Search Results - "Kresse, G."

Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks by Wieme, J., Lejaeghere, K., Kresse, G., Van Speybroeck, V.

“…Temperature-responsive flexibility in metal-organic frameworks (MOFs) appeals to the imagination. The ability to transform upon thermal stimuli while retaining…”
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The shortcomings of semi-local and hybrid functionals: what we can learn from surface science studies by Stroppa, A, Kresse, G

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Accurate quasiparticle spectra from self-consistent GW calculations with vertex corrections by Shishkin, M, Marsman, M, Kresse, G

“…Self-consistent GW calculations, maintaining only the quasiparticle part of the Green's function G, are reported for a wide class of materials, including small…”
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Linear optical properties in the projector-augmented wave methodology by Gajdoš, M., Hummer, K., Kresse, G., Furthmüller, J., Bechstedt, F.

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Accurate surface and adsorption energies from many-body perturbation theory by Schimka, L, Stroppa, A, Harl, J, Grüneis, A, Marsman, M, Mittendorfer, F, Kresse, G

“…Kohn–Sham density functional theory is the workhorse computational method in materials and surface science. Unfortunately, most semilocal density functionals…”
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Cohesive properties and asymptotics of the dispersion interaction in graphite by the random phase approximation by Lebègue, S, Harl, J, Gould, Tim, Angyán, J G, Kresse, G, Dobson, J F

“…The structural properties of graphite, such as the interlayer equilibrium distance, the elastic constant, and the net layer binding energy, are obtained using…”
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Unraveling the Jahn-Teller effect in Mn-doped GaN using the Heyd-Scuseria-Ernzerhof hybrid functional by Stroppa, A., Kresse, G.

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Novel stabilization mechanism on polar surfaces: ZnO(0001)-Zn by Dulub, Olga, Diebold, Ulrike, Kresse, G

“…The (1x1) terminated (0001)-Zn surface of wurtzite ZnO was investigated with scanning tunneling microscopy. The surface is characterized by the presence of…”
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Ab-initio theory of semiconductor band structures: New developments and progress by Bechstedt, F., Fuchs, F., Kresse, G.

“…We present most recent developments to calculate the electronic states of semiconductors and insulators without taking into account experimental parameters…”
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Merging GW with DMFT and non-local correlations beyond by Tomczak, J. M., Liu, P., Toschi, A., Kresse, G., Held, K.

“…We review recent developments in electronic structure calculations that go beyond state-of-the-art methods such as density functional theory (DFT) and…”
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Polaronic hole trapping in doped BaBiO3 by Franchini, C, Kresse, G, Podloucky, R

“…The present ab initio study shows that in BaBiO3, Bi3+ sites can trap two holes from the valence band to form Bi5+ cations. The trapping is accompanied by…”
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Ab initio study of the (0001) surfaces of hematite and chromia: Influence of strong electronic correlations by ROHRBACH, A, HAFNER, J, KRESSE, G

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Dual behavior of excess electrons in rutile TiO2 by Janotti, A., Franchini, C., Varley, J. B., Kresse, G., Van de Walle, C. G.

“…The behavior of electrons in the conduction band of TiO2 and other transition‐metal oxides is key to the many applications of these materials. Experiments seem…”
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Ab initio molecular dynamics for liquid metals by Kresse, G.

“…In recent years, ab initio molecular dynamics (MD) techniques have made a profound impact on the investigation of the structure of the electronic and dynamic…”
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Molecular adsorption on the surface of strongly correlated transition-metal oxides: A case study for CO/NiO(100) by Rohrbach, A., Hafner, J., Kresse, G.

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Morphology of mesoscopic Rh and Pd nanoparticles under oxidizing conditions by Mittendorfer, F., Seriani, N., Dubay, O., Kresse, G.

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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set by Kresse, G., Furthmüller, J.

“…We present a detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave…”
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Screened moments and absence of ferromagnetism in FeAl by Galler, A., Taranto, C., Wallerberger, M., Kaltak, M., Kresse, G., Sangiovanni, G., Toschi, A., Held, K.

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First-principles study of the adsorption of atomic H on Ni (111), (100) and (110) by Kresse, G., Hafner, J.

“…The adsorption of atomic H on Ni (111), (100) and (110) surfaces is studied using spin-polarized gradient-corrected density-functional theory. Full H-coverage…”
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Density functional theory study of MnO by a hybrid functional approach by FRANCHINI, C, BAYER, V, PODLOUCKY, R, PAIER, J, KRESSE, G

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