相关论文: Atomistic simulation of barocaloric effects

The key problem of statistical physics standing over one hundred years is how to exactly calculate the partition function (or free energy) of many-body interaction systems, which severely hinders application of the theory for realistic…

Computer simulations are used to investigate the response of a charged colloid and its surrounding microion cloud to an external electric field. Both static fields (DC) and alternating fields (AC) are considered. A mesoscopic simulation…

New hybrid Molecular Dynamics-Monte Carlo methods are proposed to increase the efficiency of constant-pressure simulations. Two variations of the isobaric Molecular Dynamics component of the algorithms are considered. In the first, we use…

Atomistic effective Hamiltonian simulations are used to investigate electrocaloric (EC) effects in the lead-free Ba(Zr$_{0.5}$Ti$_{0.5}$)O$_{3}$ (BZT) relaxor ferroelectric. We find that the EC coefficient varies non-monotonically with the…

Ultrastable glasses, amorphous solids with exceptionally low-energy states and enhanced kinetic, thermodynamic and mechanical stability, have long been a subject of intense experimental interest. Over the past decade, their computational…

Physics is living an era of unprecedented cross-fertilization among the different areas of science. In this perspective review, we discuss the manifold impact that ultracold-atom quantum technologies can have in fundamental and applied…

Nature is governed by precise physical laws, which can inspire the discovery of new computer-run simulation algorithms. Thermal states are the most ubiquitous for they are the equilibrium states of matter. Simulating thermal states of…

Simulations of chemical dynamics are a powerful means for understanding chemistry. However, classical computers struggle to simulate many chemical processes, especially non-adiabatic ones, where the Born-Oppenheimer approximation breaks…

We have performed realistic atomistic simulations at finite temperatures using Monte Carlo and atomistic spin dynamics simulations incorporating quantum (Bose-Einstein) statistics. The description is much improved at low temperatures…

This paper presents a broad theoretical and simulation study of the high temperature behavior of crystalline alkali halide surfaces typified by NaCl(100), of the liquid NaCl surface near freezing, and of the very unusual partial wetting of…

Experimental setups that study laser-cooled ions immersed in baths of ultracold atoms merge the two exciting and well-established fields of quantum gases and trapped ions. These experiments benefit both from the exquisite read-out and…

Using very long molecular dynamics simulation runs, temperature protocols spanning up to five orders of magnitude in time-scales are performed to investigate thermally activated structural relaxation in a model amorphous solid. The…

By performing an ensemble of molecular dynamics simulations, the model-dependent ionisation state is computed for strongly interacting systems self-consistently. This is accomplished through a free energy minimisation framework based on the…

The use of machine learning to estimate the energy of a group of atoms, and the forces that drive them to more stable configurations, has revolutionized the fields of computational chemistry and materials discovery. In this domain, rigorous…

This article presents a new particle beam cooling scheme, namely cyclotron maser cooling (CMC). Relativistic gyrating particles, forced by a solenoidal magnetic field over some length of their trajectory, move in a helical path and undergo…

In this paper we develop a quantum algorithm to realize finite temperature simulation on a quantum computer. As quantum computers use real-time evolution we did not use the imaginary time methods popular on classical algorithms. Instead, we…

Machine learning force fields have emerged as promising tools for molecular dynamics (MD) simulations, potentially offering quantum-mechanical accuracy with the efficiency of classical MD. Inspired by foundational large language models,…

In this paper, we present a simple and robust numerical method able to predict, with high accuracy, the photo-thermal effects occurring for a gold nanoparticles arrangement under externally applied strain. The physical system is numerically…

The binary Monte Carlo (MC) collision algorithm is a standard and robust method to include binary Coulomb collision effects in particle-in-cell (PIC) simulations of plasmas. Here, we show that the coupling between PIC and MC algorithms can…

Thermoacoustic Refrigerators use acoustic power for generating cold temperatures. Development of refrigerators based on the thermoacoustic technology is a novel solution to the present day need of cooling, without causing environmental…