المؤلفون: Seunghoon Lee, Joonho Lee, Huanchen Zhai, Yu Tong, Alexander M. Dalzell, Ashutosh Kumar, Phillip Helms, Johnnie Gray, Zhi-Hao Cui, Wenyuan Liu, Michael Kastoryano, Ryan Babbush, John Preskill, David R. Reichman, Earl T. Campbell, Edward F. Valeev, Lin Lin, Garnet Kin-Lic Chan

المصدر: Nature Communications, Vol 14, Iss 1, Pp 1-7 (2023)

مصطلحات موضوعية: Science

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2041-1723

URL الوصول: https://doaj.org/article/bf9e0274d52c4891bee800a0d650eeba

المؤلفون: Yuqi Wang, Yang Guo, Frank Neese, Edward F. Valeev, Wei Li, Shuhua Li

مصطلحات موضوعية: Biophysics, Biochemistry, Cell Biology, Genetics, Molecular Biology, Immunology, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, four secondary structures, folded alkane c, mp2 ), coupled, gly )< sub, 30 , 10 , explicitly correlated methods, ccsd ), domain, investigate large molecules, large molecules, single node, results demonstrate, relative stability, promising way, polyglycine ace, perturbative triples, localized orbitals, f12 methods, f12 correction

Relation: https://figshare.com/articles/journal_contribution/Cluster-in-Molecule_Approach_with_Explicitly_Correlated_Methods_for_Large_Molecules/24495009

الاتاحة: https://doi.org/10.1021/acs.jctc.3c00627.s001
https://figshare.com/articles/journal_contribution/Cluster-in-Molecule_Approach_with_Explicitly_Correlated_Methods_for_Large_Molecules/24495009

المؤلفون: Marjory C. Clement (11655077), Xiao Wang (19312), Edward F. Valeev (1519879)

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Physiology, Pharmacology, Biotechnology, Evolutionary Biology, Developmental Biology, Cancer, Computational Biology, Space Science, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, wfs contributes significantly, particularly simple definition, atomic charges obtained, randomize ” method, periodic linear combination, based pmwf solver, 2017 ,, robust method, periodic solids, 13 ,<, wannier functions, vanishing gaps, steepest ascent, initial guess, formal advantages

Relation: https://figshare.com/articles/journal_contribution/Robust_Pipek_Mezey_Orbital_Localization_in_Periodic_Solids/16942751

الاتاحة: https://doi.org/10.1021/acs.jctc.1c00238.s001

المؤلفون: Deborah A. Penchoff, Charles C. Peterson, Eleigha M. Wrancher, George Bosilca, Robert J. Harrison, Edward F. Valeev, Paul D. Benny

المصدر: Journal of Radioanalytical and Nuclear Chemistry. 331:5469-5485

مصطلحات موضوعية: Nuclear Energy and Engineering, Health, Toxicology and Mutagenesis, Public Health, Environmental and Occupational Health, Radiology, Nuclear Medicine and imaging, Pollution, Spectroscopy, Analytical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::1f6cf6c2909b88e9fc9f0ba2a3e6b570
https://doi.org/10.1007/s10967-022-08620-7

المؤلفون: Xiao Wang, Marjory C. Clement, Edward F. Valeev

المصدر: Journal of Chemical Theory and Computation. 17:7406-7415

مصطلحات موضوعية: Physics, Wannier function, Atomic orbital, Basis (linear algebra), Conjugate gradient method, Statistical physics, Physical and Theoretical Chemistry, Solver, Linear combination, Projection (linear algebra), Moore–Penrose pseudoinverse, Computer Science Applications

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::edb4284f0cdf7f64326e860bd9948873
https://doi.org/10.1021/acs.jctc.1c00238

المؤلفون: Thomas Herault, Joseph Schuchart, Edward F. Valeev, George Bosilca

المصدر: 2022 IEEE/ACM Parallel Applications Workshop: Alternatives To MPI+X (PAW-ATM).

