scispace - formally typeset
Search or ask a question
Topic

Monte Carlo molecular modeling

About: Monte Carlo molecular modeling is a research topic. Over the lifetime, 11307 publications have been published within this topic receiving 409122 citations.


Papers
More filters
Journal ArticleDOI
TL;DR: A formulation of the shell model as a path integral and Monte Carlo techniques for its evaluation, which linearizes the two-body interaction by an auxiliary field and proves that a wide class of interactions are free of this limitation.
Abstract: We present in detail a formulation of the shell model as a path integral and Monte Carlo techniques for its evaluation. The formulation, which linearizes the two-body interaction by an auxiliary field, is quite general, both in the form of the effective ‘‘one-body’’ Hamiltonian and in the choice of ensemble. In particular, we derive formulas for the use of general (beyond monopole) pairing operators, as well as a novel extraction of the canonical (fixed-particle-number) ensemble via an activity expansion. We discuss the advantages and disadvantages of the various formulations and ensembles and give several illustrative examples. We also discuss and illustrate calculation of the imaginary-time response function and the extraction, by maximum entropy methods, of the corresponding strength function. Finally, we discuss the "sign problem" generic to fermion Monte Carlo calculations, and prove that a wide class of interactions are free of this limitation.

158 citations

Journal ArticleDOI
TL;DR: The phase diagram is determined for the first time for a lattice system of biaxial particles interacting with a second rank anisotropic potential using Monte Carlo simulations for a number of values of the molecular biaXiality.
Abstract: We have determined the phase diagram for a lattice system of biaxial particles interacting with a second rank anisotropic potential using Monte Carlo simulations for a number of values of the molecular biaxiality. We find increasing differences from mean field theory as the biaxiality increases. We have also calculated for the first time the full set of second rank biaxial and uniaxial order parameters and their temperature dependence, and on this basis we comment on the difficulties of measuring phase biaxiality by NMR.

157 citations

Journal ArticleDOI
TL;DR: In this article, a Markov Chain Monte Carlo method is used to obtain the transport and source parameters of propagation models in a diffusion model by measuring the B/C ratio and radioactive cosmic-ray clocks, placing special emphasis on the halo size L of the Galaxy and the local underdense bubble of size rh.
Abstract: Context. Ongoing measurements of the cosmic radiation (nuclear, electronic, and γ-ray) are providing additional insight into cosmicray physics. A comprehensive picture of these data relies on an accurate determination of the transport and source parameters of propagation models. Aims. A Markov Chain Monte Carlo method is used to obtain these parameters in a diffusion model. By measuring the B/C ratio and radioactive cosmic-ray clocks, we calculate their probability density functions, placing special emphasis on the halo size L of the Galaxy and the local underdense bubble of size rh. We also derive the mean, best-fit model parameters and 68% confidence level for the various parameters, and the envelopes of other quantities. Methods. The analysis relies on the USINE code for propagation and on a Markov Chain Monte Carlo technique previously developed by ourselves for the parameter determination. Results. The B/C analysis leads to a most probable diffusion slope δ = 0.86 +0.04

157 citations

Journal ArticleDOI
TL;DR: Numerical simulations show that event-chain algorithms clearly outperform the conventional Metropolis method, and reversible versions of the algorithms, which violate detailed balance, improve the speed of the method even further.
Abstract: In this paper we present the event-chain algorithms, which are fast Markov-chain Monte Carlo methods for hard spheres and related systems. In a single move of these rejection-free methods, an arbitrarily long chain of particles is displaced, and long-range coherent motion can be induced. Numerical simulations show that event-chain algorithms clearly outperform the conventional Metropolis method. Irreversible versions of the algorithms, which violate detailed balance, improve the speed of the method even further. We also compare our method with a recent implementations of the molecular-dynamics algorithm.

157 citations

Journal ArticleDOI
TL;DR: In this paper, a practical formulation of backward evolution for the CCFM small-x evolution equation is discussed and results from its implementation in the new Monte Carlo event-generator Cascade are presented.
Abstract: We discuss a practical formulation of backward evolution for the CCFM small-x evolution equation and show results from its implementation in the new Monte Carlo event-generator Cascade.

157 citations


Network Information
Related Topics (5)
Monte Carlo method
95.9K papers, 2.1M citations
90% related
Matrix (mathematics)
105.5K papers, 1.9M citations
81% related
Differential equation
88K papers, 2M citations
80% related
Phase transition
82.8K papers, 1.6M citations
79% related
Excited state
102.2K papers, 2.2M citations
79% related
Performance
Metrics
No. of papers in the topic in previous years
YearPapers
202313
202242
20212
20203
20198
201853