نتائج البحث - "Blum, Volker"

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Density-Functional Perturbation Theory with Numeric Atom-Centered Orbitals

المؤلفون: Box, Connor L., Maurer, Reinhard J., Shang, Honghui, Scheffler, Matthias, Blum, Volker, Carbogno, Christian, Rossi, Mariana

مصطلحات موضوعية: Condensed Matter - Materials Science

URL الوصول: http://arxiv.org/abs/2501.16091

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2

Academic Journal

Roadmap on methods and software for electronic structure based simulations in chemistry and materials

المؤلفون: Blum, Volker, Asahi, Ryoji, Autschbach, Jochen, Bannwarth, Christoph, Bihlmayer, Gustav, Blügel, Stefan, Burns, Lori A, Crawford, T Daniel, Dawson, William, de Jong, Wibe Albert, Draxl, Claudia, Filippi, Claudia, Genovese, Luigi, Giannozzi, Paolo, Govind, Niranjan, Hammes-Schiffer, Sharon, Hammond, Jeff R, Hourahine, Benjamin, Jain, Anubhav, Kanai, Yosuke, Kent, Paul RC, Larsen, Ask Hjorth, Lehtola, Susi, Li, Xiaosong, Lindh, Roland, Maeda, Satoshi, Makri, Nancy, Moussa, Jonathan, Nakajima, Takahito, Nash, Jessica A, Oliveira, Micael JT, Patel, Pansy D, Pizzi, Giovanni, Pourtois, Geoffrey, Pritchard, Benjamin P, Rabani, Eran, Reiher, Markus, Reining, Lucia, Ren, Xinguo, Rossi, Mariana, Schlegel, H Bernhard, Seriani, Nicola, Slipchenko, Lyudmila V, Thom, Alexander, Valeev, Edward F, Van Troeye, Benoit, Visscher, Lucas, Vlček, Vojtěch, Werner, Hans-Joachim, Williams-Young, David B, Windus, Theresa L

المصدر: Electronic Structure. 6(4)

مصطلحات موضوعية: Information and Computing Sciences, Software Engineering, electronic structure, software, future directions

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/96k425dv
https://escholarship.org/content/qt96k425dv/qt96k425dv.pdf

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Optical activity of chiral excitons

المؤلفون: Sercel, Peter C., Hautzinger, Matthew P., Song, Ruyi, Blum, Volker, Beard, Matthew C.

المصدر: Advanced Materials, 2025, 2415901

مصطلحات موضوعية: Condensed Matter - Mesoscale and Nanoscale Physics

URL الوصول: http://arxiv.org/abs/2412.00602

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4

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All-electron BSE@GW method with Numeric Atom-Centered Orbitals for Extended Systems

المؤلفون: Zhou, Ruiyi, Yao, Yi, Blum, Volker, Ren, Xinguo, Kanai, Yosuke

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

URL الوصول: http://arxiv.org/abs/2406.11122

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5

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Efficient All-electron Hybrid Density Functionals for Atomistic Simulations Beyond 10,000 Atoms

المؤلفون: Kokott, Sebastian, Merz, Florian, Yao, Yi, Carbogno, Christian, Rossi, Mariana, Havu, Ville, Rampp, Markus, Scheffler, Matthias, Blum, Volker

المصدر: J. Chem. Phys. 161, 024112 (2024)

مصطلحات موضوعية: Condensed Matter - Materials Science

URL الوصول: http://arxiv.org/abs/2403.10343

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6

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Roadmap on Data-Centric Materials Science

