Search Results - "Kresse, Georg"

On-the-Fly Active Learning of Interatomic Potentials for Large-Scale Atomistic Simulations by Jinnouchi, Ryosuke, Miwa, Kazutoshi, Karsai, Ferenc, Kresse, Georg, Asahi, Ryoji

“…The on-the-fly generation of machine-learning force fields by active-learning schemes attracts a great deal of attention in the community of atomistic…”
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Cubic scaling algorithm for the random phase approximation: Self-interstitials and vacancies in Si by Kaltak, Merzuk, Klimeš, Jiří, Kresse, Georg

“…The random phase approximation (RPA) to the correlation energy is among the most promising methods to obtain accurate correlation energy differences from…”
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Thermal transport and phase transitions of zirconia by on-the-fly machine-learned interatomic potentials by Verdi, Carla, Karsai, Ferenc, Liu, Peitao, Jinnouchi, Ryosuke, Kresse, Georg

“…Machine-learned interatomic potentials enable realistic finite temperature calculations of complex materials properties with first-principles accuracy. It is…”
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Band alignment of semiconductors from density-functional theory and many-body perturbation theory by Hinuma, Yoyo, Grüneis, Andreas, Kresse, Georg, Oba, Fumiyasu

“…The band lineup, or alignment, of semiconductors is investigated via first-principles calculations based on density functional theory (DFT) and many-body…”
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Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids by Harl, Judith, Schimka, Laurids, Kresse, Georg

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Towards an exact description of electronic wavefunctions in real solids by Booth, George H., Grüneis, Andreas, Kresse, Georg, Alavi, Ali

“…The properties of all materials arise largely from the quantum mechanics of their constituent electrons under the influence of the electric field of the…”
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Electron-phonon coupling in semiconductors within the GW approximation by Karsai, Ferenc, Engel, Manuel, Flage-Larsen, Espen, Kresse, Georg

“…The magnitude of the renormalization of the band gaps due to zero-point motions of the lattice is calculated for 18 semiconductors, including diamond and…”
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Low Scaling Algorithms for the Random Phase Approximation: Imaginary Time and Laplace Transformations by Kaltak, Merzuk, Klimeš, Jiří, Kresse, Georg

“…In this paper, we determine efficient imaginary frequency and imaginary time grids for second-order Møller–Plesset (MP) perturbation theory. The least-squares…”
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Analytic Interatomic Forces in the Random Phase Approximation by Ramberger, Benjamin, Schäfer, Tobias, Kresse, Georg

“…We discuss that in the random phase approximation (RPA) the first derivative of the energy with respect to the Green's function is the self-energy in the GW…”
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Role of Polar Phonons in the Photo Excited State of Metal Halide Perovskites by Bokdam, Menno, Sander, Tobias, Stroppa, Alessandro, Picozzi, Silvia, Sarma, D. D., Franchini, Cesare, Kresse, Georg

“…The development of high efficiency perovskite solar cells has sparked a multitude of measurements on the optical properties of these materials. For the most…”
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Ionization potentials of solids: the importance of vertex corrections by Grüneis, Andreas, Kresse, Georg, Hinuma, Yoyo, Oba, Fumiyasu

“…The ionization potential is a fundamental key quantity with great relevance to diverse material properties. We find that state of the art methods based on…”
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Defect energetics in ZnO: A hybrid Hartree-Fock density functional study by Oba, Fumiyasu, Togo, Atsushi, Tanaka, Isao, Paier, Joachim, Kresse, Georg

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Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods by Brandenburg, Jan Gerit, Zen, Andrea, Fitzner, Martin, Ramberger, Benjamin, Kresse, Georg, Tsatsoulis, Theodoros, Grüneis, Andreas, Michaelides, Angelos, Alfè, Dario

“…Wet carbon interfaces are ubiquitous in the natural world and exhibit anomalous properties, which could be exploited by emerging technologies. However,…”
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Towards efficient band structure and effective mass calculations for III-V direct band-gap semiconductors by Kim, Yoon-Suk, Marsman, Martijn, Kresse, Georg, Tran, Fabien, Blaha, Peter

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Heyd-Scuseria-Ernzerhof hybrid functional for calculating the lattice dynamics of semiconductors by Hummer, Kerstin, Harl, Judith, Kresse, Georg

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Biosimilars – Science, status, and strategic perspective by Kresse, Georg-Burkhard

“…Biopharmaceuticals based on recombinant proteins have started to go off-patent, opening the way for other manufacturers to place follow-on products to the…”
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Iron as a source of efficient Shockley-Read-Hall recombination in GaN by Wickramaratne, Darshana, Shen, Jimmy-Xuan, Dreyer, Cyrus E., Engel, Manuel, Marsman, Martijn, Kresse, Georg, Marcinkevičius, Saulius, Alkauskas, Audrius, Van de Walle, Chris G.

“…Transition metal impurities are known to adversely affect the efficiency of electronic and optoelectronic devices by introducing midgap defect levels that can…”
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Accurate band structures and effective masses for InP, InAs, and InSb using hybrid functionals by Kim, Yoon-Suk, Hummer, Kerstin, Kresse, Georg

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Lattice constants and cohesive energies of alkali, alkaline-earth, and transition metals: Random phase approximation and density functional theory results by Schimka, Laurids, Gaudoin, René, Klimeš, Jiří, Marsman, Martijn, Kresse, Georg

“…We present lattice constants and cohesive energies of alkali, alkaline earth, and transition metals using the correlation energy evaluated within the…”
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Machine learning-aided first-principles calculations of redox potentials by Jinnouchi, Ryosuke, Karsai, Ferenc, Kresse, Georg

“…We present a method combining first-principles calculations and machine learning to predict the redox potentials of half-cell reactions on the absolute scale…”
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