Revisiting the fermion sign problem from the structure of Lee-Yang zeros. III. Re-weighted simulation and identification of zeros

We propose a method to obtain the Lee-Yang zeros of general systems by numerical computation, study the influence of the zeros on the physical properties of interacting systems, and use the zero distribution to guide the calculation of thermodynamic properties in fermionic path integral molecular dynamics.

Cong Wang†, He†, Zeng, Yang, Ye*, Li*

Revisiting the fermion sign problem from the structure of Lee-Yang zeros. II. Finite temperature results and continuation on the complex plane

Using analytically solvable non-interacting systems, we analyze the movement of Lee-Yang zeros at finite temperature and propose obtaining the low-temperature properties of fermionic systems—severely affected by the fermion sign problem—by analytic continuation on the complex plane.

June 2026 · He†, Zeng†, Yang, Cong Wang*, Ye*, Li*

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 K

We connect the fermion sign problem with the Lee-Yang theory of phase transitions, extend the symmetry parameter to the complex plane, and show that the partition function of indistinguishable particles is a polynomial whose zeros at zero temperature are fixed and depend only on the particle number.

January 2026 · He†, Zeng†, Yang, Cong Wang*, Ye*, Li*

An efficient integrator scheme for sampling the (quantum) isobaric–isothermal ensemble in (path integral) molecular dynamics simulations

We develop an efficient integrator scheme for sampling the (quantum) isobaric–isothermal ensemble in (path integral) molecular dynamics simulations, extending the middle scheme from the canonical ensemble to the isobaric–isothermal ensemble.

August 2025 · Liang†, Wang†, Cong Wang†, Wang, She, Wang, Shao, Liu*

Generalized fourth-order decompositions of imaginary time path integral: Implications of the harmonic oscillator

We develop parameterized generalized fourth-order decompositions (factorized generalized fourth-order decomposition) to replace the second-order Trotter splitting in imaginary-time path integral molecular dynamics, and optimize the parameters through analysis of the analytically solvable one-dimensional harmonic oscillator.

December 2022 · Cong Wang†, Zhang†, Liu*, Shao*

Stationary state distribution and efficiency analysis of the Langevin equation via real or virtual dynamics

We analyze the stationary state distribution and efficiency of the Langevin equation and its variants through real or virtual dynamics, and propose the middle scheme, which enlarges the sampling time step by adjusting the order of the thermostat coupling.

November 2017 · Li, Han, Chai, Cong Wang, Zhang, Chen, Liu*, Shao*

An efficient algorithm for the fourth-order decomposition for path integral molecular dynamics

An efficient algorithm for the fourth-order decomposition for path integral molecular dynamics.

Cong Wang, Zhang, Liu*, Shao*

Application of the generalized fourth-order decomposition schemes to perturbed path integral

We prove that the perturbed path integral (PPI) is at least fourth-order accurate and can be combined with generalized fourth-order decompositions to further improve the computational efficiency of PIMD by tuning the parameters.

Cong Wang, Zhang, Liu*, Shao*