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::4f7c2f5ca4cca83c90af736f0d502d8f
https://doi.org/10.1109/paw-atm56565.2022.00008

المؤلفون: Andrey Asadchev, Edward F. Valeev

مصطلحات موضوعية: Chemical Physics (physics.chem-ph), FOS: Computer and information sciences, Physics - Chemical Physics, FOS: Physical sciences, Computer Science - Mathematical Software, Physical and Theoretical Chemistry, Computational Physics (physics.comp-ph), Mathematical Software (cs.MS), Physics - Computational Physics, Computer Science Applications

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6fefb8faa21ce0c7fa7701e473c03fe2
http://arxiv.org/abs/2210.03192

المؤلفون: Joseph Schuchart, Poornima Nookala, Thomas Herault, Edward F. Valeev, George Bosilca

المصدر: 2022 IEEE International Conference on Cluster Computing (CLUSTER).

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::7960d40da0254e93faaba93365fc9a91
https://doi.org/10.1109/cluster51413.2022.00026

المؤلفون: Varun Rishi, Chong Peng, Edward F. Valeev, Justus A. Calvin, Ashutosh Kumar

المصدر: Chemical Reviews. 121:1203-1231

مصطلحات موضوعية: Focus (computing), 010405 organic chemistry, Software deployment, Chemistry, General Chemistry, 010402 general chemistry, 01 natural sciences, Data science, Massively parallel, Realization (systems), Many body, 0104 chemical sciences

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::59c884429583db67169349c28b23caae
https://doi.org/10.1021/acs.chemrev.0c00006

المؤلفون: Joseph Schuchart, Poornima Nookala, Mohammad Mahdi Javanmard, Thomas Herault, Edward F. Valeev, George Bosilca, Robert J. Harrison

المصدر: 2022 IEEE International Parallel and Distributed Processing Symposium (IPDPS).

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::4be52a9a28431ce422f4202306fc0e08
https://doi.org/10.1109/ipdps53621.2022.00086

المؤلفون: Yang Guo, Fabijan Pavošević, Kantharuban Sivalingam, Ute Becker, Edward F. Valeev, Frank Neese

المصدر: The Journal of Chemical Physics. 158:124120

مصطلحات موضوعية: General Physics and Astronomy, Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::1fc22da1f986ed05e822813db79cf30a
https://doi.org/10.1063/5.0144260

المؤلفون: Karl Pierce, Edward F. Valeev

مصطلحات موضوعية: Chemical Physics (physics.chem-ph), Physics - Chemical Physics, FOS: Mathematics, FOS: Physical sciences, Mathematics - Numerical Analysis, Numerical Analysis (math.NA), Physical and Theoretical Chemistry, Computational Physics (physics.comp-ph), Physics - Computational Physics, Computer Science Applications

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d6ab3ed6457c56070b01de4f056c2a0c

المؤلفون: Conner Masteran, Ashutosh Kumar, Nakul Teke, Bimal Gaudel, Takeshi Yanai, Edward F. Valeev

المصدر: The Journal of Chemical Physics. 158:057101

مصطلحات موضوعية: Chemical Physics (physics.chem-ph), Physics - Chemical Physics, FOS: Physical sciences, General Physics and Astronomy, Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::823a14396065f9a841c7aa59218d407e
https://doi.org/10.1063/5.0135257

المؤلفون: Lyudmila V. Moskaleva, Edward F. Valeev, Yong Li, Chun-Xiang Wang, Zhi-Feng Li, Zhi-Jun Liu

المصدر: The Journal of Physical Chemistry A. 124:82-89

مصطلحات موضوعية: Lanthanide, 010304 chemical physics, Chemistry, Ab initio, chemistry.chemical_element, Terbium, Electronic structure, 010402 general chemistry, 01 natural sciences, Fluorescence spectroscopy, Oxalate, 0104 chemical sciences, chemistry.chemical_compound, 0103 physical sciences, Physical chemistry, Density functional theory, Emission spectrum, Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::30f75ef747c4082bd6746df1fa034cfa
https://doi.org/10.1021/acs.jpca.9b11089

المؤلفون: Qiming Sun, Tianyuan Zhang, Shichao Sun, Xiaosong Li, Hang Hu, Torin F. Stetina, Edward F. Valeev

المصدر: Journal of chemical theory and computation. 17(6)

مصطلحات موضوعية: Chemical Physics (physics.chem-ph), Physics, Spinor, 010304 chemical physics, Dirac (software), Hartree–Fock method, FOS: Physical sciences, Computational Physics (physics.comp-ph), 01 natural sciences, Computer Science Applications, symbols.namesake, Theoretical physics, Pauli exclusion principle, Physics - Chemical Physics, 0103 physical sciences, symbols, Physical and Theoretical Chemistry, Hamiltonian (quantum mechanics), Relativistic quantum chemistry, Spin (physics), Physics - Computational Physics, Quantum

