Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculations
Journal Article
·
· Journal of Chemical Physics
- Theoretische Chemie, Universitaet Bielefeld, Postfach 100131, D-33501 Bielefeld (Germany)
In the multiconfiguration time-dependent Hartree (MCTDH) approach, the wave function is expanded in time-dependent basis functions, called single-particle functions, to increase the efficiency of the wave-packet propagation. The correlation discrete variable representation (CDVR) approach, which is based on a time-dependent discrete variable representation (DVR), can be employed to evaluate matrix elements of the potential energy. The efficiency of the MCTDH method can be further enhanced by using multidimensional single-particle functions. However, up to now the CDVR approach could not be used in MCTDH calculations employing multidimensional single-particle functions, since this would require a general multidimensional non-direct-product DVR scheme. Recently, Dawes and Carrington presented a practical scheme to implement general non-direct-product multidimensional DVRs [R. Dawes and T. Carrington, Jr., J. Chem. Phys. 121, 726 (2004)]. The present work utilizes their scheme in the MCTDH/CDVR approach. The accuracy is tested using the photodissociation of NOCl as example. The results show that the CDVR scheme based on multidimensional time-dependent DVRs allows for an accurate evaluation of the potential in MCTDH calculations with multidimensional single-particle functions.
- OSTI ID:
- 20723016
- Journal Information:
- Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 6 Vol. 123; ISSN JCPSA6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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