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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6D vibrational quantum dynamics: Generalized coordinate discrete variable representation and (a)diabatic contraction
TL;DR: In this article, a new discrete variable representation (DVR) in generalized vibrational coordinates is proposed together with a new mixed diabatic/adiabatic contraction technique for the treatment of multidimensional vibrational problems up to high vibrational excitations.
Journal ArticleDOI
The fourth age of quantum chemistry: molecules in motion
Attila G. Császár,Csaba Fábri,Tamás Szidarovszky,Edit Mátyus,Tibor Furtenbacher,Gábor Czakó,Gábor Czakó +6 more
TL;DR: In this Perspective three fundamental algorithms for the variational solution of the time-independent nuclear-motion Schrödinger equation employing exact kinetic energy operators are presented: one based on tailor-made Hamiltonians, one on the Eckart-Watson Hamiltonian, and one on a general internal-coordinate Hamiltonian.
Book ChapterDOI
Theory of Ultrafast Nonadiabatic Excited‐State Processes and their Spectroscopic Detection in Real Time
Wolfgang Domcke,Gerhard Stock +1 more
Journal ArticleDOI
Efficient calculation of highly excited vibrational energy levels of floppy molecules: The band origins of H+3 up to 35 000 cm−1
TL;DR: Corey and Carrington as mentioned in this paper showed that nondirect product finite basis representations (FBRs) can be used efficiently in dynamics calculations for which the rate determining step is the evaluation of Hamiltonian matrix-vector products, as is the case with Lanczos recursion.
Journal ArticleDOI
Trigonometric Interpolation Method for One‐Dimensional Quantum‐Mechanical Problems
TL;DR: In this paper, a rapidly converging difference method, based on harmonic analysis, is described, which can be applied to periodic or nonperiodic bound-state problems of the general Sturm-Liouville type.
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