317 citations · 892 across the 11 of their papers we have counts for
11 papers
Semi-Local Exchange-Correlation Approximations in Density Functional Theory
Fabien Tran, Susi Lehtola, Stefano Pittalis +1
Density functional theory has become the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, biochemistr…
Machine Learning-Guided Discovery of Kagome Superconductors YRu3B2 and LuRu3B2
Rose Albu Mustaf, Sajilesh K. P., Sanu Mishra +9
We report the experimental discovery of bulk superconductivity in two kagome lattice compounds, YRuB and LuRuB, which were predicted through machine learning-accele…
Construction of the B88 exchange-energy functional in two dimensions
J. G. Vilhena, E. Rasanen, M. A. L. Marques +1
We construct a generalized-gradient approximation for the exchange-energy density of finite two-dimensional systems. Guided by non-empirical principles, we include the proper small…
Ab-initio angle and energy resolved photoelectron spectroscopy with time-dependent density-functional theory
U. De Giovannini, D. Varsano, M. A. L. Marques +3
We present a time-dependent density-functional method able to describe the photoelectron spectrum of atoms and molecules when excited by laser pulses. This computationally feasible…
On the violation of a local form of the Lieb-Oxford bound
J. G. Vilhena, E. Rasanen, L. Lehtovaara +1
In the framework of density-functional theory, several popular density functionals for exchange and correlation have been constructed to satisfy a local form of the Lieb-Oxford bou…
Density functional theory beyond the linear regime: Validating adiabatic LDA
N. Helbig, J. I. Fuks, M. Casula +4
We present a local density approximation (LDA) for one-dimensional (1D) systems interacting via the soft-Coulomb interaction based on quantum Monte-Carlo calculations. Results for…