GPU algorithms for density matrix methods on MOPAC: linear scaling electronic structure calculations for large molecular systems
Julio D. C. Maia, Lucídio dos Anjos Formiga Cabral, Gerd B. Rocha
Topics & Concepts
Fock matrixLinear scaleLinear algebraGraphics processing unitComputational scienceComputer scienceSparse matrixMatrix multiplicationMatrix (chemical analysis)GraphicsMultiplication (music)Central processing unitAlgorithmAtomic orbitalParallel computingComputational chemistryChemistryMathematicsPhysicsElectronQuantum mechanicsHartree–Fock methodGeometryGaussianGeodesyCombinatoricsOperating systemComputer graphics (images)ChromatographyGeographyQuantumAdvanced Chemical Physics StudiesMachine Learning in Materials ScienceAdvanced NMR Techniques and Applications