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1دورية أكاديمية
المؤلفون: Yizhi Shen, Katherine Klymko, James Sud, David B. Williams-Young, Wibe A. de Jong, Norm M. Tubman
المصدر: Quantum, Vol 7, p 1066 (2023)
وصف الملف: electronic resource
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2دورية أكاديمية
المصدر: Frontiers in Chemistry, Vol 8 (2020)
مصطلحات موضوعية: density functional theory, graphics processing unit, high-performance computing, parallel computing, quantum chemistry, Chemistry, QD1-999
وصف الملف: electronic resource
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3دورية أكاديمية
المؤلفون: Chao Yang, Jiri Brabec, Libor Veis, David B. Williams-Young, Karol Kowalski
المصدر: Frontiers in Chemistry, Vol 8 (2020)
مصطلحات موضوعية: couple cluster approximation, Newton-Krylov method, DIIS, precondition, nonlinear solver, Chemistry, QD1-999
وصف الملف: electronic resource
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4
المؤلفون: Niladri Gomes, David B. Williams-Young, Wibe A. de Jong
المصدر: Journal of Chemical Theory and Computation.
مصطلحات موضوعية: Physical and Theoretical Chemistry, Computer Science Applications
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5
المؤلفون: Shichao Sun, Xiaosong Li, David B. Williams-Young, Ryan A. Beck
المصدر: Journal of Chemical Theory and Computation. 15:6824-6831
مصطلحات موضوعية: Physics, 010304 chemical physics, Magnetic circular dichroism, Ab initio, Time-dependent density functional theory, Magnetostatics, 01 natural sciences, Molecular physics, Computer Science Applications, Magnetic field, Condensed Matter::Materials Science, Atomic orbital, 0103 physical sciences, Density functional theory, Physical and Theoretical Chemistry, Open shell
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6
المؤلفون: Wibe A. de Jong, Douglas W. Doerfler, David B. Williams-Young, Abhishek Bagusetty, Hubertus J. J. van Dam, Theresa L. Windus, Chao Yang, Álvaro Vázquez-Mayagoitia
مصطلحات موضوعية: Scheme (programming language), Computer Networks and Communications, Computer science, Accelerator, Theoretical Computer Science, Set (abstract data type), Software portability, Software, Artificial Intelligence, computer.programming_language, business.industry, Design pattern, Performance portability, Computer Graphics and Computer-Aided Design, Numerical integration, Range (mathematics), Graphics processing unit, Computer engineering, Hardware and Architecture, Key (cryptography), Density functional theory, Cognitive Sciences, business, Distributed Computing, computer
وصف الملف: application/pdf
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::65bdcef550bce6b8b191b38c2e541424
https://escholarship.org/uc/item/1tv5z93g -
7
المؤلفون: Khaled Z. Ibrahim, Chao Yang, David B. Williams-Young, Hadia Ahmed
المصدر: IPDPS Workshops
مصطلحات موضوعية: Schedule, Multi-core processor, Computer science, Computation, Code (cryptography), Symmetric multiprocessor system, Parallel computing, Host (network), Scaling, Scheduling (computing)
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::e499ecbc1393395a87f1c7c3df29a5c9
https://doi.org/10.1109/ipdpsw52791.2021.00108 -
8
المؤلفون: Jeff Daily, Theresa L. Windus, Ajay Panyala, David B. Williams-Young, Erdal Mutlu, Niranjan Govind, Hubertus J. J. van Dam, Suraj Kumar, Jeffery S. Boschen, Robert W. Harrison, Wibe A. de Jong, Ryan M. Richard, Peter V. Sushko, Marat Valiev, Kristopher Keipert, Karol Kowalski, Sriram Krishnamoorthy, Bo Peng, Edward F. Valeev, Bruce J. Palmer, Marcin Zalewski, T. P. Straatsma, Raymond A. Bair, Chao Yang, Murat Keçeli, Nicholas P. Bauman, Eric J. Bylaska, Jonathan M. Waldrop, Thom H. Dunning
المصدر: Chemical reviews, vol 121, iss 8
مصطلحات موضوعية: 010405 organic chemistry, business.industry, Chemistry, General Chemistry, 010402 general chemistry, 01 natural sciences, Field (computer science), 0104 chemical sciences, Petascale computing, Software, Computational chemistry, Paradigm shift, Chemical Sciences, business, Massively parallel
وصف الملف: application/pdf
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::441176c83ca781b23b8cd2cd8aafa50f
https://escholarship.org/uc/item/4sm897jh -
9
المؤلفون: Shichao Sun, David B. Williams-Young, Torin F. Stetina, Xiaosong Li
المصدر: ChemPhotoChem. 3:739-746
مصطلحات موضوعية: Physics, symbols.namesake, Zeeman effect, Magnetic circular dichroism, Organic Chemistry, Hartree–Fock method, symbols, Physical and Theoretical Chemistry, Atomic physics, Magneto, Analytical Chemistry
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10
المؤلفون: Torin F. Stetina, David B. Williams-Young, Xiaosong Li, Shichao Sun
المصدر: Journal of Chemical Theory and Computation. 15:348-356
مصطلحات موضوعية: Physics, Phase transition, Zeeman effect, Spinor, 010304 chemical physics, Pauli matrices, Hartree–Fock method, 01 natural sciences, Computer Science Applications, Magnetic field, symbols.namesake, Atomic orbital, Fock matrix, Quantum mechanics, 0103 physical sciences, symbols, Physical and Theoretical Chemistry