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1Academic Journal
المؤلفون: Nicholas C. Rubin, Dominic W. Berry, Fionn D. Malone, Alec F. White, Tanuj Khattar, A. Eugene DePrince, III, Sabrina Sicolo, Michael Küehn, Michael Kaicher, Joonho Lee, Ryan Babbush
المصدر: PRX Quantum, Vol 4, Iss 4, p 040303 (2023)
مصطلحات موضوعية: Physics, QC1-999, Computer software, QA76.75-76.765
وصف الملف: electronic resource
Relation: https://doaj.org/toc/2691-3399
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2
المؤلفون: Sandeep Sharma, Alec F. White, Gregory Beylkin
المصدر: Journal of Chemical Theory and Computation. 18:7306-7320
مصطلحات موضوعية: Condensed Matter - Strongly Correlated Electrons, Strongly Correlated Electrons (cond-mat.str-el), FOS: Physical sciences, Computational Physics (physics.comp-ph), Physical and Theoretical Chemistry, Physics - Computational Physics, Computer Science Applications
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3
المؤلفون: Alec F. White, Chenghan Li, Xing Zhang, Garnet Kin-Lic Chan
مصطلحات موضوعية: Chemical Physics (physics.chem-ph), Computer Networks and Communications, Physics - Chemical Physics, Computer Science (miscellaneous), FOS: Physical sciences, Computer Science Applications
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4Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
المؤلفون: Dimitri Kosenkov, K. Birgitta Whaley, Dennis Barton, Abdulrahman Aldossary, Sam F. Manzer, Wojciech Skomorowski, Matthew Goldey, Ksenia B. Bravaya, Leif D. Jacobson, Gergely Kis, Anna I. Krylov, Aaditya Manjanath, Norm M. Tubman, Bang C. Huynh, Shane R. Yost, Barry D. Dunietz, Hainam Do, Sina Yeganeh, Shervin Fatehi, Stephen E. Mason, Warren J. Hehre, Sahil Gulania, Martin Head-Gordon, Alexander C. Paul, Jeffrey B. Neaton, István Ladjánszki, Matthias Schneider, Prashant Uday Manohar, Maximilian Scheurer, Simon A. Maurer, Adrian L. Dempwolff, Dmitry Zuev, Zachary C. Holden, Jan Wenzel, Eric J. Sundstrom, Phil Klunzinger, Jia Deng, Daniel S. Levine, Kristina D. Closser, David W. Small, Hanjie Jiang, Bernard R. Brooks, Alexandre Tkatchenko, Vale Cofer-Shabica, Xing Zhang, Nickolai Sergueev, Jonathan Thirman, Ádám Jász, Ethan Alguire, Keith V. Lawler, Chao-Ping Hsu, Saswata Dasgupta, Narbe Mardirossian, David Casanova, Pierpaolo Morgante, Andrew Behn, Vishikh Athavale, WanZhen Liang, Matthias Loipersberger, Arie Landau, Andreas Dreuw, Qingguo Feng, James R. Gayvert, Tomasz Adam Wesolowski, Thomas Kus, Alexander Zech, Daniel Lefrancois, Kirill Khistyaev, Oleg A. Vydrov, Marc P. Coons, Bushra Alam, Fenglai Liu, Alan D. Chien, Yu Zhang, Andreas W. Hauser, Stefanie A. Mewes, You Sheng Lin, Zheng Pei, Evgeny Epifanovsky, Run R. Li, Michael F. Herbst, Joseph Gomes, Thomas R. Furlani, Tim Stauch, Abel Carreras, Joonho Lee, Erum Mansoor, John M. Herbert, Yu-Chuan Su, Maxim V. Ivanov, Maximilian F. S. J. Menger, György Cserey, Ryan P. Steele, Yousung Jung, Anastasia O. Gunina, Vitaly A. Rassolov, Daniel S. Lambrecht, Zhen Tao, Fabijan Pavošević, Yves A. Bernard, Michael Diedenhofen, Igor Ying Zhang, Paul R. Horn, Hung Hsuan Lin, Roberto Peverati, William A. Goddard, Yihan Shao, Shirin Faraji, Pavel Pokhilko, Tarek Scheele, Andrew T.B. Gilbert, Triet Friedhoff, Dirk R. Rehn, Kaushik D. Nanda, Susi Lehtola, Jeng-Da Chai, Hugh G. A. Burton, Alexander A. Kunitsa, Qinghui Ge, Ádám Rák, Elliot Rossomme, Hyunjun Ji, Jing Kong, Kuan-Yu Liu, Adrian F. Morrison, Yi-Pei Li, Troy Van Voorhis, Nicholas J. Mayhall, Simon C. McKenzie, Sven Kähler, H. Lee Woodcock, Stefan Prager, Xintian Feng, Manuel Hodecker, Thomas-C. Jagau, Takashi Tsuchimochi, Peter Gill, Adrian W. Lange, Ryan M. Richard, Robert A. DiStasio, Kevin Carter-Fenk, Ying Zhu, Tim