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Accurate Band Gaps of Correlated Transition-Metal Oxides from MedeA-VASP with Hybrid-Functionals


The metal-insulator transition (MIT) of stoichiometric VO₂ at ambient pressure has been the subject of ongoing dispute since its discovery in the 1950s[^1][^2]. Occurring at a technologically interesting temperature of 340 K this MIT is connected with a change in resistivity of several orders of magnitude.

Stress-Strain Behavior of a Cu Nanowire Simulated with MedeA-LAMMPS


This application note illustrates the capability of the MedeA®software environment with LAMMPS[^1] to simulate the deformation of metals under strain and to compute the stress-strain behavior of a material. A monocrystalline nanowire of Cu with a diameter of 3.3 nm oriented in the [100] direction of this face-centered cubic material is chosen as specific example.

Model Construction

Organic Materials Properties: Densities, Cohesive Energies, and Heats of Vaporization


Organic materials in their various forms are critically important technologically. Hence there is considerable interest in the accurate simulation of their properties. Here we provide an illustration of the simulation of organic fluids, employing straight chain hydrocarbon systems as the basis for the study. These simple hydrocarbon systems are of importance, given their uses as fuels and solvents, and their properties are well characterized experimentally, providing a sound basis for methodological validation.

Molecular Dynamics Simulation of Crystalline C₆₀ Buckminsterfullerene with MedeA and LAMMPS

LAMMPS and MedeA

LAMMSP[^1], the Sandia National Laboratories ‘Large-scale Atomic/Molecular Massively Parallel Simulator’ , provides impressive molecular dynamics performance, particularly when coupled with modern parallel-friendly compute environments.