典型文献
Generalized Fourth-Order Decompositions of Imaginary Time Path Integral:Implications of the Harmonic Oscillator
文献摘要：
The imaginary time path integral formalism of-fers a powerful numerical tool for simulating ther-modynamic properties of realistic systems.We show that,when second-order and fourth-order decompositions are employed,they share a re-markable unified analytic form for the partition function of the harmonic oscillator.We are then able to obtain the expression of the thermodynamic property and the leading error terms as well.In order to obtain reasonably optimal values of the free parameters in the gener-alized symmetric fourth-order decomposition scheme,we eliminate the leading error terms to achieve the accuracy of desired order for the thermodynamic property of the harmonic system.Such a strategy leads to an efficient fourth-order decomposition that produces third-order accurate thermodynamic properties for general systems.
文献关键词：
中图分类号：
作者姓名：
Cong Wang;Lihan Zhang;Jian Liu;Jiushu Shao
作者机构：
College of Chemistry and Center for Advanced Quantum Studies,Key Laboratory of Theoretical and Computational Photochemistry,Ministry of Education,Beijing Normal University,Beijing 100875,China;Institute of Condensed Matter and Material Physics,School of Physics,Peking University,Beijing 100871,China;Beijing National Laboratory for Molecular Sciences,Institute of Theoretical and Computational Chemistry,College of Chemistry and Molecular Engineering,Peking University,Beijing 100871,China
文献出处：
引用格式：
[1]Cong Wang;Lihan Zhang;Jian Liu;Jiushu Shao-.Generalized Fourth-Order Decompositions of Imaginary Time Path Integral:Implications of the Harmonic Oscillator)[J].化学物理学报（英文版）,2022(03):516-536
A类：
Decompositions,modynamic
B类：
Generalized,Fourth,Order,Imaginary,Time,Path,Integral,Implications,Harmonic,Oscillator,imaginary,path,integral,formalism,fers,powerful,numerical,tool,simulating,properties,realistic,systems,We,show,that,when,second,order,fourth,decompositions,employed,they,share,markable,unified,analytic,partition,function,harmonic,oscillator,then,obtain,expression,thermodynamic,property,leading,error,terms,well,reasonably,optimal,values,free,parameters,symmetric,scheme,eliminate,achieve,accuracy,desired,Such,strategy,leads,efficient,produces,third,accurate,general
AB值：
0.587835
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