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
Citations
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Schwartz interpolation for problems involving the Coulomb potential
TL;DR: Schwartz interpolation was used to derive grid representations particularly adapted to problems involving the Coulomb potential in this paper, where bound state energies, expectation values and radial dipole moments for the hydrogen atom were all reproduced to high accuracy.
Journal ArticleDOI
Vibrational Energy Levels via Finite-Basis Calculations Using a Quasi-Analytic Form of the Kinetic Energy.
Juana Vázquez,Juana Vázquez,Michael E. Harding,Michael E. Harding,John F. Stanton,Jürgen Gauss +5 more
TL;DR: A variational method for the calculation of low-lying vibrational energy levels of molecules with small amplitude vibrations is presented and a Gauss-Hermite quadrature grid representation of the anharmonic potential is used for all the benchmark examples presented.
Journal ArticleDOI
A generalized discrete variable representation approach to interpolating or fitting potential energy surfaces
TL;DR: In this paper, a general interpolation/fitting method is presented for constructing a smooth molecular potential energy surface from ab initio energy points, based on generalized discrete variable representation theory, where a damping term has been introduced.
Journal ArticleDOI
Rotational excitation with pointwise vibrational wave functions
TL;DR: In this article, a procedure for calculating the corresponding rotationally excited states for triatomic molecules represented by either scattering (Jacobi) or Radau coordinates is given, which greatly simplifies the calculation of the Coriolis coupling matrix elements.
Journal ArticleDOI
An efficient basis set representation for calculating electrons in molecules
Jeremiah R. Jones,François-Henry Rouet,Keith V. Lawler,Eugene Vecharynski,Khaled Z. Ibrahim,Samuel Williams,Brant Abeln,Chao Yang,William McCurdy,Daniel J. Haxton,Xiaoye S. Li,Thomas N. Rescigno +11 more
TL;DR: The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalised to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules as mentioned in this paper.
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