Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculations

van Harrevelt R, Manthe U (2005)
JOURNAL OF CHEMICAL PHYSICS 123(6).

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Abstract
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. (C) 2005 American Institute of Physics.
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van Harrevelt R, Manthe U. Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculations. JOURNAL OF CHEMICAL PHYSICS. 2005;123(6).
van Harrevelt, R., & Manthe, U. (2005). Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculations. JOURNAL OF CHEMICAL PHYSICS, 123(6).
van Harrevelt, R., and Manthe, U. (2005). Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculations. JOURNAL OF CHEMICAL PHYSICS 123.
van Harrevelt, R., & Manthe, U., 2005. Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculations. JOURNAL OF CHEMICAL PHYSICS, 123(6).
R. van Harrevelt and U. Manthe, “Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculations”, JOURNAL OF CHEMICAL PHYSICS, vol. 123, 2005.
van Harrevelt, R., Manthe, U.: Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculations. JOURNAL OF CHEMICAL PHYSICS. 123, (2005).
van Harrevelt, R., and Manthe, Uwe. “Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculations”. JOURNAL OF CHEMICAL PHYSICS 123.6 (2005).
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