相关论文: ElasTool: An automated toolkit for elastic constan…

An early-stage version of simulation package ' ELSES' (Extra-Large-Scale Electronic-Structure calculation) is developed for electronic structure and dynamics of large systems, particularly, nm-scale or 10nm-scale systems (www.elses.jp).…

Monte Carlo (MC) simulations are powerful computational tools for investigating thermodynamic behavior and validating analytical approaches in complex physical systems. Here we present ETHER (Efficient Tool for THermodynamics Exploration…

The exceptional electronic, optical and chemical properties of two-dimensional materials strongly depend on the 3D atomic structure and crystal defects. Using Re-doped MoS2 as a model, here we develop scanning atomic electron tomography…

Total energy electronic structure calculations, based on density functional theory or on the more empirical tight binding approach, are generally believed to scale as the cube of the number of electrons. By using the localisaton property of…

The Descriptor System Tools (DSTOOLS) is a collection of MATLAB functions for the operation on and manipulation of rational transfer function matrices via their descriptor system realizations. The DSTOOLS collection relies on the Control…

A method for the calculation of elastic constants in the NVT ensamble, using molecular dynamics (MD) simulation with a realistic many-body embedded-atom-model (EAM) potential, is studied in detail. It is shown that in such NVT MD…

Alloy cluster expansions (CEs) provide an accurate and computationally efficient mapping of the potential energy surface of multi-component systems that enables comprehensive sampling of the many-dimensional configuration space. Here, we…

In this work we present a formalism for the calculation of the local elastic constants in inhomogeneous systems based on a method of planes. Unlike previous work, this formalism does not require the partitioning of the system into a set of…

We investigate the weakening of elastic materials through randomly distributed circles and cracks numerically and compare the results to predictions from homogenization theories. We find a good agreement for the case of randomly oriented…

Accurately predicting experimentally realizable 3D molecular crystal structures from their 2D chemical graphs is a long-standing open challenge in computational chemistry called crystal structure prediction (CSP). Efficiently solving this…

Advancements in modern semiconductor devices increasingly depend on the utilization of amorphous materials and the reduction of material thickness, pushing the boundaries of their physical capabilities. The mechanical properties of these…

MOLSCAT is a general-purpose program for quantum-mechanical calculations on nonreactive atom-atom, atom-molecule and molecule-molecule collisions. It constructs the coupled-channel equations of atomic and molecular scattering theory, and…

When faced with new data, we often conduct a cluster analysis to obtain a better understanding of the data's structure and the archetypical samples present in the data. This process often includes visualization of the data, either as a way…

The influence on macroscopic work hardening of small, spherical, elastic particles dispersed within a matrix is studied using an isotropic strain gradient plasticity framework. An analytical solution, based on a recently developed yield…

Starting from the three-dimensional Cosserat elasticity, we derive a two-dimensional model for isotropic elastic shells. For the dimensional reduction, we employ a derivation method similar to that used in classical shell theory, as…

Reliability and availability analysis are essential in dependable critical embedded systems. The classical implementation of dependability for an embedded system relies on merging both fundamental structures with the required dependability…

We introduce PoCET: a free and open-scource Polynomial Chaos Expansion Toolbox for Matlab, featuring the automatic generation of polynomial chaos expansion (PCE) for linear and nonlinear dynamic systems with time-invariant stochastic…

We present our implementation autoCAS for fully automated multi-configurational calculations, which we also make available free of charge on our webpages. The graphical user interface of autoCAS connects a general electronic structure…

We report on a laser generated and detected surface acoustic wave method for evaluating the elastic constants of micro-crystals composing polycrystalline steel. The method is based on the measurement of surface wave velocities in many…

This paper presents stochastic virtual element methods for propagating uncertainty in linear elastic stochastic problems. We first derive stochastic virtual element equations for 2D and 3D linear elastic problems that may involve…