph)…
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…
Evaluating First-Principles Electron-Phonon Couplings: Consistency Across Methods and Implementations
Konrad Merkel, Maximilian F. X. Dorfner, Manuel Engel +2
Electron-phonon coupling (EPC) is fundamental for understanding the behavior of molecules and crystals, influencing phenomena such as charge transport, energy transfer, phase trans…
Magnetism-Enhanced Strong Electron-Phonon Coupling in Infinite-Layer Nickelate
Ruiqi Zhang, Yanyong Wang, Manuel Engel +12
Intriguing analogies between the nickelates and the cuprates provide a promising avenue for unraveling the microscopic mechanisms underlying high- superconductivity. While ele…
Exploring the accuracy of the equation-of-motion coupled-cluster band gap of solids
Evgeny Moerman, Henrique Miranda, Alejandro Gallo +7
While the periodic equation-of-motion coupled-cluster (EOM-CC) method promises systematic improvement of electronic band gap calculations in solids, its practical application at th…
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…
Accurate Electron-phonon Interactions from Advanced Density Functional Theory
Yanyong Wang, Manuel Engel, Christopher Lane +9
Electron-phonon coupling (EPC) is key for understanding many properties of materials such as superconductivity and electric resistivity. Although first principles density-functiona…
Towards Large-Scale AFQMC Calculations: Large Time Step Auxiliary-Field Quantum Monte Carlo
Zoran Sukurma, Martin Schlipf, Moritz Humer +2
We report modifications of the ph-AFQMC algorithm that allow the use of large time steps and reliable time step extrapolation. Our modified algorithm eliminates size-consistency er…