scispace - formally typeset
Open AccessJournal ArticleDOI

A pointwise representation of the s-matrix Kohn variational principle for quantum scattering

Andrew C. Peet, +1 more
- 19 Aug 1988 - 
- Vol. 149, Iss: 3, pp 257-264
Reads0
Chats0
TLDR
In this article, a method for reducing the complexity of scattering calculations carried out using the Kohn variational principle is proposed, which is based upon the use of a pointwise representation for the L 2 part of the basis set and eliminates the need to explicitly evaluate any integrals involving such functions.
About: 
This article is published in Chemical Physics Letters.The article was published on 1988-08-19 and is currently open access. It has received 17 citations till now. The article focuses on the topics: Pointwise & Variational principle.

read more

Citations
More filters
Journal ArticleDOI

Minimum-error method for scattering problems in quantum mechanics: Two stable and efficient implementations.

Burcin Temel, +2 more
- 07 Sep 2006 - 
TL;DR: Two implementations of the minimum error method (MEM), a least-squares minimization for scattering problems in quantum mechanics, are examined and it is found that, unlike KVP, MEM is numerically stable when the authors use the R-matrix asymptotic condition and gives accurate wave functions in the interaction region.
Journal ArticleDOI

Calculation of an atom–surface scattering model using the S-matrix KVP

Linda E. Heidinger
- 21 Jun 1999 - 
TL;DR: In this paper, the S-matrix Kohn variational principle (KVP) was used to solve the model elastic atom-surface scattering problem with the L2 basis.
Book ChapterDOI

Recent Developments in the Quantum Mechanical Theory of Chemical Reaction Rates

William H. Miller
TL;DR: In this paper, the saddle point on the potential energy surface is considered and a transition state theory based on the locally "good" action variables about the saddle points is proposed, which includes nonseparable coupling between all degrees of freedom (including the reaction coordinate) in a unified manner.
Journal ArticleDOI

Gaussian basis functions for highly oscillatory scattering wavefunctions

Barry P. Mant, +1 more
- 19 Mar 2018 - 
TL;DR: In this paper, the UK Engineering and Physical Sciences Research Council (EPSRC) provided a Doctoral Training Account studentship for BPM, grant number EP/K502960/1.
Journal ArticleDOI

A study of pseudoresonances in the application of the Schwinger variational principle to electron scattering from atomic hydrogen

Charles A. Weatherford, +2 more
- 19 Jun 2009 - 
TL;DR: In this article, Apagyi et al. applied the Lippman-Schwinger equation to s-wave electron-hydrogen atom scattering and derived pseudoresonance parameters from the separable potential.
References
More filters
Journal ArticleDOI

Generalized discrete variable approximation in quantum mechanics

John C. Light, +2 more
- 01 Feb 1985 - 
TL;DR: The formal definition of the generalized discrete variable representation for quantum mechanics and its connection to the usual variational basis representation (VBR) is given and the DVR is shown to be accurate in itself, and an efficient representation for optimizing basis set parameters.
Book

The method of weighted residuals and variational principles : with application in fluid mechanics, heat and mass transfer

Bruce A. Finlayson
Book

The method of weighted residuals and variational principles

Bruce A. Finlayson
TL;DR: In this article, the method of Weighted Residuals is used to solve boundary-value problems in heat and mass transfer problems, and convergence and error bounds are established.
Journal ArticleDOI

Calculation of Matrix Elements for One‐Dimensional Quantum‐Mechanical Problems and the Application to Anharmonic Oscillators

David O. Harris, +2 more
- 01 Sep 1965 - 
TL;DR: In this paper, a simple method using the techniques of transformation theory for the generation of the matrix elements of unusual potential functions for one-dimensional quantum-mechanical problems is described.
Journal ArticleDOI

Exact Quantum-Mechanical Calculation of a Collinear Collision of a Particle with a Harmonic Oscillator

Don Secrest, +1 more
- 15 Dec 1966 - 
TL;DR: In this article, a semi-empirical formula for computing quantum-mechanical transition probabilities for collinear collision of an atom with a diatomic molecule is given.
Related Papers (5)

A new basis set method for quantum scattering calculations

William H. Miller, +1 more
- 01 Jun 1987 - 

Quantum scattering via the S‐matrix version of the Kohn variational principle

John Z. H. Zhang, +3 more
- 15 May 1988 - 

Quantum reactive scattering via the S-matrix version of the Kohn variational principle: Integral cross sections For H+H2(ν1=j1=0)→H2(ν2=1, j2= 1, 3) + H in the energy range Etotal = 0.9–1.4 eV

John Z. H. Zhang, +1 more
- 30 Dec 1988 - 

New method for quantum reactive scattering, with applications to the 3-D H+H2 reaction

John Z. H. Zhang, +1 more
- 09 Oct 1987 - 

Variational Methods in Nuclear Collision Problems

Walter Kohn
- 15 Dec 1948 - 
Frequently Asked Questions (1)
Q1. What contributions have the authors mentioned in the paper "A pointwise representation of the s-matrix kohn variational principle for quantum scattering" ?

In this paper, a pointwise representation of the Kohn variational expression for the L2 part of the basis set is proposed.