المؤلفون: Bauer, Stefan, Benner, Peter, Bereau, Tristan, Blum, Volker, Boley, Mario, Carbogno, Christian, Catlow, C. Richard A., Dehm, Gerhard, Eibl, Sebastian, Ernstorfer, Ralph, Fekete, Ádám, Foppa, Lucas, Fratzl, Peter, Freysoldt, Christoph, Gault, Baptiste, Ghiringhelli, Luca M., Giri, Sajal K., Gladyshev, Anton, Goyal, Pawan, Hattrick-Simpers, Jason, Kabalan, Lara, Karpov, Petr, Khorrami, Mohammad S., Koch, Christoph, Kokott, Sebastian, Kosch, Thomas, Kowalec, Igor, Kremer, Kurt, Leitherer, Andreas, Li, Yue, Liebscher, Christian H., Logsdail, Andrew J., Lu, Zhongwei, Luong, Felix, Marek, Andreas, Merz, Florian, Mianroodi, Jaber R., Neugebauer, Jörg, Pei, Zongrui, Purcell, Thomas A. R., Raabe, Dierk, Rampp, Markus, Rossi, Mariana, Rost, Jan-Michael, Saal, James, Saalmann, Ulf, Sasidhar, Kasturi Narasimha, Saxena, Alaukik, Sbailò, Luigi, Scheidgen, Markus, Schloz, Marcel, Schmidt, Daniel F., Teshuva, Simon, Trunschke, Annette, Wei, Ye, Weikum, Gerhard, Xian, R. Patrick, Yao, Yi, Yin, Junqi, Zhao, Meng, Scheffler, Matthias

مصطلحات موضوعية: Condensed Matter - Materials Science, Physics - Data Analysis, Statistics and Probability

URL الوصول: http://arxiv.org/abs/2402.10932

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7

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First-Principles Approach for Coupled Quantum Dynamics of Electrons and Protons in Heterogeneous Systems

المؤلفون: Xu, Jianhang, Zhou, Ruiyi, Li, Tao E., Blum, Volker, Hammes-Schiffer, Sharon, Kanai, Yosuke

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

URL الوصول: http://arxiv.org/abs/2307.15598

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8

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Roadmap on Electronic Structure Codes in the Exascale Era

المؤلفون: Gavini, Vikram, Baroni, Stefano, Blum, Volker, Bowler, David R., Buccheri, Alexander, Chelikowsky, James R., Das, Sambit, Dawson, William, Delugas, Pietro, Dogan, Mehmet, Draxl, Claudia, Galli, Giulia, Genovese, Luigi, Giannozzi, Paolo, Giantomassi, Matteo, Gonze, Xavier, Govoni, Marco, Gulans, Andris, Gygi, François, Herbert, John M., Kokott, Sebastian, Kühne, Thomas D., Liou, Kai-Hsin, Miyazaki, Tsuyoshi, Motamarri, Phani, Nakata, Ayako, Pask, John E., Plessl, Christian, Ratcliff, Laura E., Richard, Ryan M., Rossi, Mariana, Schade, Robert, Scheffler, Matthias, Schütt, Ole, Suryanarayana, Phanish, Torrent, Marc, Truflandier, Lionel, Windus, Theresa L., Xu, Qimen, Yu, Victor W. -Z., Perez, Danny

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

URL الوصول: http://arxiv.org/abs/2209.12747

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9

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The FHI-aims Code: All-electron, ab initio materials simulations towards the exascale

المؤلفون: Blum, Volker, Rossi, Mariana, Kokott, Sebastian, Scheffler, Matthias

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

URL الوصول: http://arxiv.org/abs/2208.12335

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10

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Exact constraints and appropriate norms in machine learned exchange-correlation functionals

المؤلفون: Pokharel, Kanun, Furness, James W., Yao, Yi, Blum, Volker, Irons, Tom J. P., Teale, Andrew M., Sun, Jianwei

مصطلحات موضوعية: Physics - Chemical Physics

URL الوصول: http://arxiv.org/abs/2205.14241

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11

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Nuclear-Electronic Orbital Approach to Quantization of Protons in Periodic Electronic Structure Calculations

المؤلفون: Xu, Jianhang, Zhou, Ruiyi, Tao, Zhen, Malbon, Christopher, Blum, Volker, Hammes-Schiffer, Sharon, Kanai, Yosuke

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

URL الوصول: http://arxiv.org/abs/2205.06328

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12

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Boron nitride on SiC(0001)

المؤلفون: Lin, You-Ron, Franke, Markus, Parhizkar, Shayan, Raths, Miriam, Yu, Victor Wen-zhe, Lee, Tien-Lin, Soubatch, Serguei, Blum, Volker, Tautz, F. Stefan, Kumpf, Christian, Bocquet, François C.

