156 citations · 157 across the 3 of their papers we have counts for
4 papers · 1 filter
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. IX. Parallel computation of the Coulomb matrix
Chee Kwan Gan, C. J. Tymczak, Matt Challacombe
We present parallelization of a quantum-chemical tree-code [J. Chem. Phys. {\bf 106}, 5526 (1997)] for linear scaling computation of the Coulomb matrix. Equal time partition [J. Ch…
Linear scaling computation of the Fock matrix VII. Periodic Density Functional Theory at the -point
C. J. Tymczak, Matt Challacombe
Linear scaling quantum chemical methods for Density Functional Theory are extended to the condensed phase at the -point. For the two-electron Coulomb matrix, this is achieved wi…
A New View on Geometry Optimization: the Quasi-Independent Curvilinear Coordinate Approximation
Károly Németh, Matt Challacombe
This article presents a new and efficient alternative to well established algorithms for molecular geometry optimization. The new approach exploits the approximate decoupling of mo…