Meta-Local Density Functionals: A New Rung on Jacob’s Ladder

por Lehtola, Susi, Marques, Miguel A. L.
Publicado 2021

A primer in density functional theory

por Nogueira, Fernando, Marques, Miguel A L, Fiolhais, Carlos
Publicado 2003

Direct insight into the structure-property relation of interfaces from constrained crystal structure prediction

por Sun, Lin, Marques, Miguel A. L., Botti, Silvana
Publicado 2021

Validation of Pseudopotential Calculations for the Electronic Band Gap of Solids

por Borlido, Pedro, Doumont, Jan, Tran, Fabien, Marques, Miguel A. L., Botti, Silvana
Publicado 2020

Crystal graph attention networks for the prediction of stable materials

por Schmidt, Jonathan, Pettersson, Love, Verdozzi, Claudio, Botti, Silvana, Marques, Miguel A. L.
Publicado 2021

A dataset of 175k stable and metastable materials calculated with the PBEsol and SCAN functionals

por Schmidt, Jonathan, Wang, Hai-Chen, Cerqueira, Tiago F. T., Botti, Silvana, Marques, Miguel A. L.
Publicado 2022

High-throughput search of ternary chalcogenides for p-type transparent electrodes

por Shi, Jingming, Cerqueira, Tiago F. T., Cui, Wenwen, Nogueira, Fernando, Botti, Silvana, Marques, Miguel A. L.
Publicado 2017

Large-Scale Benchmark of Exchange–Correlation Functionals for the Determination of Electronic Band Gaps of Solids

por Borlido, Pedro, Aull, Thorsten, Huran, Ahmad W., Tran, Fabien, Marques, Miguel A. L., Botti, Silvana
Publicado 2019

Emergence of superconductivity in doped H(2)O ice at high pressure

por Flores-Livas, José A., Sanna, Antonio, Graužinytė, Miglė, Davydov, Arkadiy, Goedecker, Stefan, Marques, Miguel A. L.
Publicado 2017

Time-Dependent Density Functional Theory

por Marques, Miguel A.L, Ullrich, Carsten A, Nogueira, Fernando, Rubio, Angel, Burke, Kieron, Gross, Eberhard K. U
Publicado 2006