Kowalczyk, Joong Hoon Koh, Ilya Kaliman, Peter F. McLaughlin, John Parkhill, Gábor János Tornai, Caroline M. Krauter, Zhengting Gan, Eloy Ramos-Cordoba, Marcus Liebenthal, Donald G. Truhlar, Jiashu Liang, Joseph E. Subotnik, Arne Luenser, Nicole Bellonzi, Sonia Coriani, Andreas Klamt, Aleksandr V. Marenich, Shaama Mallikarjun Sharada, Zsuzsanna Koczor-Benda, Yuezhi Mao, Shannon E. Houck, Marta L. Vidal, Emil Proynov, C. William McCurdy, J. Wayne Mullinax, Mario Hernández Vera, Khadiza Begam, Alán Aspuru-Guzik, Jon Witte, Laura Koulias, Felix Plasser, Christopher J. Stein, Alec F. White, Jan-Michael Mewes, Romit Chakraborty, Ka Un Lao, Suranjan K. Paul, Teresa Head-Gordon, Karl Y Kue, Po Tung Fang, Zhi-Qiang You, Cristina E. González-Espinoza, Jie Liu, Diptarka Hait, Alan E. Rask, Phillip H.P. Harbach, Nicholas A. Besley, Kun Yao, Benjamin J. Albrecht, Benjamin Kaduk, Jae-Hoon Kim, Gergely Gidofalvi, A. Eugene DePrince, Thomas Markovich, Eric J. Berquist, Marc de Wergifosse, Alexis T. Bell, Christopher J. Cramer, Adam Rettig, Garrette Paran, Shan Ping Mao, Katherine J. Oosterbaan, Paul M. Zimmerman, Christian Ochsenfeld, J. Andersen, Magnus W. D. Hanson-Heine, Jörg Kussmann, Lyudmila V. Slipchenko, Alex J. W. Thom, Sebastian Ehlert, Atsushi Yamada, Srimukh Prasad Veccham, Kerwin Hui, Fazle Rob, Xunkun Huang, Bhaskar Rana, Sharon Hammes-Schiffer
المساهمون: Department of Chemistry, Theoretical Chemistry
المصدر: The journal of chemical physics 155(8), 084801 (2021). doi:10.1063/5.0055522
Epifanovsky, E, Gilbert, A T B, Feng, X, Lee, J, Mao, Y, Mardirossian, N, Pokhilko, P, White, A F, Coons, M P, Dempwolff, A L, Gan, Z, Hait, D, Horn, P R, Jacobson, L D, Kaliman, I, Kussmann, J, Lange, A W, Lao, K U, Levine, D S, Liu, J, McKenzie, S C, Morrison, A F, Nanda, K D, Plasser, F, Rehn, D R, Vidal, M L, You, Z-Q, Zhu, Y, Alam, B, Albrecht, B J, Aldossary, A, Alguire, E, Andersen, J H, Athavale, V, Barton, D, Begam, K, Behn, A, Bellonzi, N, Bernard, Y A, Berquist, E J, Burton, H G A, Carreras, A, Carter-Fenk, K, Chakraborty, R, Chien, A D, Closser, K D, Cofer-Shabica, V, Dasgupta, S, de Wergifosse, M, Deng, J, Diedenhofen, M, Do, H, Ehlert, S, Fang, P-T, Fatehi, S, Feng, Q, Friedhoff, T, Gayvert, J, Ge, Q, Gidofalvi, G, Goldey, M, Gomes, J, González-Espinoza, C E, Gulania, S, Gunina, A O, Hanson-Heine, M W D, Harbach, P H P, Hauser, A, Herbst, M F, Hernández Vera, M, Hodecker, M, Holden, Z C, Houck, S, Huang, X, Hui, K, Huynh, B C, Ivanov, M, Jász, Á, Ji, H, Jiang, H, Kaduk, B, Kähler, S, Khistyaev, K, Kim, J, Kis, G, Klunzinger, P, Koczor-Benda, Z, Koh, J H, Kosenkov, D, Koulias, L, Kowalczyk, T, Krauter, C M, Kue, K, Kunitsa, A, Kus, T, Ladjánszki, I, Landau, A, Lawler, K V, Lefrancois, D, Lehtola, S, Li, R R, Li, Y-P, Liang, J, Liebenthal, M, Lin, H-H, Lin, Y-S, Liu, F, Liu, K-Y, Loipersberger, M, Luenser, A, Manjanath, A, Manohar, P, Mansoor, E, Manzer, S F, Mao, S-P, Marenich, A V, Markovich, T, Mason, S, Maurer, S A, McLaughlin, P F, Menger, M F S J, Mewes, J-M, Mewes, S A, Morgante, P, Mullinax, J W, Oosterbaan, K J, Paran, G, Paul, A C, Paul, S K, Pavošević, F, Pei, Z, Prager, S, Proynov, E I, Rák, Á, Ramos-Cordoba, E, Rana, B, Rask, A E, Rettig, A, Richard, R M, Rob, F, Rossomme, E, Scheele, T, Scheurer, M, Schneider, M, Sergueev, N, Sharada, S M, Skomorowski, W, Small, D W, Stein, C J, Su, Y-C, Sundstrom, E J, Tao, Z, Thirman, J, Tornai, G J, Tsuchimochi, T, Tubman, N M, Veccham, S P, Vydrov, O, Wenzel, J, Witte, J, Yamada, A, Yao, K, Yeganeh, S, Yost, S R, Zech, A, Zhang, I Y, Zhang, X, Zhang, Y, Zuev, D, Aspuru-Guzik, A, Bell, A T, Besley, N A, Bravaya, K B, Brooks, B R, Casanova, D, Chai, J-D, Coriani, S, Cramer, C J, Cserey, G, DePrince, A E, DiStasio, R