相关论文: Numerical calculation of Green's function and mome…
Path integral molecular dynamics (PIMD) has been successfully applied to perform simulations of large bosonic systems in a recent work (Hirshberg et al., PNAS, 116, 21445 (2019)). In this work we extend PIMD techniques to study Green's…
Most recently, the path integral molecular dynamics has been successfully used to consider the thermodynamics of single-component identical bosons and fermions. In this work, the path integral molecular dynamics is developed to simulate the…
We present a method for performing path integral molecular dynamics (PIMD) simulations for fermions and address its sign problem. PIMD simulations are widely used for studying many-body quantum systems at thermal equilibrium. However, they…
Recently, fictitious identical particles have provided a promising way to overcome the fermion sign problem and have been used in path integral Monte Carlo (PIMC) to accurately simulate warm dense matter with up to 1000 electrons (T.…
Path integral Monte Carlo (PIMC) simulations are used to calculate the momentum distribution of the homogeneous electron gas at finite temperature. This is done by calculating the off-diagonal elements of the real-space density matrix,…
The exchange antisymmetry between identical fermions gives rise to the well known fermion sign problem, in the form of large cancellation between positive and negative contribution to the partition function, making any simulation methods…
Inspired by path integral molecular dynamics, we build a spin model, in terms of spin coherent states, from which we can compute the quantum expectation values of a spin in a constant magnetic field, at finite temperature. This formulation…
In a previous paper we have shown how, for bosonic fields, the generating functional in both relativistic quantum field theory and thermal field theory can be evaluated by use of a standard quantum mechanical path integral. In this paper we…
In this paper it is shown how the generating functional for Green's functions in relativistic quantum field theory and in thermal field theory can be evaluated in terms of a standard quantum mechanical path integral. With this calculational…
In this work, we propose a path integral-inspired formalism for computing the quantum thermal expectation values of spin systems, when subject to magnetic fields that can be time-dependent and can accommodate the presence of Heisenberg…
The Green's function plays a crucial role when studying the nature of quantum many-body systems, especially strongly-correlated systems. Although the development of quantum computers in the near future may enable us to compute energy…
In this article we develop a general method to numerically calculate physical properties for a system of anyons with path integral molecular dynamics. We provide a unified method to calculate the thermodynamics of identical bosons, fermions…
The use of variational method in functional integral approach is discussed for fermion and boson systems with Coulomb interaction. The formal general expression of thermodynamic potential is obtained by Feynman path integral technique and…
A new method ( PI-DFT ) which combines path integrals and density functional theory is proposed as a pathway to many fields of physics. Within path integral theory it is possible to construct particle densities without explicitly…
The calculation of thermal conductivity in insulating solids at temperatures below the Debye temperature is problematic, due to the breakdown of classical and semi-classical approaches. In this work, we present a fully quantum methodology…
An exact approach to compute physical properties for general multi-electronic-state (MES) systems in thermal equilibrium is presented. The approach is extended from our recent progress on path integral molecular dynamics (PIMD) [J. Chem.…
The new numerical version of the Wigner approach to quantum mechanics for treatment thermodynamic properties of strongly coupled systems of particles has been developed for extreme conditions, when analytical approximations obtained in…
This study employed an artificial intelligence-enhanced molecular simulation framework to enable efficient Path Integral Molecular Dynamics (PIMD) simulations. Owing to its modular architecture and high-throughput capabilities, the…
Classical and path integral molecular dynamics (PIMD) simulations are used to study alpha-quartz and beta-quartz in a large range of temperatures at zero external stress. PIMD account for quantum fluctuations of atomic vibrations, which can…
We present a hybrid Path Integral Monte Carlo (hPIMC) algorithm to calculate real-time quantum thermal correlation functions and demonstrate its application to open quantum systems. The hPIMC algorithm leverages the successes of classical…