Related papers: Real-time dynamics with bead-Fourier path integral…
We describe a fast implementation of the quasi-centroid molecular dynamics (QCMD) method in which the quasi-centroid potential of mean force is approximated as a separable correction to the classical interaction potential. This correction…
Computing accurate periodic responses in strongly nonlinear or even non-smooth vibration systems remains a fundamental challenge in nonlinear dynamics. Existing numerical methods, such as the Harmonic Balance Method (HBM) and the Shooting…
With the continuous growth of processing power for scientific computing, first principles Born-Oppenheimer molecular dynamics (MD) simulations are becoming increasingly popular for the study of a wide range of problems in materials science,…
Imaginary-time path integral (PI) is a rigorous tool to compute static properties at finite temperatures. However, the stiff PI internal modes poses a sampling challenge. This is commonly tackled using staging coordinates, in which the free…
Accurate thermodynamic simulations of correlated fermions using path integral Monte Carlo (PIMC) methods are of paramount importance for many applications such as the description of ultracold atoms, electrons in quantum dots, and warm-dense…
The Feynman integral is one of the most accurate methods for calculating density operator dynamics in open quantum systems. However, the number of time steps that can realistically be used is always limited, therefore one often obtains an…
Classical simulations of quantum computations are vital for the future development of this emerging technology. To this end, decision diagrams have been proposed as a complementary technique which frequently allows to tackle the inherent…
Quasicentroid molecular dynamics (QCMD) is a path-integral method for approximating nuclear quantum effects in dynamics simulations, which has given promising results for gas- and condensed-phase water. Here, by simulating the infrared…
We present a new reduced-order computational method for the molecular dynamics simulation of entangled polymer systems. The polymer chains are modeled as continuous Gaussian chains. Our algorithm is based on the application of the molecular…
Based on the real-time formalism, especially, on Thermo Field Dynamics, we derive the Schwinger-Dyson gap equation for the fermion propagator in QED and Four-Fermion model at finite-temperature and -density. We discuss some advantage of the…
Out-of-equilibrium fermionic quantum impurity models (QIM), describing a small interacting system coupled to a continuous fermionic bath, play an important role in condensed matter physics. Solving such models is a computationally demanding…
With the path integral approach, the thermal average in a multi-electronic-state quantum systems can be approximated by the ring polymer representation on an extended configuration space, where the additional degrees of freedom are…
We describe improvements to the quasicentroid molecular dynamics (QCMD) path-integral method, which was developed recently for computing the infrared spectra of condensed-phase systems. The main development is an improved estimator for the…
We demonstrate a new method of simulation of nonstationary quantum processes, considering the tunneling of two {\it interacting identical particles}, represented by wave packets. The used method of quantum molecular dynamics (WMD) is based…
Data-driven methods for establishing quantum optimal control (QOC) using time-dependent control pulses tailored to specific quantum dynamical systems and desired control objectives are critical for many emerging quantum technologies. We…
Rapid and accurate simulation of cerebral aneurysm flow modifications by flow diverters (FDs) can help improving patient-specific intervention and predicting treatment outcome. However, with explicit FD devices being placed in…
We review the path integral method wherein quantum systems are mapped with Feynman's path integrals onto a classical system of "ring-polymers" and then simulated with the Monte Carlo technique. Bose or Fermi statistics correspond to…
We introduce a novel approach for a fully quantum description of coupled electron-ion systems from first principles. It combines the variational quantum Monte Carlo (QMC) solution of the electronic part with the path integral (PI) formalism…
Here, we review the basic concepts and applications of the phase-field-crystal (PFC) method, which is one of the latest simulation methodologies in materials science for problems, where atomic- and microscales are tightly coupled. The PFC…
Quantum field theories are the cornerstones of modern physics, providing relativistic and quantum mechanical descriptions of physical systems at the most fundamental level. Simulating real-time dynamics within these theories remains elusive…