4 papers
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…
Non-Orthogonal Density Matrix Perturbation Theory
Anders M. N. Niklasson, Valery Weber, Matt Challacombe
Density matrix perturbation theory [Phys. Rev. Lett. Vol. 92, 193001 (2004)] provides an efficient framework for the linear scaling computation of response properties [Phys. Rev. L…
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…
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…