A, Dreuw, A, Dunietz, B D, Furlani, T R, Goddard, W A, Hammes-Schiffer, S, Head-Gordon, T, Hehre, W J, Hsu, C-P, Jagau, T-C, Jung, Y, Klamt, A, Kong, J, Lambrecht, D S, Liang, W, Mayhall, N J, McCurdy, C W, Neaton, J B, Ochsenfeld, C, Parkhill, J A, Peverati, R, Rassolov, V A, Shao, Y, Slipchenko, L V, Stauch, T, Steele, R P, Subotnik, J E, Thom, A J W, Tkatchenko, A, Truhlar, D G, Van Voorhis, T, Wesolowski, T A, Whaley, K B, Woodcock, H L, Zimmerman, P M, Faraji, S, Gill, P M W, Head-Gordon, M, Herbert, J M & Krylov, A I 2021, ' Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package ', Journal of Chemical Physics, vol. 155, no. 8, 084801 . https://doi.org/10.1063/5.0055522
The Journal of Chemical Physics, 155(8):084801. AMER INST PHYSICSمصطلحات موضوعية: 116 Chemical sciences, GENERALIZED-GRADIENT-APPROXIMATION, RAY-ABSORPTION SPECTRA, FRAGMENT POTENTIAL METHOD, General Physics and Astronomy, Physics, Atomic, Molecular & Chemical, 010402 general chemistry, Decomposition analysis, 01 natural sciences, Quantum chemistry, Software, TRANSFER EXCITED-STATES, DENSITY-FUNCTIONAL-THEORY, DIAGRAMMATIC CONSTRUCTION SCHEME, 0103 physical sciences, ddc:530, Physical and Theoretical Chemistry, Graphics, ENERGY DECOMPOSITION ANALYSIS, Physics, Science & Technology, 010304 chemical physics, Chemistry, Physical, business.industry, Suite, GAUSSIAN-BASIS SETS, Physik (inkl. Astronomie), Modular design, 3. Good health, 0104 chemical sciences, MOLECULAR-ORBITAL METHODS, Chemistry, Diagrammatic reasoning, Physical Sciences, Perturbation theory (quantum mechanics), business, Software engineering, SELF-CONSISTENT-FIELD
وصف الملف: application/pdf; Print;
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5
المؤلفون: Garnet Kin-Lic Chan, Alec F. White
المصدر: Journal of Chemical Theory and Computation. 15:6137-6153
مصطلحات موضوعية: Physics, 010304 chemical physics, Hubbard model, Phase (waves), Ab initio, Non-equilibrium thermodynamics, 01 natural sciences, Keldysh formalism, Computer Science Applications, Pulse (physics), Coupled cluster, Quantum mechanics, 0103 physical sciences, Physical and Theoretical Chemistry, Ultrashort pulse
وصف الملف: application/pdf
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6
المؤلفون: Garnet Kin-Lic Chan, Ruojing Peng, Alec F. White, Huanchen Zhai
مصطلحات موضوعية: Physics, Chemical Physics (physics.chem-ph), Conservation law, Hubbard model, Basis (linear algebra), Statistical Mechanics (cond-mat.stat-mech), Formalism (philosophy), Phase (waves), General Physics and Astronomy, FOS: Physical sciences, Action (physics), Classical mechanics, Coupled cluster, Physics - Chemical Physics, Physical and Theoretical Chemistry, Anderson impurity model, Condensed Matter - Statistical Mechanics
وصف الملف: application/pdf
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7
المؤلفون: Garnet Kin-Lic Chan, Austin J. Minnich, Yang Gao, Alec F. White
المصدر: The Journal of chemical physics. 153(22)
مصطلحات موضوعية: Chemical Physics (physics.chem-ph), Physics, Condensed Matter - Materials Science, 010304 chemical physics, Phonon, Gaussian, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, General Physics and Astronomy, Electron, 010402 general chemistry, 01 natural sciences, PySCF, 0104 chemical sciences, Coupling (physics), symbols.namesake, Coupled cluster, Atomic orbital, Ab initio quantum chemistry methods, Physics - Chemical Physics, Quantum mechanics, 0103 physical sciences, symbols, Physical and Theoretical Chemistry
وصف الملف: application/pdf
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8
المصدر: Physical chemistry chemical physics : PCCP. 22(15)
