95 citations · 165 across the 10 of their papers we have counts for
6 papers · 1 filter
Hexagonal ice density dependence on inter atomic distance changes due to nuclear quantum effects
Lucas T. S. de Miranda, Márcio S. Gomes-Filho, Mariana Rossi +2
Hexagonal ice (), the most common structure of ice, displays a variety of fascinating properties. Despite major efforts, a theoretical description of all its properties i…
Probing Water-Electrified Electrode interfaces: Insights from Au and Pd
Graciele M. Arvelos, Marivi Fernández-Serra, Alexandre R. Rocha +1
The water/electrode interface under an applied bias potential is a challenging out-of-equilibrium phenomenon, which is difficult to accurately model at the atomic scale. In this st…
Temperature and composition dependence of short-range order and entropy, and statistics of bond length: the semiconductor alloy (GaN)(ZnO)
Jian Liu, Luana S. Pedroza, Carissa Misch +2
We present total energy and force calculations on the (GaN)(ZnO) alloy. Site-occupancy configurations are generated by Monte Carlo (MC) simulations, based on a cluste…
Systematic investigation of a family of gradient-dependent functionals for solids
Philipp Haas, Fabien Tran, Peter Blaha +4
Eleven density functionals are compared with regard to their performance for the lattice constants of solids. We consider standard functionals, such as the local-density approximat…
Gradient-dependent density functionals of the PBE type for atoms, molecules and solids
Luana S. Pedroza, Antonio J. R. da Silva, Klaus Capelle
One of the standard generalized-gradient approximations (GGAs) in use in modern electronic-structure theory, PBE, and a recently proposed modification designed specifically for sol…
Simple implementation of complex functionals: scaled selfconsistency
Matheus P. Lima, Luana S. Pedroza, Antonio J. R. da Silva +4
We explore and compare three approximate schemes allowing simple implementation of complex density functionals by making use of selfconsistent implementation of simpler functionals…