7.7k citations · 8.6k across the 13 of their papers we have counts for
7 papers · 1 filter
Assessing the Accuracy of Machine Learning Thermodynamic Perturbation Theory: Density Functional Theory and Beyond
Basile Herzog, Mauricio Chagas da Silva, Bastien Casier +5
Machine learning thermodynamic perturbation theory (MLPT) is a promising approach to compute finite temperature properties when the goal is to compare several different levels of a…
Substrate screening approach for quasiparticle energies of two-dimensional interfaces with lattice mismatch
Chunhao Guo, Junqing Xu, Dario Rocca +1
Two-dimensional (2D) materials are outstanding platforms for exotic physics and emerging applications by forming interfaces. In order to efficiently take into account the substrate…
Self-consistent potential correction for charged periodic systems
Mauricio Chagas da Silva, Michael Lorke, Bálint Aradi +5
Supercell models are often used to calculate the electronic structure of local perturbations from the ideal periodicity in the bulk or on the surface of a crystal or in wires. When…
Bridging molecular dynamics and correlated wave-function methods for accurate finite-temperature properties
Dario Rocca, Anant Dixit, Michael Badawi +3
We introduce the "selPT" perturbative approach, based on ab initio molecular dynamics (AIMD), for computing accurate finite-temperature properties by efficiently using correlated w…
First-principles Engineering of Charged Defects for Two-dimensional Quantum Technologies
Feng Wu, Galatas Andrew, Ravishankar Sundararaman +2
Charged defects in 2D materials have emerging applications in quantum technologies such as quantum emitters and quantum computation. Advancement of these technologies requires rati…
Advanced capabilities for materials modelling with Quantum ESPRESSO
P. Giannozzi, O. Andreussi, T. Brumme +47
Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-…