مصطلحات موضوعية: Physics, Hierarchy (mathematics), Excited state, General Physics and Astronomy, Molecule, Singlet state, Physical and Theoretical Chemistry, Configuration interaction, Wave function, Ground state, Molecular physics, Symmetry (physics)
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9Finite-temperature coupled cluster: Efficient implementation and application to prototypical systems
المؤلفون: Alec F. White, Garnet Kin-Lic Chan
مصطلحات موضوعية: Physics, Chemical Physics (physics.chem-ph), Condensed Matter - Materials Science, 010304 chemical physics, Hubbard model, Truncation, Computation, General Physics and Astronomy, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, Range (mathematics), Coupled cluster, Ab initio quantum chemistry methods, Simple (abstract algebra), Physics - Chemical Physics, 0103 physical sciences, Statistical physics, Physical and Theoretical Chemistry, Fermi gas
وصف الملف: application/pdf
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10
المصدر: Physical chemistry chemical physics : PCCP, vol 22, iss 15
مصطلحات موضوعية: Engineering, Chemical Physics, Physical Sciences, Chemical Sciences
وصف الملف: application/pdf
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11
المؤلفون: Katherine J. Oosterbaan, Martin Head-Gordon, Alec F. White
المصدر: Journal of chemical theory and computation, vol 15, iss 5
مصطلحات موضوعية: Physics, Chemical Physics, Size consistency and size extensivity, Configuration interaction, Molecular physics, Spectral line, Computer Science Applications, Computer Software, Theoretical and Computational Chemistry, Excited state, Molecule, Density functional theory, Biochemistry and Cell Biology, Physical and Theoretical Chemistry, Spin (physics), Root-mean-square deviation
وصف الملف: application/pdf
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12
المؤلفون: Alec F. White, Garnet Kin-Lic Chan
المصدر: The Journal of Chemical Physics. 154:139902
مصطلحات موضوعية: Physics, Coupled cluster, General Physics and Astronomy, Statistical physics, Physical and Theoretical Chemistry
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13
المؤلفون: Garnet Kin-Lic Chan, Alec F. White
المصدر: Journal of Chemical Theory and Computation. 17:2640-2640
مصطلحات موضوعية: Physics, Coupled cluster, Non-equilibrium thermodynamics, Statistical physics, Physical and Theoretical Chemistry, Computer Science Applications
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14
المؤلفون: Tamar Stein, Alec F. White, B. Bandyopadhyay, Musahid Ahmed, Martin Head-Gordon, Oleg Kostko, Yigang Fang
المصدر: The Journal of Physical Chemistry A. 120:5053-5064
مصطلحات موضوعية: 010304 chemical physics, Chemistry, Analytical chemistry, Photoionization, 010402 general chemistry, Mass spectrometry, 01 natural sciences, 0104 chemical sciences, law.invention, chemistry.chemical_compound, Acetylene, Reflectron, law, Excited state, Ionization, 0103 physical sciences, Potential energy surface, Physics::Atomic and Molecular Clusters, Physics::Chemical Physics, Physical and Theoretical Chemistry, Ionization energy
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15
المؤلفون: Garnet Kin-Lic Chan, Alec F. White
المصدر: Journal of chemical theory and computation. 14(11)
مصطلحات موضوعية: Physics, 010304 chemical physics, Fermion, 01 natural sciences, Imaginary time, Computer Science Applications, Coupled cluster, Amplitude, 0103 physical sciences, Thermal, Cluster (physics), Physical and Theoretical Chemistry, Perturbation theory, 010306 general physics, Quantum, Mathematical physics
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المصدر: The Journal of chemical physics, vol 146, iss 23
