4.5k citations · 4.6k across the 7 of their papers we have counts for
7 papers
Randomized Block Davidson Eigensolvers for Plane-Wave Density-Functional Theory
Moritz Gubler, Taejun Park, Augustin Bussy +4
Iterative diagonalization is the dominant cost of plane-wave density-functional theory (DFT), with search-space orthogonalization scaling particularly quickly with problem size and…
CP2K: An electronic structure and molecular dynamics software package - Dynamics, Transport, and Spectroscopic Response
Jan Wilhelm, Anna-Sophia Hehn, Hossam Elgabarty +39
One of the distinguishing aspects of CP2K is its seamless integration of diverse structural and transition-state optimization techniques with advanced sampling approaches including…
The CP2K Program Package Made Simple
Marcella Iannuzzi, Jan Wilhelm, Frederick Stein +24
CP2K is a versatile open-source software package for simulations across a wide range of atomistic systems, from isolated molecules in the gas phase to low-dimensional functional ma…
Predicting the Charge Density Response in Metal Electrodes
Andrea Grisafi, Augustin Bussy, Mathieu Salanne +1
The computational study of energy storage and conversion processes calls for simulation techniques that can reproduce the electronic response of metal electrodes under electric fie…
First principles correction scheme for linear-response time-dependent density functional theory calculations of core electronic states
Augustin Bussy, Jürg Hutter
Linear-response time-dependent density functional theory (LR-TDDFT) for core level spectroscopy using standard local functionals suffers from self-interaction error and a lack of o…
CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations
Thomas D. Kühne, Marcella Iannuzzi, Mauro Del Ben +36
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is…
Strain-induced polar discontinuities in two-dimensional materials from combined first-principles and Schrödinger-Poisson simulations
Augustin Bussy, Giovanni Pizzi, Marco Gibertini
The local application of mechanical stress in piezoelectric materials gives rise to boundaries across which the electric polarization changes. Polarization charges appear along suc…