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- W2023525024 abstract "Ab initio calculations are presented of the cohesive properties of Ge, Si, and diamond. Electron-electron interactions are treated within the local density functional approximation and electronion interactions are described by norm-conserving pseudopotentials. The wave functions are expanded in local Gaussian orbitals. Acceptable results for equilibrium lattice constant, bulk modulus, and cohesive energy are obtained with few (eight to twelve) Gaussian functions per atom. The results, which are comparable to converged plane wave or local orbital calculations suggest the feasibility of studies of cohesive properties of systems with large numbers of atoms. Ab-initio-Berechnungen der Kohäsionseigenschaften von Ge, Si und Diamant werden durch-geführt. Die Elektron-Elektron-Wechselwirkung wird mit der Näherung des lokalen Dichte-funktionals behandelt und die Elektron-Ion-Wechselwirkung mit normerhaltenden Pseudopotentialen beschrieben. Die Wellenfunktionen werden nach lokalen Gaußorbitalen entwickelt. Annehmbare Ergebnisse für die Gleichgewichtsgitterkonstante, den Elastizitätsmodul und die Kohäsionsenergie werden mit wenigen (acht bis zwölf) Gaußfunktinonen pro Atom erhalten. Die Ergebnisse, die vergleichbar sind mit Rechnungen auf der Grundlage konvergierender ebener Wellen oder lokaler Orbitale, zeigen die Durchführbarkeit von Berechnungen der Kohäsionseigenschaften von Systemen mit großer Atomzahl." @default.
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- W2023525024 date "1984-12-01" @default.
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- W2023525024 title "Cohesive Properties of Ge, Si, and Diamond Calculated with Minimum Basis Sets" @default.
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- W2023525024 doi "https://doi.org/10.1002/pssb.2221260210" @default.
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