相关论文: Formulation and Analysis of Blended Atomistic to H…

In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit processes at microscopic level with the…

We introduce the pCI software package for high-precision atomic structure calculations. The standard method of calculation is based on the configuration interaction (CI) method to describe valence correlations, but can be extended to attain…

Robust mixed finite element methods are developed for a quad-curl singular perturbation problem. Lower order H(grad curl)-nonconforming but H(curl)-conforming finite elements are constructed, which are extended to nonconforming finite…

Coupled atomistic-continuum methods can describe large domains and model dynamic material behavior for a much lower computational cost than traditional atomistic techniques. However, these multiscale frameworks suffer from wave reflections…

Arbitrary high order numerical methods for time-harmonic acoustic scattering problems originally defined on unbounded domains are constructed. This is done by coupling recently developed high order local absorbing boundary conditions (ABCs)…

A fundamental objective of materials modeling is identifying atomic structures that align with experimental observables. Conventional approaches for disordered materials involve sampling from thermodynamic ensembles and hoping for an…

We develop and analyze a framework for consistent QM/MM (quantum/classic) hybrid models of crystalline defects, which admits general atomistic interactions including traditional off-the-shell interatomic potentials as well as state of art…

While recent continual learning methods largely alleviate the catastrophic problem on toy-sized datasets, some issues remain to be tackled to apply them to real-world problem domains. First, a continual learning model should effectively…

Cryo-electron microscopy can now routinely deliver atomic resolution structures for a variety of biological systems. The relevance and value of these structures is directly related to their ability to help rationalize experimental…

Atomistic-continuum multiscale modelling is becoming an increasingly popular tool for simulating the behaviour of materials due to its computational efficiency and reliable accuracy. In the case of ferromagnetic materials, the atomistic…

We investigate the basis-set convergence of electronic correlation energies calculated using coupled cluster theory and a recently proposed finite basis-set correction technique. The correction is applied to atomic and molecular systems and…

Predicting the mechanics of large structural networks, such as beam-based architected materials, requires a multiscale computational strategy that preserves information about the discrete structure while being applicable to large assemblies…

In this paper, we present a unified and general framework for analyzing the batch updating approach to nonlinear, high-dimensional optimization. The framework encompasses all the currently used batch updating approaches, and is applicable…

Deterministic simulations of the rate equations governing cluster dynamics in materials are limited by the number of equations to integrate. Stochastic simulations are limited by the high frequency of certain events. We propose a coupling…

In this paper we study arbitrarily high-order energy-conserving methods for simulating the dynamics of a charged particle. They are derived and studied within the framework of Line Integral Methods (LIMs), previously used for defining…

In recent years, simulation methods based on the scaling of atomic potential functions, such as quasi-coarse-grained dynamics and coarse-grained dynamics, have shown promising results for modeling crystalline systems at multiple scales.…

Improved constraints on current model parameters in a heavy-ion collision model are established using the latest measurements from three distinct collision systems. Various observables are utilized from Au--Au collisions at…

Introducing an active space approximation is inevitable for the quantum computations of chemical systems. However, this approximation ignores the electron correlations related to non-active orbitals. Here, we propose a computational method…

Coupled cluster theory is a vital cornerstone of electronic structure theory and is being applied to ever-larger systems. Stochastic approaches to quantum chemistry have grown in importance and offer compelling advantages over traditional…

The simulation of geometrically resolved rigid particles in a fluid relies on coupling algorithms to transfer momentum both ways between the particles and the fluid. In this article, the fluid flow is modeled with a parallel Lattice…