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Comparison of computational methods for the electrochemical stability window of solid-state electrolyte materials
Tobias Binninger, Aris Marcolongo, Matthieu Mottet +2
Superior stability and safety are key promises attributed to all-solid-state batteries (ASSBs) containing solid-state electrolyte (SSE) compared to their conventional counterparts…
Wavefunction extended Lagrangian Born-Oppenheimer molecular dynamics
Peter Steneteg, Igor A. Abrikosov, Valery Weber +1
Extended Lagrangian Born-Oppenheimer molecular dynamics [Niklasson, Phys. Rev. Lett. 100 123004 (2008)] has been generalized to the propagation of the electronic wavefunctions. The…
Aromatic Borozene
N. Gonzalez Szwacki, V. Weber, C. J. Tymczak
Based on our comprehensive theoretical investigation and known experimental results for small boron clusters, we predict the existence of a novel aromatic inorganic molecule, B12H6…
Higher Order Response in by Perturbed Projection
Valéry Weber, Anders M. N. Niklasson, Matt Challacombe
Perturbed projection for linear scaling solution of the coupled-perturbed self-consistent-field equations [Weber, Niklasson and Challacombe, Phys. Rev.\ Lett. {\bf 92}, 193002 (200…
Linear scaling computation of the Fock matrix. VIII. Periodic boundaries for exact exchange at the -point
C. J. Tymczak, Valéry T. Weber, Eric Schwegler +1
A translationally invariant formulation of the Hartree-Fock (HF) -point approximation is presented. This formulation is achieved through introduction of the Minimum Image Conven…
Ab initio linear scaling response theory: Electric polarizability by perturbed projection
Valery Weber, Anders Niklasson, Matt Challacombe
A linear scaling method for calculation of the static {\em ab inito} response within self-consistent field theory is developed and applied to calculation of the static electric pol…