Journal ArticleDOI
Calculation of Matrix Elements for One‐Dimensional Quantum‐Mechanical Problems
A. S. Dickinson,P. R. Certain +1 more
TLDR
Matrix elements calculation for one dimensional quantum-mechanical problems using transformation theory using matrix elements was studied in this paper, where transformation theory was used to solve the problem of matrix elements calculation.Abstract:
Matrix elements calculation for one dimensional quantum-mechanical problems using transformation theoryread more
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Excitation and ionization in p + H collisions calculated by direct numerical solution using Laguerre meshes
TL;DR: In this paper, a time-dependent Schrodinger equation is solved directly by using a discrete-variable representation technique using generalized Laguerre quadrature points, which is very useful to study the problems of ionization as well as electronic excitation.
Journal ArticleDOI
Discrete analogs of spherical harmonics and their use in quantum mechanics: The hyperquantization algorithm
TL;DR: In this article, an algorithm for the solution of the Schrodinger equation in a discrete basis is illustrated with reference to the problem of quantization on spheres of any dimension (hyperquantization).
Journal ArticleDOI
Quantum dynamics on massively parallel computers: efficient numerical implementation for preconditioned linear solvers and eigensolvers
Wenwu Chen,Bill Poirier +1 more
TL;DR: A new algorithm for the matrix–vector product operation with greatly improved parallel scalability and a generalization for arbitrary number of nodes and basis sizes are discussed, rendering the resultant parallel quantum dynamics codes suitable for robust application to a wide range of real molecular problems, running on massively parallel computing architectures.
Journal ArticleDOI
Subdivision of phase space for anisotropically interacting water molecules
S. Yu. Epifanov,A.A. Vigasin +1 more
TL;DR: In this article, an efficient numerical algorithm is employed which enables one to perform multidimensional integrations of complicated integrands, and temperature dependence of the second virial coefficient for water is reproduced using the Matsuoka-Clementi-Yoshimine intermolecular water-water potential.
Journal ArticleDOI
Predictions of the solid helium phase diagram
TL;DR: In this paper, the phase line is extended beyond the present experimental range by introducing lattice dynamics corrections, which are increasingly important at high densities and are introduced via a correlated cell model.
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