Wiley Interdisciplinary Reviews Computational Molecular Science · 2011 · 219 citations · 23 references
Natural SciencesChemistryMaterials ScienceComputational ChemistryQuantum ChemistryTheoretical ChemistryAb Initio MethodsCatalysis ModelingComputational Quantum ChemistryDensity Functional TheoryMolecular Quantum MechanicsReaction PathwaysDensity Functional Theory In CatalysisEnzymatic Catalysis MechanismsFinite-temperature EffectsFinite-temperature SimulationsNuclear Magnetic Resonance StudiesQuantum Chemical ModelingQuantum Chemistry Of CatalysisQuantum Chemistry Simulation
Abstract This article provides a brief overview of the quantum chemical auxiliary density functional theory program deMon2k. A basic introduction into its key computational features is given. By selected examples, it is shown how deMon2k can contribute to the elucidation of problems in chemistry, biology, and materials science such as finite temperature effects, nuclear magnetic resonance studies, structure determinations, heterogeneous, and enzymatic catalysis. © 2011 John Wiley & Sons, Ltd. This article is categorized under: Software > Quantum Chemistry
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Self-Consistent Equations Including Exchange and Correlation Effects
W. Kohn, L. J. Sham · Physical Review · 1965 · 63.2K citations · Full text