Related papers: Adaptive Resolution Molecular Dynamics Technique: …
Atomic scale simulations are a key element of modern science in that they allow to understand, and even predict, complex physical or chemical phenomena on the basis of the fundamental laws of nature. Among the different existing atomic…
The multicomponent oxide solid solution is a versatile platform to tune the delicate balance between competing spin, charge, orbital, and lattice degrees of freedom for materials design and discovery. The development of compositionally…
Integral equation theory of molecular liquids based on statistical mechanics is quite promising as an essential part of multiscale methodology for chemical and biomolecular nanosystems in solution. Beginning with a molecular interaction…
Dynamic mode decomposition (DMD) is a recently developed tool for the analysis of the behavior of complex dynamical systems. In this paper, we will propose an extension of DMD that exploits low-rank tensor decompositions of potentially…
Water plays a fundamental role in the structure and function of proteins and other biomolecules. The thermodynamic profile of water molecules surrounding a protein are critical for ligand binding and recognition. Therefore, identifying the…
Molecular Dynamics (MD) codes predict the fundamental properties of matter by following the trajectories of a collection of interacting model particles. To exploit diverse modern manycore hardware, efficient codes must use all available…
This paper provides a study and discussion of earlier as well as novel more efficient schemes for the precise evaluation of finite-temperature response functions of strongly correlated quantum systems in the framework of the time-dependent…
We present a novel approach of mapping dissipative particle dynamics (DPD) into classical molecular dynamics. By introducing the invariant volume element representing the swarm of atoms we show that the interactions between the emerging…
We show that classical molecular density functional theory (MDFT), here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of the bulk solvent, is a powerful new tool to study, at a…
In solar physics, a severe numerical challenge for modern simulations is properly representing a transition region between the million-degree hot corona and a much cooler plasma of about 10000 K (e.g., the upper chromosphere or a…
Molecular dynamics (MD) provides insights into atomic-scale processes by integrating over time the equations that describe the motion of atoms under the action of interatomic forces. Machine learning models have substantially accelerated MD…
We study numerical methods for dissipative particle dynamics (DPD), which is a system of stochastic differential equations and a popular stochastic momentum-conserving thermostat for simulating complex hydrodynamic behavior at mesoscales.…
This paper presents an arbitrary h.o. accurate ADER DG method on space-time adaptive meshes (AMR) for the solution of two important families of non-linear time dependent PDE for compr. dissipative flows: the compr. Navier-Stokes equations…
Precise prediction of phase diagrams in molecular dynamics (MD) simulations is challenging due to the simultaneous need for long time scales, large length scales and accurate interatomic potentials. We show that thermodynamic integration…
Epoxy resins are used extensively in composite materials for a wide range of engineering applications, including structural components of aircraft and spacecraft. The processing of fiber-reinforced epoxy composite structures requires…
Transition metal dichalcogenides (TMDs) are a class of two-dimensional (2D) materials been widely studied for emerging electronic properties. In this work, we use computational simulations to examine the water adsorption on TMDs…
As a technique to bridge logit matching and probability distribution matching, temperature scaling plays a pivotal role in knowledge distillation (KD). Conventionally, temperature scaling is applied to both teacher's logits and student's…
The interface between liquid water and the Pt(111) metal surface is characterized structurally and thermodynamically via reactive molecular dynamics (MD) simulations within the ReaxFF framework. The formation of a distinct buckled adsorbate…
This article reviews recent progress in two-dimensional (2D) hybrid structures that integrate transition metal dichalcogenides (TMDs) with photochromic molecules for photodetector applications. Atomically thin TMD semiconductors offer…
The dynamics of a large number of liquids and polymers exhibit scaling properties characteristic of a simple repulsive inverse power law (IPL) potential, most notably the superpositioning of relaxation data as a function of the variable…