Zobrazeno 1 - 10
of 44
pro vyhledávání: '"Leimkuhler, Benedict J"'
Autor:
Bethune, Iain, Banisch, Ralf, Breitmoser, Elena, Collis, Antonia B K, Gibb, Gordon, Gobbo, Gianpaolo, Matthews, Charles, Ackland, Graeme J, Leimkuhler, Benedict J
We present MIST, the Molecular Integration Simulation Toolkit, a lightweight and efficient software library written in C++ which provides an abstract in- terface to common molecular dynamics codes, enabling rapid and portable development of new integ
Externí odkaz:
http://arxiv.org/abs/1805.07117
Autor:
Bethune, Iain, Banisch, Ralf, Breitmoser, Elena, Collis, Antonia B.K., Gibb, Gordon, Gobbo, Gianpaolo, Matthews, Charles, Ackland, Graeme J., Leimkuhler, Benedict J.
Publikováno v:
In Computer Physics Communications March 2019 236:224-236
Akademický článek
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We present a general molecular-dynamics simulation scheme, based on the Nose' thermostat, for sampling according to arbitrary phase space distributions. We formulate numerical methods based on both Nose'-Hoover and Nose'-Poincare' thermostats for two
Externí odkaz:
http://arxiv.org/abs/cond-mat/0205008
Discretizations of the Feynman-Kac path integral representation of the quantum mechanical density matrix are investigated. Each infinite-dimensional path integral is approximated by a Riemann integral over a finite-dimensional function space, by rest
Externí odkaz:
http://arxiv.org/abs/cond-mat/0007112
We present a new molecular-dynamics algorithm for integrating the equations of motion for a system of particles interacting with mixed continuous/impulsive forces. This method, which we call Impulsive Verlet, is constructed using operator splitting t
Externí odkaz:
http://arxiv.org/abs/physics/9904066
Publikováno v:
In Journal of Computational Physics 2003 185(2):472-483
Autor:
MAZZI, GIACOMO1 G.Mazzi@sms.ed.ac.uk, LEIMKUHLER, BENEDICT J.1 bleimkuhler@ed.ac.uk
Publikováno v:
SIAM Journal on Scientific Computing. 2011, Vol. 33 Issue 3/4, p2024-2038. 15p.
Autor:
Bond, Stephen D.1 sdbond@uiuc.edu, Leimkuhler, Benedict J.2 b.leimkuhler@ed.ac.uk
Publikováno v:
SIAM Journal on Scientific Computing. 2008, Vol. 30 Issue 1, p134-147. 14p. 4 Diagrams, 4 Graphs.
Autor:
Zhidong Jia1 zj4@mcs.le.ac.uk, Leimkuhler, Benedict J.2 b.leimkuhler@mcs.le.ac.uk
Publikováno v:
Multiscale Modeling & Simulation. 2005, Vol. 4 Issue 2, p563-583. 21p. 10 Graphs.