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Voth, Gregory Alan | Further developments in the local-orbital density-functional-theory tight-binding method | Quantum-mechanical methods have become increasingly reliable as a complementary tool to experimental research. A variety of methods exist ranging in complexity from semiempirical methods to density-functional-theory (DFT) methods [using either the local-density approximation (LDA) or the generalize... | Sankey-Niklewaki method; Fireball method; Pseudopotential; Exchange-correlation interactions; Gallium nitride; H20 dimer; Copper; gas-phase HMX | 2001-10 |
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