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::50f04d243ecf9b43f4e7d211158e1a8c
https://pubmed.ncbi.nlm.nih.gov/34029469

المؤلفون: Cannada Lewis, Thomas Herault, Edward F. Valeev, Jack Dongarra, George Bosilca, Robert W. Harrison, Yves Robert

المساهمون: Innovative Computing Laboratory [Knoxville] (ICL), The University of Tennessee [Knoxville], Optimisation des ressources : modèles, algorithmes et ordonnancement (ROMA), Inria Grenoble - Rhône-Alpes, Institut National de Recherche en Informatique et en Automatique (Inria)-Institut National de Recherche en Informatique et en Automatique (Inria)-Laboratoire de l'Informatique du Parallélisme (LIP), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut National de Recherche en Informatique et en Automatique (Inria)-Centre National de la Recherche Scientifique (CNRS)-École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS), Laboratoire de l'Informatique du Parallélisme (LIP), Université de Lyon-Université de Lyon-Institut National de Recherche en Informatique et en Automatique (Inria)-Centre National de la Recherche Scientifique (CNRS), Stony Brook University [SUNY] (SBU), State University of New York (SUNY), Sandia National Laboratories [Livermore], Sandia National Laboratories - Corporation, Virginia Tech [Blacksburg], University of Manchester [Manchester], École normale supérieure - Lyon (ENS Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut National de Recherche en Informatique et en Automatique (Inria)-Centre National de la Recherche Scientifique (CNRS)-École normale supérieure - Lyon (ENS Lyon)-Université Claude Bernard Lyon 1 (UCBL)

المصدر: IPDPS 2021-IEEE International Parallel and Distributed Processing Symposium
IPDPS 2021-IEEE International Parallel and Distributed Processing Symposium, May 2021, Portland, OR, United States. pp.1-10, ⟨10.1109/IPDPS49936.2021.00062⟩
IPDPS 2021-IEEE International Parallel and Distributed Processing Symposium, May 2021, Portland, OR, United States. pp.1-10
IPDPS
IPDPS, May 2021, Portland, OR, United States

مصطلحات موضوعية: Tensor contraction, PaRSEC, distributed memory, Rank (linear algebra), Computer science, tensor contraction, Tensor algebra, Supercomputer, Data structure, electronic structure, Computational science, Parallel programming model, blocksparse matrix multiplication, Distributed memory, [INFO]Computer Science [cs], multi-GPU nodes, Block (data storage)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::af1af70b05f9e2626e402a756d5c8def
https://inria.hal.science/hal-03508930

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

المؤلفون: Karl Pierce, Varun Rishi, Edward F. Valeev

المصدر: Journal of chemical theory and computation. 17(4)

مصطلحات موضوعية: Chemical Physics (physics.chem-ph), 010304 chemical physics, Basis (linear algebra), Rank (linear algebra), FOS: Physical sciences, 01 natural sciences, Computer Science Applications, Factorization, Robustness (computer science), Physics - Chemical Physics, 0103 physical sciences, Coulomb, Applied mathematics, Tensor, Physical and Theoretical Chemistry, Algebraic number, Energy (signal processing), Mathematics

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6954de4e7cb58b6de052c285e2096f4e
https://pubmed.ncbi.nlm.nih.gov/33780616

المؤلفون: George A. Hagedorn, Edward F. Valeev

المساهمون: The Pennsylvania State University CiteSeerX Archives

المصدر: http://www.math.vt.edu/people/hagedorn/RamanPaper4.pdf.

وصف الملف: application/pdf

Relation: http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.348.5266; http://www.math.vt.edu/people/hagedorn/RamanPaper4.pdf

الاتاحة: http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.348.5266
http://www.math.vt.edu/people/hagedorn/RamanPaper4.pdf

المؤلفون: Thomas Herault, Mohammad Mahdi Javanmard, George Bosilca, P. Nookala, Robert W. Harrison, Edward F. Valeev

المصدر: ESPM2@SC

مصطلحات موضوعية: Domain-specific language, Programming language, Software ecosystem, Programming paradigm, Dataflow programming, Graph (abstract data type), Graph theory, Programmer, computer.software_genre, computer, Task (project management)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::15f37f4ac6ba66e85b0d5dd905d87e6e
https://doi.org/10.1109/espm251964.2020.00011