يعرض 1 - 20 نتائج من 712 نتيجة بحث عن '"Kresse, Georg"', وقت الاستعلام: 0.66s تنقيح النتائج
  1. 1
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    Exploring the accuracy of the equation-of-motion coupled-cluster band gap of solids

    المؤلفون: Moerman, Evgeny, Miranda, Henrique, Gallo, Alejandro, Irmler, Andreas, Schäfer, Tobias, Hummel, Felix, Engel, Manuel, Kresse, Georg, Scheffler, Matthias, Grüneis, Andreas

    مصطلحات موضوعية: Condensed Matter - Materials Science

    URL الوصول: http://arxiv.org/abs/2501.18667

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  2. 2
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    Self-Refinement of Auxiliary-Field Quantum Monte Carlo via Non-Orthogonal Configuration Interaction

    المؤلفون: Sukurma, Zoran, Schlipf, Martin, Kresse, Georg

    مصطلحات موضوعية: Physics - Chemical Physics

    URL الوصول: http://arxiv.org/abs/2501.12765

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  3. 3
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    Efficient periodic density functional theory calculations of charged molecules and surfaces using Coulomb kernel truncation

    المؤلفون: Vijay, Sudarshan, Schlipf, Martin, Miranda, Henrique, Karsai, Ferenc, Kaltak, Merzuk, Marsman, Martijn, Kresse, Georg

    مصطلحات موضوعية: Condensed Matter - Materials Science, Physics - Chemical Physics

    URL الوصول: http://arxiv.org/abs/2501.02435

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  4. 4
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    Quantum Delocalization Enables Water Dissociation on Ru(0001)

    المؤلفون: Cao, Yu, Wang, Jiantao, Liu, Mingfeng, Liu, Yan, Ma, Hui, Franchini, Cesare, Sun, Yan, Kresse, Georg, Chen, Xing-Qiu, Liu, Peitao

    مصطلحات موضوعية: Condensed Matter - Materials Science, Condensed Matter - Soft Condensed Matter

    URL الوصول: http://arxiv.org/abs/2412.00484

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  5. 5
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    Accurate Electron-phonon Interactions from Advanced Density Functional Theory

    المؤلفون: Wang, Yanyong, Engel, Manuel, Lane, Christopher, Miranda, Henrique, Hou, Lin, Barbiellini, Bernardo, Markiewicz, Robert S., Zhu, Jian-Xin, Kresse, Georg, Bansil, Arun, Sun, Jianwei, Zhang, Ruiqi

    مصطلحات موضوعية: Condensed Matter - Strongly Correlated Electrons, Condensed Matter - Materials Science, Condensed Matter - Superconductivity

    URL الوصول: http://arxiv.org/abs/2411.08192

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  6. 6
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    Automated Workflow for Accurate High-Throughput GW Calculations

    المؤلفون: Varrassi, Lorenzo, Ellinger, Florian, Flage-Larsen, Espen, Wolloch, Michael, Kresse, Georg, Marzari, Nicola, Franchini, Cesare

    مصطلحات موضوعية: Condensed Matter - Materials Science, Physics - Computational Physics

    URL الوصول: http://arxiv.org/abs/2410.15948

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  7. 7
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    Core-hole induced misalignment between Van-Hove singularities and K-edge fine structure in carbon nanotubes

    المؤلفون: Unzog, Martin, Tal, Alexey, Melo, Pedro, Senga, Ryosuke, Suenaga, Kazu, Pichler, Thomas, Kresse, Georg

    مصطلحات موضوعية: Condensed Matter - Materials Science, Condensed Matter - Mesoscale and Nanoscale Physics

    URL الوصول: http://arxiv.org/abs/2409.17619

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  8. 8
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    Absolute standard hydrogen electrode potential and redox potentials of atoms and molecules: machine learning aided first principles calculations

    المؤلفون: Jinnouchi, Ryosuke, Karsai, Ferenc, Kresse, Georg

    مصطلحات موضوعية: Physics - Chemical Physics

    URL الوصول: http://arxiv.org/abs/2409.11000

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  9. 9
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    Structure and dynamics of the magnetite(001)/water interface from molecular dynamics simulations based on a neural network potential

    المؤلفون: Romano, Salvatore, de Hijes, Pablo Montero, Meier, Matthias, Kresse, Georg, Franchini, Cesare, Dellago, Christoph

    مصطلحات موضوعية: Physics - Computational Physics, Condensed Matter - Materials Science, Physics - Chemical Physics

    URL الوصول: http://arxiv.org/abs/2408.11538

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  10. 10
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    Density-Based Long-Range Electrostatic Descriptors for Machine Learning Force Fields

    المؤلفون: Faller, Carolin, Kaltak, Merzuk, Kresse, Georg

    مصطلحات موضوعية: Condensed Matter - Materials Science

    URL الوصول: http://arxiv.org/abs/2406.17595

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  11. 11
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    Stoichiometric reconstruction of the Al$_{2}$O$_{3}$(0001) surface

    المؤلفون: Hütner, Johanna I., Conti, Andrea, Kugler, David, Mittendorfer, Florian, Kresse, Georg, Schmid, Michael, Diebold, Ulrike, Balajka, Jan

