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We calculate the phase diagrams for a harmonically trapped ideal gas mixture of fermionic atoms and bosonic molecules in chemical and thermal equilibrium, where the internal energy of the molecules can be adjusted relative to that of the…
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these…
We introduce a novel simple algorithm for thermostatting path integral molecular dynamics (PIMD) with the Langevin equation. The staging transformation of path integral beads is employed for demonstration. The optimum friction coefficients…
We compute the phase diagram of the one-dimensional Bose-Hubbard model with a quasi-periodic potential by means of the density-matrix renormalization group technique. This model describes the physics of cold atoms loaded in an optical…
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…
Path integral-based simulation methodologies play a crucial role for the investigation of nuclear quantum effects by means of computer simulations. However, these techniques are significantly more demanding than corresponding classical…
The geometric phase (GP) is a fundamental quantum effect arising from conical intersections (CIs), with profound consequences for vibronic energy levels. Standard imaginary-time path integral molecular dynamics (PIMD) based on the…
Projected Entangled Pair States (PEPS) are recognized as a potent tool for exploring two-dimensional quantum many-body systems. However, a significant challenge emerges when applying conventional PEPS methodologies to systems with periodic…
Boundary integral methods are highly suited for problems with complicated geometries, but require special quadrature methods to accurately compute the singular and nearly singular layer potentials that appear in them. This paper presents a…
Phase-space methods allow one to go beyond the mean-field approximation to simulate the quantum dynamics of interacting fields. Here, we obtain a technique for initializing either Wigner or positive-P phase-space simulations of…
Path integral Monte Carlo (PIMC) and path integral molecular dynamics (PIMD) provide the golden standard for the ab initio simulations of identical particles. In this work, we achieved significant GPU acceleration based on PIMD, which is…
Bosonic quantum fields can be simulated with `quantum software' in phase-space. The positive-P, Wigner and Q-function phase-space methods are reviewed. Initial quantum states and boundaries for infinite domains are considered in detail. The…
The quantum harmonic oscillator is the fundamental building block to compute thermal properties of virtually any dielectric crystal at low temperatures in terms of phonons, extended further to cases with anharmonic couplings, or even…
Boundary conditions (BCs) are a key component in every Physics-Informed Neural Network (PINN). By defining the solution to partial differential equations (PDEs) along domain boundaries, BCs constrain the underlying boundary value problem…
A new approach to the kinetic simulation of plasmas in complex geometries, based on the Particle-in- Cell (PIC) simulation method, is explored. In the two dimensional (2d) electrostatic version of our method, called the Arbitrary…
An efficient algorithm for SU(2) symmetric matrix product states (MPS) with periodic boundary conditions (PBC) is proposed and implemented. It is applied to a study of the spectrum and correlation properties of the spin-1…
High-fidelity modeling of plasma-based acceleration (PBA) requires the use of 3D fully nonlinear and kinetic descriptions based on the particle-in-cell (PIC) method. Three-dimensional PIC algorithms based on the quasi-static approximation…
A grand-canonical system of interacting bosons is considered to study phase transitions of ultracold atoms in an optical lattice. The phase diagram is discussed in terms of a matrix-like order parameter, representing a symmetric phase (Mott…
Understanding the behavior of biomolecules such as proteins requires understanding the critical influence of the surrounding fluid (solvent) environment--water with mobile salt ions such as sodium. Unfortunately, for many studies, fully…
Two algorithms that combine Brownian dynamics (BD) simulations with mean-field partial differential equations (PDEs) are presented. This PDE-assisted Brownian dynamics (PBD) methodology provides exact particle tracking data in parts of the…