The Lagrange-mesh method is an approximate variational method taking the form of equations on a grid thanks to the use of a Gauss-quadrature approximation. The variational …
R Izsák, F Neese - The Journal of chemical physics, 2011 - pubs.aip.org
The “chain of spheres”(COS) algorithm, as part of the RIJCOSX SCF procedure, approximates the exchange term by performing analytic integration with respect to the …
DT Colbert, WH Miller - The Journal of chemical physics, 1992 - pubs.aip.org
A novel discrete variable representation (DVR) is introduced for use as the L 2 basis of the S‐ matrix version of the Kohn variational method [Zhang, Chu, and Miller, J. Chem. Phys. 8 8 …
Developments during the last two decades in nuclear motion theory made it possible to obtain variational solutions to the time-independent, nuclear-motion Schrödinger equation of …
G Rauhut - The Journal of chemical physics, 2004 - pubs.aip.org
An automatic procedure for the generation of potential energy surfaces based on high level ab initio calculations is described. It allows us to determine the vibrational wave functions for …
B Shizgal - Scientific Computation. Springer, 2015 - Springer
Spectral and pseudospectral methods have become increasingly popular as higher order methods for the solution of partial differential and integral equations (Azaïez et al. 2013). A …
T Carrington - The Journal of Chemical Physics, 2017 - pubs.aip.org
In this perspective, I review methods for computing (ro-) vibrational energy levels and wavefunctions of molecules with more than four atoms. I identify three problems one …
Z Sun, H Guo, DH Zhang - The Journal of chemical physics, 2010 - pubs.aip.org
The S-matrix for a scattering system provides the most detailed information about the dynamics. In this work, we discuss the calculation of S-matrix elements for the A+ BC→ AB+ …
Z Sun, X Lin, SY Lee, DH Zhang - The Journal of Physical …, 2009 - ACS Publications
A new time-dependent wavepacket method is developed to study the A+ BC→ AB+ C, AC+ B reaction at the state-to-state level. The method only requires propagation of the …