Separable dual-space Gaussian pseudopotentials.
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Biomedical subjects
S Goedecker
Publications and source records attributed to S Goedecker.
Tight-binding electronic-structure calculations and tight-binding molecular dynamics with localized orbitals.
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Efficient linear scaling algorithm for tight-binding molecular dynamics.
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Integral representation of the Fermi distribution and its applications in electronic-structure calculations.
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Treatment of semicore states in the linearized augmented-plane-wave method and other linearized electronic-structure methods.
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Operator approach in the linearized augmented-plane-wave method: Efficient electronic-structure calculations including forces.
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Transferability of pseudopotentials.
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Comment on "Criterion for a good variational wave function"
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Alternative approach to separable first-principles pseudopotentials.
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Fast iterative diagonalization of nonlocal pseudopotential Hamiltonians using the fast Fourier transformation.
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