7.5k citations · 12.1k across the 6 of their papers we have counts for
6 papers
Water dissociation on pristine low-index TiO2 surfaces
Zezhu Zeng, Felix Wodaczek, Keyang Liu +4
Water absorption and dissociation processes on pristine low-index TiO interfaces are important but poorly understood outside the well-studied anatase (101) and rutile (110). To…
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…
Towards Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms
Robert Schade, Tobias Kenter, Hossam Elgabarty +8
We push the boundaries of electronic structure-based \textit{ab-initio} molecular dynamics (AIMD) beyond 100 million atoms. This scale is otherwise barely reachable with classical…
Mapping the Free Energy of Lithium Solvation in the Protic Ionic Liquid Ethylammonuim Nitrate: A Metadynamics Study
Ali Kachmar, Marcelo Carignano, Teodoro Laino +2
Understanding lithium solvation and transport in ionic liquids is important due to their possible application in electrochemical devices. Using first-principles simulations aided b…
Relativistic separable dual-space Gaussian Pseudopotentials from H to Rn
C. Hartwigsen, S. Goedecker, J. Hutter
We generalize the concept of separable dual-space Gaussian pseudopotentials to the relativistic case. This allows us to construct this type of pseudopotential for the whole periodi…
Separable Dual Space Gaussian Pseudo-potentials
S. Goedecker, M. Teter, J. Hutter
We present pseudo-potential coefficients for the first two rows of the periodic table. The pseudo potential is of a novel analytic form, that gives optimal efficiency in numerical…