相关论文: Ab initio atom-atom potentials using CamCASP: Many…

Preparing correlated quantum states is essential for emerging technologies, but remains challenging in many-body systems. Here we propose a dissipative protocol that engineers nonreciprocal, energy-selective transitions to steer dipolar…

Obtaining a rigorous and reliable method for linking computer simulations of polymer blends and composites at different length scales of interest is a highly desirable goal in soft matter physics. In this paper a multiscale modeling…

We implement manifestly microscopic many-body methods to study the dynamics of atomic impurities in a host quantum fluid, specifically $^4$He. Our investigations are motivated by experiments of muonium atoms within $^4$He with the goal of…

A model of multicellular systems with several types of cells is developed from the phase field model. The model is presented as a set of partial differential equations of the field variables, each of which expresses the shape of one cell.…

Machine-learning interatomic potentials (MLIPs) have greatly extended the reach of atomic-scale simulations, offering the accuracy of first-principles calculations at a fraction of the cost. Leveraging large quantum mechanical databases and…

We model the dynamics of condensation in a bimodal trap, consisting of a large reservoir region, and a tight "dimple" whose depth can be controlled. Experimental investigations have found that such dimple traps provide an efficient means of…

We introduce a scheme for molecular simulations, the Deep Potential Molecular Dynamics (DeePMD) method, based on a many-body potential and interatomic forces generated by a carefully crafted deep neural network trained with ab initio data.…

Over the last decade, systems of individually-controlled neutral atoms, interacting with each other when excited to Rydberg states, have emerged as a promising platform for quantum simulation of many-body problems, in particular spin…

Within the frame of macroscopic quantum electrodynamics in causal media, the van der Waals interaction between an atomic system and an arbitrary arrangement of dispersing and absorbing dielectric bodies including metals is studied. It is…

Quantum many-body theory has witnessed tremendous progress in various fields, ranging from atomic and solid-state physics to quantum chemistry and nuclear structure. Due to the inherent computational burden linked to the ab initio treatment…

High-resolution simulations of particle-based kinetic plasma models typically require a high number of particles and thus often become computationally intractable. This is exacerbated in multi-query simulations, where the problem depends on…

The enormous experimental progress in atomic, molecular and optical (AMO) physics during the last decades allows us nowadays to isolate single, a few or even many-body ensembles of microscopic particles, and to manipulate their quantum…

A set of programs for the numerical simulation of the diffusion decomposition processes was developed by using simulation methods, kinetic and particle method. The complex has been validated on the model system Ni-Al by the growth of -phase…

In computational materials science, coarse-graining approaches often lack a priori uncertainty quantification (UQ) tools that estimate the accuracy of a reduced-order model before it is calibrated or deployed. This is especially the case in…

Molecular dynamics models materials by simulating each individual particle's trajectory. Many-body potentials lead to a more accurate trajectory simulation, and are used in materials science and computational chemistry. We present…

An efficient numerical method is developed using the matrix product formalism for computing the properties at finite energy densities in one-dimensional (1D) many-body localized (MBL) systems. Arguing that any efficient (possibly quantum)…

In this paper, we present a new multibody physics simulation framework that utilizes the subsystem-based structure and the Alternating Direction Method of Multiplier (ADMM). The major challenge in simulating complex high degree of freedom…

We introduce a general framework for many-body force field models, the Completely Multipolar Model (CMM), that utilizes multipolar electrical moments modulated by exponential decay of electron density as a common functional form for all…

We describe a combination of all-atom simulations with CABS, a well-established coarse-grained protein modeling tool, into a single multiscale protocol. The simulation method has been tested on the C-terminal beta hairpin of protein G, a…

The characterization of quantum critical phenomena is pivotal for the understanding and harnessing of quantum many-body physics. However, their complexity makes the inference of such fundamental processes difficult. Thus, efficient and…