A Parallel Code for Solving the Molecular Time Dependent Schroedinger Equation in Cartesian Coordinates

Journal Article · Thu Aug 13 00:00:00 EDT 2009 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.3225285· OSTI ID:21316995

Suarez, J; Stamatiadis, S; Farantos, S C; Lathouwers, L ^[1]

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1. Institute of Electronic Structure and Laser, Foundation for Research and Technology-Hellas, Iraklion 71110, Crete (Greece)

Reproducing molecular dynamics is at the root of the basic principles of chemical change and physical properties of the matter. New insight on molecular encounters can be gained by solving the Schroedinger equation in cartesian coordinates, provided one can overcome the massive calculations that it implies. We have developed a parallel code for solving the molecular Time Dependent Schroedinger Equation (TDSE) in cartesian coordinates. Variable order Finite Difference methods result in sparse Hamiltonian matrices which can make the large scale problem solving feasible.

• OSTI ID: 21316995
• Journal Information: AIP Conference Proceedings, Vol. 1148, Issue 1; Conference: ICCMSE 2008: International conference on computational methods in sciences and engineering 2008, Hersonissos, Crete (Greece), 25-30 Sep 2008; Other Information: DOI: 10.1063/1.3225285; (c) 2009 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
APPROXIMATIONS
CARTESIAN COORDINATES
FINITE DIFFERENCE METHOD
HAMILTONIANS
MATRICES
MOLECULAR DYNAMICS METHOD
POLYNOMIALS
SCHROEDINGER EQUATION
TIME DEPENDENCE