Zobrazeno 1 - 10
of 114
pro vyhledávání: '"Jimmie D. Doll"'
Publikováno v:
Applied Mathematics and Optimization, 78(1), 103-144. Springer
Parallel tempering, or replica exchange, is a popular method for simulating complex systems. The idea is to run parallel simulations at different temperatures, and at a given swap rate exchange configurations between the parallel simulations. From th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::19ead6d6768575b92f1e0d26a5e6d004
https://doi.org/10.1007/s00245-017-9401-9
https://doi.org/10.1007/s00245-017-9401-9
In the present paper we examine the risk-sensitive and sampling issues associated with the problem of calculating generalized averages. By combining thermodynamic integration, stationary phase Monte Carlo, and infinite swapping techniques, we develop
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4c36b345be03ea2f253a15fcad8df088
http://arxiv.org/abs/1610.09968
http://arxiv.org/abs/1610.09968
Publikováno v:
International Journal of Quantum Chemistry. 36:73-78
We discuss here a convenient numerical approach for the construction of double-ended classical trajectories. This problem occurs frequently in both semiclassical and numerical path integral applications. The present approach utilizes a combination of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::699bad43d9551b0d0fc8cdfe8870f5b6
https://doi.org/10.1002/qua.560360810
https://doi.org/10.1002/qua.560360810
Publikováno v:
Molecular Physics. 106:1675-1684
Molecular dynamics (MD) simulations are used to investigate the properties of empty and methane- and carbon-monoxide-containing hydrates. Intermolecular interactions are described by force fields including a combination of anharmonic bond potentials
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d0827d212f156d62bdf003bb9689c677
https://doi.org/10.1080/00268970802314394
https://doi.org/10.1080/00268970802314394
Publikováno v:
The Journal of Chemical Physics. 119:4641-4654
The reweighted random series techniques provide finite-dimensional approximations to the quantum density matrix of a physical system that have fast asymptotic convergence. We study two special reweighted techniques that are based upon the Levy-Ciesie
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b7a8464c062fc82ed7aa452e3f75773c
https://doi.org/10.1063/1.1595640
https://doi.org/10.1063/1.1595640
Autor:
Paul Dupuis, Jimmie D. Doll
We introduce and illustrate a number of performance measures for rare-event sampling methods. These measures are designed to be of use in a variety of expanded ensemble techniques including parallel tempering as well as infinite and partial infinite
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::46708d2259925448bc7ca0a1cad83867
Publikováno v:
Physical Review E. 62:7445-7461
The approach to the ergodic limit in Monte Carlo simulations is studied using both analytic and numerical methods. With the help of a stochastic model, a metric is defined that enables the examination of a simulation in both the ergodic and non-ergod
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c64fc02053a250ef4c939724164c29b8
https://doi.org/10.1103/physreve.62.7445
https://doi.org/10.1103/physreve.62.7445
Publikováno v:
Journal of the American Chemical Society. 122:9189-9195
The temperature dependence of thermal rate constants for hydrogen atom abstraction reactions is studied using transition-state theory with temperature-dependent effective potential energy functions derived from a quantum mechanical path integral anal
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5d85d4aaded0d699b924e028a299c461
https://doi.org/10.1021/ja000674+
https://doi.org/10.1021/ja000674+
Publikováno v:
The Journal of Chemical Physics. 112:10350-10357
We study the 38-atom Lennard-Jones cluster with parallel tempering Monte Carlo methods in the microcanonical and molecular dynamics ensembles. A new Monte Carlo algorithm is presented that samples rigorously the molecular dynamics ensemble for a syst
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6987731c23814c7aba485abb41ca42fd
https://doi.org/10.1063/1.481672
https://doi.org/10.1063/1.481672
Publikováno v:
The Journal of Physical Chemistry A. 103:9521-9526
In the present paper the authors examine the role of dimensionality in the minimization problem. Since it has such a powerful influence on the topology of the associated potential energy landscape, the authors argue that it may prove useful to alter
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::54e6a85d2bc730e3ac72278be586078b
https://doi.org/10.1021/jp9920949
https://doi.org/10.1021/jp9920949