Path Integral Molecular Dynamics on Cong Wang

Path Integral Molecular Dynamics on Cong Wanghttps://frankcongwang.github.io/tags/path-integral-molecular-dynamics/Recent content in Path Integral Molecular Dynamics on Cong WangHugo -- 0.147.2enMon, 15 Jun 2026 00:00:00 +0000Revisiting the fermion sign problem from the structure of Lee-Yang zeros. III. Re-weighted simulation and identification of zeroshttps://frankcongwang.github.io/papers/paper1/Mon, 01 Jan 0001 00:00:00 +0000https://frankcongwang.github.io/papers/paper1/We propose a numerical method to obtain the Lee-Yang zeros of general interacting systems and use the zero distribution to guide fermionic PIMD simulations.Revisiting the fermion sign problem from the structure of Lee-Yang zeros. II. Finite temperature results and continuation on the complex planehttps://frankcongwang.github.io/papers/paper2/Mon, 15 Jun 2026 00:00:00 +0000https://frankcongwang.github.io/papers/paper2/We analyze the movement of Lee-Yang zeros at finite temperature and propose an analytic continuation method to obtain low-temperature properties of fermionic systems.Lee-Yang zeros and path integral molecular dynamics of indistinguishable particleshttps://frankcongwang.github.io/presentations/presentation3/Sat, 11 Apr 2026 00:00:00 +0000https://frankcongwang.github.io/presentations/presentation3/Awarded poster at the 35th Chinese Chemical Society Congress, Chongqing, April 11–14, 2026.Revisiting the fermion sign problem from the structure of Lee-Yang zeros. I. The form of the partition function for anyons and its zeros at 0 Khttps://frankcongwang.github.io/papers/paper3/Thu, 15 Jan 2026 00:00:00 +0000https://frankcongwang.github.io/papers/paper3/We connect the fermion sign problem to the Lee-Yang theory of phase transitions and show that the partition function of indistinguishable particles is a polynomial with fixed zeros at zero temperature.An efficient integrator scheme for sampling the (quantum) isobaric–isothermal ensemble in (path integral) molecular dynamics simulationshttps://frankcongwang.github.io/papers/paper4/Fri, 01 Aug 2025 00:00:00 +0000https://frankcongwang.github.io/papers/paper4/We develop an efficient integrator scheme—the middle scheme—for sampling the (quantum) isobaric–isothermal ensemble in (path integral) molecular dynamics simulations.Generalized fourth-order decompositions of imaginary time path integral: Implications of the harmonic oscillatorhttps://frankcongwang.github.io/papers/paper5/Thu, 01 Dec 2022 00:00:00 +0000https://frankcongwang.github.io/papers/paper5/We develop parameterized generalized fourth-order decompositions of the imaginary-time path integral and optimize the parameters through analysis of the one-dimensional harmonic oscillator.An efficient algorithm for the fourth-order decomposition for path integral molecular dynamicshttps://frankcongwang.github.io/papers/paper7/Mon, 01 Jan 0001 00:00:00 +0000https://frankcongwang.github.io/papers/paper7/An efficient algorithm for the fourth-order decomposition for path integral molecular dynamics.Application of the generalized fourth-order decomposition schemes to perturbed path integralhttps://frankcongwang.github.io/papers/paper8/Mon, 01 Jan 0001 00:00:00 +0000https://frankcongwang.github.io/papers/paper8/We prove that the perturbed path integral (PPI) is at least fourth-order accurate and can be combined with generalized fourth-order decompositions.