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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.


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Journal ArticleDOI
TL;DR: In this article, the authors investigated three Ising models on the simple cubic lattice by means of Monte Carlo methods and finite-size scaling, and found that the correction-to-scaling amplitudes are strongly dependent on the introduction of further-neighbour interactions or a third spin state.
Abstract: We investigate three Ising models on the simple cubic lattice by means of Monte Carlo methods and finite-size scaling. These models are the spin-1/2 Ising model with nearest-neighbour interactions, a spin-1/2 model with nearest-neighbour and third-neighbour interactions, and a spin-1 model with nearest-neighbour interactions. The results are in accurate agreement with the hypothesis of universality. Analysis of the finite-size scaling behaviour reveals corrections beyond those caused by the leading irrelevant scaling field. We find that the correction-to-scaling amplitudes are strongly dependent on the introduction of further-neighbour interactions or a third spin state. In a spin-1 Ising model, these corrections appear to be very small. This is very helpful for the determination of the universal constants of the Ising model. The renormalization exponents of the Ising model are determined as yt=1.587 (2), yh=2.4815 (15) and yi=-0.82 (6). The universal ratio Q=(m2)2/(m4) is equal to 0.6233 (4) for periodic systems with cubic symmetry. The critical point of the nearest-neighbour spin-1/2 model is Kc=0.2216546 (10).

241 citations

Journal ArticleDOI
TL;DR: In this article, the problem of a single spin-down fermion resonantly interacting with a Fermi gas of spin-up particles was solved using the diagrammatic Monte Carlo approach.
Abstract: We use the diagrammatic Monte Carlo approach to solve the problem of a single spin-down fermion resonantly interacting with a Fermi gas of spin-up particles Our solution is important for understanding the phase diagram and properties of the crossover from the BCS regime to the Bose-Einstein condensate in the strongly imbalanced regime On the technical side, we develop a generic sign-problem-tolerant method for exact numerical solution of polaron-type models This is a characteristic example of how Monte Carlo methods can be used to simulate divergent sign-alternating diagrammatic series

241 citations

Journal ArticleDOI
TL;DR: This letter presents a new solution to this problem, where the fermionic determinant is represented using n pseudofermion fields, each with an nth root kernel, within the framework of the rational hybrid Monte Carlo algorithm.
Abstract: There has been much recent progress in the understanding and reduction of the computational cost of the hybrid Monte Carlo algorithm for lattice QCD as the quark mass parameter is reduced. In this letter we present a new solution to this problem, where we represent the fermionic determinant using n pseudofermion fields, each with an nth root kernel. We implement this within the framework of the rational hybrid Monte Carlo algorithm. We compare this algorithm with other recent methods in this area and find it is competitive with them.

239 citations

BookDOI
TL;DR: In this paper, Woźniakowski et al. presented a program committee for the International Journal of Distributed Sensor Networks (GanIzerS) with the following members: Piotr krzyżanowski, Marek kwas, leszek Plaskota, and Grzegorz Wasilkowski.
Abstract: loCal orGanIzerS • Piotr krzyżanowski • Marek kwas • leszek Plaskota • Henryk Woźniakowski (chair) PROGRAM COMMITTEE • William Chen (australia) • ronald Cools (Belgium) • Josef dick (australia) • Henri Faure (France) • alan Genz (USa) • Paul Glasserman (USa) • Stefan Heinrich (Germany) • Fred J. Hickernell (USa) • Stephen Joe (new zealand) • aneta karaivanova (Bulgaria) • alexander keller (Germany) • Frances kuo (australia) • Gerhard larcher (austria) • Pierre l’ecuyer (Canada) • Christiane lemieux (Canada) • Makoto Matsumoto (Japan) • Peter Mathé (Germany) • thomas Müller-Gronbach (Germany) • Harald niederreiter (austria) • erich novak (Germany) • art B. owen (USa) • Friedrich Pillichshammer (austria) • leszek Plaskota (Poland) • klaus ritter (Germany) • Wolfgang Ch. Schmid (austria) • nikolai Simonov (russia) • Ian H. Sloan (australia) • Ilya M. Sobol’ (russia) • Jerome Spanier (USa) • Shu tezuka (Japan) • Xiaoqun Wang (China) • Grzegorz Wasilkowski (USa) • Henryk Woźniakowski (chair) (Poland/USa)

238 citations


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Performance
Metrics
No. of papers in the topic in previous years
YearPapers
202313
202242
20212
20203
20198
201853