The imaginary time path integral formalism offers a powerful numerical tool for simulating thermodynamic properties of realistic systems.We show that,when second-order and fourth-order decompositions are employed,they...The imaginary time path integral formalism offers a powerful numerical tool for simulating thermodynamic properties of realistic systems.We show that,when second-order and fourth-order decompositions are employed,they share a remarkable 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 generalized 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 thirdorder accurate thermodynamic properties for general systems.展开更多
基金supported by the National Natural Science Foundation of China(No.21961142017,No.22073009 and No.21421003)the Ministry of Science and Technology of China(No.2017YFA0204901)。
文摘The imaginary time path integral formalism offers a powerful numerical tool for simulating thermodynamic properties of realistic systems.We show that,when second-order and fourth-order decompositions are employed,they share a remarkable 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 generalized 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 thirdorder accurate thermodynamic properties for general systems.
