95 citations · 165 across the 10 of their papers we have counts for
10 papers
First-Principles Nanocapacitor Simulations of the Optical Dielectric Constant in Water Ice
Anthony Mannino, Graciele M. Arvelos, Kedarsh Kaushik +5
We introduce a combined density functional theory (DFT) and non-equilibrium Green's function (NEGF) framework to compute the capacitance of nanocapacitors and directly extract the…
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…
Size and Quality of Quantum Mechanical Data Sets for Training Neural Network Force Fields for Liquid Water
Márcio S. Gomes-Filho, Alberto Torres, Alexandre Reily Rocha +1
Molecular dynamics simulations have been used in different scientific fields to investigate a broad range of physical systems. However, the accuracy of calculation is based on the…
Bias-dependent local structure of water molecule at a metallic interface
Luana S. Pedroza, Pedro Brandimarte, Alexandre Reily Rocha +1
Understanding the local structure of water at the interfaces of metallic electrodes is a key problem in aqueous-based electrochemistry. Nevertheless, a realistic simulation of such…
Local order of liquid water at the electrochemical interface
Luana S. Pedroza, Adrien Poissier, M. -V. Fernández-Serra
We study the structure and dynamics of liquid water in contact with Pd and Au (111) surfaces using \emph{ab initio} molecular dynamics simulations with and without van der Waals in…
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…