    المصدر: Science 385, 6714, 1241-1244 (2024)

    مصطلحات موضوعية: Condensed Matter - Materials Science, Physics - Chemical Physics

    URL الوصول: http://arxiv.org/abs/2405.19263

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  12. 12
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    Derivative learning of tensorial quantities -- Predicting finite temperature infrared spectra from first principles

    المؤلفون: Schmiedmayer, Bernhard, Kresse, Georg

    مصطلحات موضوعية: Condensed Matter - Materials Science

    URL الوصول: http://arxiv.org/abs/2404.19674

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  13. 13
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    Towards Large-Scale AFQMC Calculations: Large Time Step Auxiliary-Field Quantum Monte Carlo

    المؤلفون: Sukurma, Zoran, Schlipf, Martin, Humer, Moritz, Taheridehkordi, Amir, Kresse, Georg

    مصطلحات موضوعية: Physics - Chemical Physics

    URL الوصول: http://arxiv.org/abs/2403.02542

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  14. 14
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    Comparing machine learning potentials for water: Kernel-based regression and Behler-Parrinello neural networks

    المؤلفون: de Hijes, Pablo Montero, Dellago, Christoph, Jinnouchi, Ryosuke, Schmiedmayer, Bernhard, Kresse, Georg

    مصطلحات موضوعية: Condensed Matter - Soft Condensed Matter

    URL الوصول: http://arxiv.org/abs/2312.15213

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  15. 15
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    Layer-by-layer phase transformation in Ti$_3$O$_5$ revealed by machine learning molecular dynamics simulations

    المؤلفون: Liu, Mingfeng, Wang, Jiantao, Hu, Junwei, Liu, Peitao, Niu, Haiyang, Yan, Xuexi, Li, Jiangxu, Yan, Haile, Yang, Bo, Sun, Yan, Chen, Chunlin, Kresse, Georg, Zuo, Liang, Chen, Xing-Qiu

    المصدر: Nat Commun 15, 3079 (2024)

    مصطلحات موضوعية: Condensed Matter - Materials Science

    URL الوصول: http://arxiv.org/abs/2310.05683

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  16. 16
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    Machine Learning-Aided First-Principles Calculations of Redox Potentials

    المؤلفون: Jinnouchi, Ryosuke, Karsai, Ferenc, Kresse, Georg

    مصطلحات موضوعية: Physics - Chemical Physics

    URL الوصول: http://arxiv.org/abs/2309.13217

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  17. 17
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    Machine learning density functionals from the random-phase approximation

    المؤلفون: Riemelmoser, Stefan, Verdi, Carla, Kaltak, Merzuk, Kresse, Georg

    المصدر: Journal of Chemical Theory and Computation 2023 19 (20), 7287-7299

    مصطلحات موضوعية: Condensed Matter - Materials Science, Physics - Chemical Physics

    URL الوصول: http://arxiv.org/abs/2308.00665

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  18. 18
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    How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

    المؤلفون: Bosoni, Emanuele, Beal, Louis, Bercx, Marnik, Blaha, Peter, Blügel, Stefan, Bröder, Jens, Callsen, Martin, Cottenier, Stefaan, Degomme, Augustin, Dikan, Vladimir, Eimre, Kristjan, Flage-Larsen, Espen, Fornari, Marco, Garcia, Alberto, Genovese, Luigi, Giantomassi, Matteo, Huber, Sebastiaan P., Janssen, Henning, Kastlunger, Georg, Krack, Matthias, Kresse, Georg, Kühne, Thomas D., Lejaeghere, Kurt, Madsen, Georg K. H., Marsman, Martijn, Marzari, Nicola, Michalicek, Gregor, Mirhosseini, Hossein, Müller, Tiziano M. A., Petretto, Guido, Pickard, Chris J., Poncé, Samuel, Rignanese, Gian-Marco, Rubel, Oleg, Ruh, Thomas, Sluydts, Michael, Vanpoucke, Danny E. P., Vijay, Sudarshan, Wolloch, Michael, Wortmann, Daniel, Yakutovich, Aliaksandr V., Yu, Jusong, Zadoks, Austin, Zhu, Bonan, Pizzi, Giovanni

    المصدر: Nat. Rev. Phys. 6, 45 (2024)

    مصطلحات موضوعية: Condensed Matter - Materials Science, Physics - Computational Physics

    URL الوصول: http://arxiv.org/abs/2305.17274

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  19. 19
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    Phaseless auxiliary field quantum Monte Carlo with projector-augmented wave method for solids

    المؤلفون: Taheridehkordi, Amir, Schlipf, Martin, Sukurma, Zoran, Humer, Moritz, Grüneis, Andreas, Kresse, Georg

    مصطلحات موضوعية: Physics - Chemical Physics, Physics - Computational Physics

    URL الوصول: http://arxiv.org/abs/2304.14029

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  20. 20
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    Quantum paraelectricity and structural phase transitions in strontium titanate beyond density-functional theory

    المؤلفون: Verdi, Carla, Ranalli, Luigi, Franchini, Cesare, Kresse, Georg

    مصطلحات موضوعية: Condensed Matter - Materials Science

    URL الوصول: http://arxiv.org/abs/2211.09616

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