A dynamical correlation functional
The purpose of this work is to search for a justifiable form for a molecular dynamic correlation functional. A detailed examination of Colle and Salvetti's derivation of the LYP functional is presente...
The purpose of this work is to search for a justifiable form for a molecular dynamic correlation functional. A detailed examination of Colle and Salvetti's derivation of the LYP functional is presente...
Fewest-switches with time uncertainty: A modified trajectory surface-hopping algorithm with better accuracy for classically forbidden electronic transitions
We present a modification of Tully's fewest-switches (TFS) trajectory surface-hopping algorithm (also called molecular dynamics with quantum transitions) that is called the fewest-switches with time u...
We present a modification of Tully's fewest-switches (TFS) trajectory surface-hopping algorithm (also called molecular dynamics with quantum transitions) that is called the fewest-switches with time u...
Multicanonical parallel tempering
J. Chem. Phys. 116, 5419 (2002); doi:10.1063/1.1456504
Issue Date: 1 April 2002
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We present a novel implementation of the parallel tempering Monte Carlo method in a multicanonical ensemble. Multicanonical weights are derived by a self-consistent iterative process using a Boltzmann inversion of global energy histograms. This procedure gives rise to a much broader overlap of thermodynamic-property histograms; fewer replicas are necessary in parallel tempering simulations, and the acceptance of trial swap moves can be made arbitrarily high. We demonstrate the usefulness of the method in the context of a grand-multicanonical ensemble, where we use multicanonical simulations in energy space with the addition of an unmodified chemical potential term in particle-number space. Several possible implementations are discussed, and the best choice is presented in the context of the liquid–gas phase transition of the Lennard-Jones fluid. A substantial decrease in the necessary number of replicas can be achieved through the proposed method, thereby providing a higher efficiency and the possibility of parallelization. ©2002 American Institute of Physics.
| History: | Received 29 May 2001; accepted 10 January 2002 |
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http://link.aip.org/link/?JCPSA6/116/5419/1 |
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