Related papers: Development of simulation package for atomic proce…
There is a need for a simulation framework, which is develop as a software using modern engineering approaches (e.g., modularity --i.e., model reuse--, testing, continuous development and continuous integration, automated management of…
We push the boundaries of electronic structure-based \textit{ab-initio} molecular dynamics (AIMD) beyond 100 million atoms. This scale is otherwise barely reachable with classical force-field methods or novel neural network and machine…
Machine learning (ML) is increasingly becoming a common tool in computational chemistry. At the same time, the rapid development of ML methods requires a flexible software framework for designing custom workflows. MLatom 3 is a program…
Molecular Dynamics simulations are becoming a powerful tool for examining and predicting atomic and molecular processes in various environment. The present review shows how, in the fields of plasma physics, chemistry and interactions with…
A new simulation package, GSEIM, for solving a set of ordinary differential equations is presented. The organisation of the program is illustrated with the help of a block diagram. Various features of GSEIM are discussed. Two ways of…
Recent advances in quantum technologies have enabled quantum simulation of gauge theories -- some of the most fundamental frameworks of nature -- in regimes far from equilibrium, where classical computation is severely limited. These…
The embedded atom method (EAM) is one of the most widely used many-body, short-range potentials in molecular dynamics simulations, particularly for metallic systems. To enhance the efficiency of calculating these short-range interactions,…
Massively-parallel molecular dynamics simulation is applied to systems containing electrolytes, vapour-liquid interfaces, and biomolecules in contact with water-oil interfaces. Novel molecular models of alkali halide salts are presented and…
Our understanding of the physics of biological molecules, such as proteins and DNA, is limited because the approximations we usually apply to model inert materials are not in general applicable to soft, chemically inhomogeneous systems. The…
An approach for incorporating embedded simulation and analysis capabilities in complex simulation codes through template-based generic programming is presented. This approach relies on templating and operator overloading within the C++…
FLAME is a software package to perform a wide range of atomistic simulations for exploring the potential energy surfaces (PES) of complex condensed matter systems. The range of methods include molecular dynamics simulations to sample free…
In the fundamental laws of physics, gauge fields mediate the interaction between charged particles. An example is quantum electrodynamics -- the theory of electrons interacting with the electromagnetic field -- based on U(1) gauge symmetry.…
Molecular dynamics simulations have the potential to provide atomic-level detail and insight to important questions in chemical physics that cannot be observed in typical experiments. However, simply generating a long trajectory is…
Two of the most challenging tasks in molecular simulation consist in capturing the properties of systems with long-range interactions (e.g. electrolyte solutions) as well as systems containing large molecules such as hydrogels. For the…
This study aims at finding a method for constructing molecular dynamics like models using the formalism of cellular automata for fast simulation of fluid dynamic systems (including compressible phenomena). In as much as the results…
A new concept of the molecular structure optimization method based on quantum dynamics computations is presented. Nuclei are treated as quantum mechanical particles, as are electrons, and the many-body wave function of the system is…
The most efficient MC weights for the calculation of physical, canonical expectation values are not necessarily those of the canonical ensemble. The use of suitably generalized ensembles can lead to a much faster convergence of the…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
Use of explicit integration methods for power electronic circuits with ideal switch models significantly improves simulation speed. The PLECS package [1] has effectively used this idea; however, the implementation details involved in PLECS…
A new molecular simulation toolkit composed of some lately developed force fields and specified models is presented to study the self-assembly, phase transition, and other properties of polymeric systems at mesoscopic scale by utilizing the…