White, AF; Epifanovsky, E; McCurdy, CW; & Head-Gordon, M. (2017). Second order Møller-Plesset and coupled cluster singles and doubles methods with complex basis functions for resonances in electron-molecule scattering. Journal of Chemical Physics, 146(23). doi: 10.1063/1.4986950. UC Berkeley: Retrieved from: http://www.escholarship.org/uc/item/3r81q9cjمصطلحات موضوعية: Chemical Physics, 010304 chemical physics, Chemistry, Scattering, Analytic continuation, Møller–Plesset perturbation theory, General Physics and Astronomy, Context (language use), Basis function, 010402 general chemistry, 01 natural sciences, Potential energy, 0104 chemical sciences, Engineering, Coupled cluster, Quantum mechanics, Physical Sciences, Chemical Sciences, 0103 physical sciences, Physical and Theoretical Chemistry, Perturbation theory, Atomic physics
وصف الملف: application/pdf
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17
المؤلفون: Martin Head-Gordon, Alec F. White, C. William McCurdy
المصدر: White, AF; Head-Gordon, M; & McCurdy, CW. (2017). Stabilizing potentials in bound state analytic continuation methods for electronic resonances in polyatomic molecules. Journal of Chemical Physics, 146(4). doi: 10.1063/1.4974761. UC Berkeley: Retrieved from: http://www.escholarship.org/uc/item/65m6k2n5
The Journal of chemical physics, vol 146, iss 4مصطلحات موضوعية: Physics, Shape resonance, Chemical Physics, 010304 chemical physics, Gaussian, Computation, Analytic continuation, General Physics and Astronomy, 01 natural sciences, symbols.namesake, Engineering, Quantum mechanics, Physical Sciences, Chemical Sciences, 0103 physical sciences, Bound state, symbols, Coulomb, Padé approximant, Electric potential, Physical and Theoretical Chemistry, 010306 general physics
وصف الملف: application/pdf
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18
المؤلفون: Katherine J. Oosterbaan, Martin Head-Gordon, Alec F. White
المصدر: The Journal of Chemical Physics. 149:139901
مصطلحات موضوعية: Physics, 010304 chemical physics, General Physics and Astronomy, Time-dependent density functional theory, Non orthogonal, Configuration interaction, Table (information), 01 natural sciences, Excited state, Quantum mechanics, 0103 physical sciences, Core (graph theory), Physical and Theoretical Chemistry, 010306 general physics
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المؤلفون: Martin Head-Gordon, Katherine J. Oosterbaan, Alec F. White
المصدر: The Journal of chemical physics, vol 149, iss 4
Oosterbaan, KJ; White, AF; & Head-Gordon, M. (2018). Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states. Journal of Chemical Physics, 149(4). doi: 10.1063/1.5023051. UC Berkeley: Retrieved from: http://www.escholarship.org/uc/item/5jp8f43kمصطلحات موضوعية: Physics, Chemical Physics, 010304 chemical physics, Basis (linear algebra), Ab initio, General Physics and Astronomy, Configuration interaction, 010402 general chemistry, 01 natural sciences, Molecular physics, 0104 chemical sciences, Engineering, Ab initio quantum chemistry methods, Excited state, Physical Sciences, Chemical Sciences, 0103 physical sciences, Physics::Atomic and Molecular Clusters, Benchmark (computing), Molecule, Density functional theory, Physical and Theoretical Chemistry
وصف الملف: application/pdf
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20
المؤلفون: Chiara Heide, Martin Head-Gordon, Peter Saalfrank, Eleonora Luppi, Alec F. White
مصطلحات موضوعية: Angular momentum, 010304 chemical physics, Chemistry, Gaussian, Biophysics, Electron, Configuration interaction, Condensed Matter Physics, 01 natural sciences, symbols.namesake, Atomic orbital, Ionization, 0103 physical sciences, symbols, High harmonic generation, Institut für Chemie, Physics::Atomic Physics, Physical and Theoretical Chemistry, Atomic physics, 010306 general physics, Molecular Biology, Basis set