# A multi-configurational time-dependent Hartree approach to the direct calculation of thermal rate

## Related Articles

- Interaction effects on atomic laboratory trapped Bose-Einstein condensates. Briscese, Fabio // European Physical Journal B -- Condensed Matter;Aug2013, Vol. 86 Issue 8, p1
We discuss the effect of inter-atoms interactions on the condensation temperature T of an atomic laboratory trapped Bose-Einstein condensate. We show that, in the mean-field Hartree-Fock and semiclassical approximations, interactions produce a shift Î” T/ T â‰ˆ b( a/Î») + b( a/Î») +...

- Group theoretical analysis of the Hartreeâ€“Fockâ€“Bogoliubov equation. II.The case of the electronic system with tricrinic lattice symmetry. Ozaki, Masa-aki // Journal of Mathematical Physics;Jul85, Vol. 26 Issue 7, p1521
This paper describes a group theoretical classification of the temperatureâ€”Hartree-FockBogoliubov (HFB) equation in a crystalline solid system and the electronic state of the system. It is shown that the state with a single-order parameter (charge density wave, spin density wave, etc.) is...

- Interelectronic moments of atoms in position and momentum spaces. Koga, Toshikatsu; Matsuyama, Hisashi // Journal of Chemical Physics;11/22/1997, Vol. 107 Issue 20, p8510
Discusses the calculation of interelectronic moments in position and momentum space of atomic systems within the Hartree-Fock framework. Structure of intracule density;Moments from characteristic function; Interelectronic moments in momentum space.

- Time-dependent rotated Hartree: Formal development. Meyer, H.-D.; Kucˇar, J.; Cederbaum, L. S. // Journal of Mathematical Physics;Jun88, Vol. 29 Issue 6, p1417
A new approximation for solving the time-dependent SchrÃ¶dinger equation is proposed. It improves the time-dependent Hartree approximation by including time-dependent unitary operators acting on the Hartree product. This allows for the approximate description of the correlation between the...

- Erratum: Spin-unrestricted time-dependent Hartreeâ€“Fock theory of frequency-dependent linear and nonlinear optical properties [J. Chem. Phys. 104, 6590 (1996)]. Karna, Shashi P. // Journal of Chemical Physics;10/8/1996, Vol. 105 Issue 14, p6091
Presents a correction on an article about spin-unrestricted time-dependent Hartree-Fock theory of frequency-dependent linear and nonlinear optical properties.

- Density-matrix functional theory for the N-particle ground state. Zumbach, Gil; Maschke, Klaus // Journal of Chemical Physics;6/15/1985, Vol. 82 Issue 12, p5604
We discuss the one-particle density-matrix functional theory for the N-particle ground-state problem. Using the variational principle we obtain a set of self-consistent equations which could be useful for practical calculations. The derived relation between the eigenvalues of the density matrix...

- Energy equipartitioning in the classical time-dependent Hartree approximation. Straub, John E.; Karplus, Martin // Journal of Chemical Physics;5/15/1991, Vol. 94 Issue 10, p6737
In the classical time-dependent Hartree approximation (TDH), the dynamics of a single molecule is approximated by that of a â€˜â€˜fieldâ€™â€™ (each field being N â€˜â€˜copiesâ€™â€™ of the molecule which are transparent to one another while interacting with the...

- Ab initio study of the electronic spectrum of a Cs11O3 cluster. Wang, Ping; Ermler, Walter C. // Journal of Chemical Physics;6/1/1991, Vol. 94 Issue 11, p7231
Geometries and electronic states of the cesium suboxide cluster Cs11O3 are investigated by means of ab initio Hartreeâ€“Fock calculations. Relativistic effective core potentials are employed to represent core electrons in the atoms while Gaussian-type orbital basis sets are used to describe...

- Water molecules in different crystal surroundings: Vibrational Oâ€“H frequencies from ab initio calculations. Ojamäe, Lars; Hermansson, Kersti // Journal of Chemical Physics;6/15/1992, Vol. 96 Issue 12, p9035
Ab initio quantum-mechanical calculations of anharmonic frequencies for the water Oâ€“H vibrations have been performed for a series of crystalline hydrates. In each case, the potential-energy curve for the uncoupled water Oâ€“H stretch was derived at the Mo\llerâ€“Plesset MP2...