HOOMD-blue: A Python package for high-performance molecular dynamics and hard particle Monte Carlo simulations
HOOMD-blue is a particle simulation engine designed for nano-and colloidal-scale
molecular dynamics and hard particle Monte Carlo simulations. It has been actively …
molecular dynamics and hard particle Monte Carlo simulations. It has been actively …
Computer simulation of liquid metals
DK Belashchenko - Physics-Uspekhi, 2013 - iopscience.iop.org
Methods for and the results of the computer simulation of liquid metals are reviewed. Two
basic methods, classical molecular dynamics with known interparticle potentials and the ab …
basic methods, classical molecular dynamics with known interparticle potentials and the ab …
Efficient molecular dynamics simulations with many-body potentials on graphics processing units
Graphics processing units have been extensively used to accelerate classical molecular
dynamics simulations. However, there is much less progress on the acceleration of force …
dynamics simulations. However, there is much less progress on the acceleration of force …
Implementing molecular dynamics on hybrid high performance computers—three-body potentials
The use of coprocessors or accelerators such as graphics processing units (GPUs) has
become popular in scientific computing applications due to their low cost, impressive floating …
become popular in scientific computing applications due to their low cost, impressive floating …
Edge compression: An integrated framework for compressive imaging processing on cavs
Machine vision is the key to the successful deployment of many Advanced Driver Assistant
System (ADAS)/Automated Driving System (ADS) functions, which require accurate high …
System (ADAS)/Automated Driving System (ADS) functions, which require accurate high …
GPU-accelerated Tersoff potentials for massively parallel Molecular Dynamics simulations
TD Nguyen - Computer Physics Communications, 2017 - Elsevier
The Tersoff potential is one of the empirical many-body potentials that has been widely used
in simulation studies at atomic scales. Unlike pair-wise potentials, the Tersoff potential …
in simulation studies at atomic scales. Unlike pair-wise potentials, the Tersoff potential …
Atomistic model of an oxide film in contact with a liquid metal coolant: defects concentrations and chemical potentials of dissolved Fe–O
The paper considers a prototype atomistic model of an oxide film with a wüstite structure in
contact with a liquid metal coolant containing dissolved iron and oxygen. On the basis of …
contact with a liquid metal coolant containing dissolved iron and oxygen. On the basis of …
Supramolecular organization of functional organic materials in the bulk and at organic/organic interfaces: A modeling and computer simulation approach
The molecular organization of functional organic materials is one of the research areas
where the combination of theoretical modeling and experimental determinations is most …
where the combination of theoretical modeling and experimental determinations is most …
Impact of COVID-19 on city-scale transportation and safety: An early experience from Detroit
The COVID-19 pandemic brought unprecedented levels of disruption to the local and
regional transportation networks throughout the United States, especially the Motor City …
regional transportation networks throughout the United States, especially the Motor City …
Ultra-coarse-graining of homopolymers in inhomogeneous systems
We develop coarse-grained (CG) models for simulating homopolymers in inhomogeneous
systems, focusing on polymer films and droplets. If the CG polymers interact solely through …
systems, focusing on polymer films and droplets. If the CG polymers interact solely through …