气候变化领域集成服务门户(CCPortal): Path integral molecular dynamics for bosons

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DOI	10.1073/pnas.1913365116
	Path integral molecular dynamics for bosons
	Hirshberg B.; Rizzi V.; Parrinello M.
发表日期	2019
ISSN	0027-8424
起始页码	21445
结束页码	21449
卷号	116 期号:43
英文摘要	Trapped bosons exhibit fundamental physical phenomena and are at the core of emerging quantum technologies. We present a method for simulating bosons using path integral molecular dynamics. The main difficulty in performing such simulations is enumerating all ring-polymer configurations, which arise due to permutations of identical particles. We show that the potential and forces at each time step can be evaluated by using a recurrence relation which avoids enumerating all permutations, while providing the correct thermal expectation values. The resulting algorithm scales cubically with system size. The method is tested and applied to bosons in a 2-dimensional (2D) trap and agrees with analytical results and numerical diagonalization of the many-body Hamiltonian. An analysis of the role of exchange effects at different temperatures, through the relative probability of different ring-polymer configurations, is also presented. © 2019 National Academy of Sciences. All rights reserved.
英文关键词	Bosons; Cold atoms; Molecular dynamics; Path integrals
语种	英语
scopus关键词	polymer; algorithm; Article; boson; density; energy; force; molecular dynamics; path integral molecular dynamics; priority journal; temperature
来源期刊	Proceedings of the National Academy of Sciences of the United States of America
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/160337
作者单位	Hirshberg, B., Department of Chemistry and Applied Biosciences, ETH Zurich, Zurich, 8092, Switzerland, Institute of Computational Sciences, Università della Svizzera Italiana, Lugano, 6900, Switzerland; Rizzi, V., Department of Chemistry and Applied Biosciences, ETH Zurich, Zurich, 8092, Switzerland, Institute of Computational Sciences, Università della Svizzera Italiana, Lugano, 6900, Switzerland; Parrinello, M., Department of Chemistry and Applied Biosciences, ETH Zurich, Zurich, 8092, Switzerland, Institute of Computational Sciences, Università della Svizzera Italiana, Lugano, 6900, Switzerland, Atomistic Simulations, Italian Institute of Technology, Genova, 16163, Italy
推荐引用方式 GB/T 7714	Hirshberg B.,Rizzi V.,Parrinello M.. Path integral molecular dynamics for bosons[J],2019,116(43).
APA	Hirshberg B.,Rizzi V.,&Parrinello M..(2019).Path integral molecular dynamics for bosons.Proceedings of the National Academy of Sciences of the United States of America,116(43).
MLA	Hirshberg B.,et al."Path integral molecular dynamics for bosons".Proceedings of the National Academy of Sciences of the United States of America 116.43(2019).