AtomSim: web-deployed atomistic dynamics simulator
نویسندگان
چکیده
AtomSim, a collection of interfaces for computational crystallography simulations, has been developed. It uses forcefield-based dynamics through physics engines such as the General Utility Lattice Program, and can be integrated into larger computational frameworks such as the Virtual Neutron Facility for processing its dynamics into scattering functions, dynamical functions etc. It is also available as a Google App Engine-hosted web-deployed interface. Examples of a quartz molecular dynamics run and a hafnium dioxide phonon calculation are presented.
منابع مشابه
Integrated Atomistic Process and Device Simulation of Decananometre MOSFETs
In this paper we present a methodology for the integrated atomistic process and device simulation of decananometre MOSFETs. The atomistic process simulations were carried out using the kinetic Monte Carlo process simulator DADOS, which is now integrated into the Synopsys 3D process and device simulation suite Taurus. The device simulations were performed using the Glasgow 3D statistical atomist...
متن کاملAtomistic modeling of defect diffusion in SiGe
We have developed an atomistic model for dopant diffusion in SiGe structures and we have implemented it in the kinetic Monte Carlo process simulator DADOS. The model takes into account (i) composition and stress effects on the diffusivity of interstitials, vacancies and dopants, (ii) SiGe interdiffusion, (iii) dopant segregation and (iv) the modifications of band-gap and charge levels. The mode...
متن کاملIntrinsic map dynamics exploration for uncharted effective free-energy landscapes.
We describe and implement a computer-assisted approach for accelerating the exploration of uncharted effective free-energy surfaces (FESs). More generally, the aim is the extraction of coarse-grained, macroscopic information from stochastic or atomistic simulations, such as molecular dynamics (MD). The approach functionally links the MD simulator with nonlinear manifold learning techniques. The...
متن کاملScattering in Si-Nanowires - Where Does it Matter?
Electron transport is computed in 3nm Si nanowires subject to incoherent scattering from phonons. The electronic structure of the nanowire is represented in an atomistic sp3d5s* tight binding basis. Phonon modes are computed in an atomistic valence force field rather than a continuum deformation potential. Atomistic transport and incoherent scattering are coupled through the non-equilibrium Gre...
متن کاملEffects of different atomistic water models on the velocity profile and density number of Poiseuille flow in a nano-channel: Molecular Dynamic Simulation
In the current study, five different atomistic water models (AWMs) are implemented, In order to investigate the impact of AWMs treatment on the water velocity profile and density number. For this purpose, Molecular dynamics simulation (MDS) of Poiseuille flow in a nano-channel is conducted. Considered AWMs are SPC/E, TIP3P, TIP4P, TIP4PFQ and TIP5P. To assessment of the ability of each model in...
متن کامل