相关论文: Bridging molecular dynamics and correlated wave-fu…

{The Continuous Spontaneous Localization (CSL) theory alters the Schr\"odinger equation. It describes wave function collapse as a dynamical process instead of an ill-defined postulate, thereby providing macroscopic uniqueness and solving…

We propose a path-integral variant of the DMRG method to calculate real-time correlation functions at arbitrary finite temperatures. To illustrate the method we study the longitudinal autocorrelation function of the $XXZ$-chain. By…

Laser heating during additive manufacturing (AM) induces extreme and transient thermal conditions which critically influence the microstructure evolution and mechanical properties of the resulting component. However, accurately resolving…

We discuss the theory and implementation of the finite temperature coupled cluster singles and doubles (FT-CCSD) method including the equations necessary for an efficient implementation of response properties. Numerical aspects of the…

The simulation of rare events is one of the key problems in atomistic simulations. Towards its solution a plethora of methods have been proposed. Here we combine two such methods metadynamics and inte-grated tempering sampling. In…

For a long time, performing converged path integral simulations at ultra-low, but finite temperatures of a few Kelvin has been a nearly impossible task. However, recent developments in advanced colored noise thermostatting schemes for path…

We present an efficient implementation of ab initio many-body quantum embedding and local correlation methods for infinite periodic systems through translational symmetry adapted interpolative separable density fitting, an approach which…

Current methods to describe the thermodynamic behavior of many-particle systems are often based on perturbation theory with an unperturbed system consisting of free particles. Therefore, only a few methods are able to describe both strongly…

We have developed and implemented a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation…

We propose an approach to the problem of finite temperature dynamical correlation functions in integrable one-dimensional models with a spectral gap. The approach is based on the analysis of the singularities of the operator matrix elements…

Using a molecular dynamics computer simulation we determine the temperature dependence of the partial structure factors for a binary Lennard-Jones system. These structure factors are used as input data to solve numerically the wave-vector…

Integrated tempering sampling (ITS) method is an approach to enhance the sampling over a broad range of energies and temperatures in computer simulations. In this paper, a new version of integrated tempering sampling method is proposed. In…

Accurate temperature estimation of pouch cells with indirect liquid cooling is essential for optimizing battery thermal management systems for transportation electrification. However, it is challenging due to the computational expense of…

Laser-based metal processing including welding and three dimensional printing, involves localized melting of solid or granular raw material, surface tension-driven melt flow and significant evaporation of melt due to the applied very high…

The replica exchange molecular dynamics (REMD) approach is applied to four oligomeric peptide systems. At physiologically relevant temperature values REMD samples conformation space and aggregation transitions more efficiently than constant…

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…

The extension of thermodynamics into the quantum regime has received much attention in recent years. A primary objective of current research is to find thermodynamic tasks which can be enhanced by quantum mechanical effects. With this goal…

Phase diagrams serve as a highly informative tool for materials design, encapsulating information about the phases that a material can manifest under specific conditions. In this work, we develop a method in which Bayesian inference is…

The lattice thermal conductivity of thermoelectric material CuInTe2 is predicted using classical molecular dynamics simulations, where a simple but effective Morse-type interatomic potential is constructed by fitting first-principles total…

The design of efficient electrolysis devices for pure metal production requires accurate data on the properties of the melts used in the process. This work focuses on two key systems for calcium production: the molten Ca-Cu alloy and the…