المصدر: Phys. Rev. Materials, 6, 064002 (2022)

مصطلحات موضوعية: Condensed Matter - Materials Science

URL الوصول: http://arxiv.org/abs/2203.00985

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13

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Large scale quantum chemistry with Tensor Processing Units

المؤلفون: Pederson, Ryan, Kozlowski, John, Song, Ruyi, Beall, Jackson, Ganahl, Martin, Hauru, Markus, Lewis, Adam G. M., Yao, Yi, Mallick, Shrestha Basu, Blum, Volker, Vidal, Guifre

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

URL الوصول: http://arxiv.org/abs/2202.01255

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14

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Localized resolution of identity approach to the analytical gradients of random-phase approximation ground-state energy: algorithm and benchmarks

المؤلفون: Tahir, Muhammad N., Zhu, Tong, Shang, Honghui, Li, Jia, Blum, Volker, Ren, Xinguo

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

URL الوصول: http://arxiv.org/abs/2109.00742

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15

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Accurate Frozen Core Approximation for All-Electron Density-Functional Theory

المؤلفون: Yu, Victor Wen-zhe, Moussa, Jonathan, Blum, Volker

المصدر: The Journal of Chemical Physics 154 (2021) 224107

مصطلحات موضوعية: Condensed Matter - Materials Science

URL الوصول: http://arxiv.org/abs/2106.06412

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16

Conference

Implementing an implicit solvent model in a periodic DFT code

المؤلفون: Stishenko, Pavel, Filser, Jacob, Bramley, Gabriel, Maurer, Reinhard, Blum, Volker, Oberhofer, Harald, Logsdail, Andrew

المصدر: ARCHER2 Celebration of Science, Edinburgh, UK, 7th - 8th March 2024

مصطلحات موضوعية: Implicit solvent model, density functional theory, system of linear equations, sparse matrices, ARCHER2, eCSE

Relation: https://zenodo.org/communities/archer2; https://doi.org/10.5281/zenodo.10849217; https://doi.org/10.5281/zenodo.10849218; oai:zenodo.org:10849218

الاتاحة: https://doi.org/10.5281/zenodo.10849218

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17

Academic Journal

Efficient all-electron hybrid density functionals for atomistic simulations beyond 10 000 atoms.

المؤلفون: Kokott, Sebastian, Merz, Florian, Yao, Yi, Carbogno, Christian, Rossi, Mariana, Havu, Ville, Rampp, Markus, Scheffler, Matthias, Blum, Volker

المصدر: Journal of Chemical Physics; 7/14/2024, Vol. 161 Issue 2, p1-17, 17p

مصطلحات موضوعية: DENSITY functionals, CENTRAL processing units, CHEMICAL systems, ICE crystals, ATOMS

18

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All-electron periodic $G_0W_0$ implementation with numerical atomic orbital basis functions: algorithm and benchmarks

المؤلفون: Ren, Xinguo, Merz, Florian, Jiang, Hong, Yao, Yi, Rampp, Markus, Lederer, Hermann, Blum, Volker, Scheffler, Matthias

المصدر: Phys. Rev. Materials 5, 013807 (2021)

مصطلحات موضوعية: Condensed Matter - Materials Science

URL الوصول: http://arxiv.org/abs/2011.01400

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19

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SIESTA: recent developments and applications

المصدر: J. Chem. Phys. 152, 204108 (2020)

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

URL الوصول: http://arxiv.org/abs/2006.01270

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Relativistic correction scheme for core-level binding energies from $GW$

المؤلفون: Keller, Levi, Blum, Volker, Rinke, Patrick, Golze, Dorothea

المصدر: J. Chem. Phys. 153:114110 (2020)

مصطلحات موضوعية: Physics - Chemical Physics

URL الوصول: http://arxiv.org/abs/2005.13465

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