A molecular dynamics postprocessing tool for analyzing the structure and dynamics of materials
Mayanak K Gupta
Topics & Concepts
PhononMolecular dynamicsStatistical physicsFortranGRASPComputer scienceFourier transformPhysicsSoftwareDynamic structure factorEnergy (signal processing)Function (biology)Source codeSpectral densityComputational scienceEnergy minimizationComputational physicsPotential energyProbability density functionMomentum (technical analysis)Inelastic scatteringDiffusionCode (set theory)Square (algebra)Correlation function (quantum field theory)Structure factorScatteringIncoherent scatterKernel (algebra)AlgorithmDiffractionEigenvalues and eigenvectorsSpectral lineMaterial propertiesNormal modeMachine Learning in Materials ScienceThermal Expansion and Ionic ConductivityX-ray Diffraction in Crystallography