Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
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Biomedical subjects
G Kresse
Publications and source records attributed to G Kresse.
Quantum Steering Effects in the Dissociative Adsorption of H2 on Rh(100).
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Ab initio calculations of the cohesive, elastic, and dynamical properties of CoSi2 by pseudopotential and all-electron techniques.
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Chemisorption of H on Pd(111): An ab initio approach with ultrasoft pseudopotentials.
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Dimer reconstruction and electronic surface states on clean and hydrogenated diamond (100) surfaces.
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Site-selective adsorption of C atoms on Al(111) surfaces.
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Atomic and electronic structure of icosahedral Al-Pd-Mn alloys and approximant phases.
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Ab initio calculation of the structural and electronic properties of carbon and boron nitride using ultrasoft pseudopotentials.
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Theory of the crystal structures of selenium and tellurium: The effect of generalized-gradient corrections to the local-density approximation.
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Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium.
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Ab initio molecular dynamics for open-shell transition metals.
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Ab initio molecular dynamics for liquid metals.
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