Electronic structure simulations in the cloud computing environment.

Autor: Bylaska EJ; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Panyala A; Advanced Computing, Mathematics, and Data Division, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Bauman NP; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Peng B; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Pathak H; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Mejia-Rodriguez D; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Govind N; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Williams-Young DB; Applied Mathematics and Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA., Aprà E; Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352, USA., Bagusetty A; Argonne Leadership Computing Facility, Argonne National Laboratory, 9700 South Cass Avenue, Building 240, Argonne, Illinois 60439, USA., Mutlu E; Advanced Computing, Mathematics, and Data Division, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Jackson KA; Physics Department, Central Michigan University, Mt. Pleasant, Michigan 48859, USA., Baruah T; Department of Physics, University of Texas at El Paso, El Paso, Texas 79968, USA., Yamamoto Y; Department of Physics, University of Texas at El Paso, El Paso, Texas 79968, USA., Pederson MR; Department of Physics, University of Texas at El Paso, El Paso, Texas 79968, USA., Withanage KPK; Department of Physics, University of Texas at El Paso, El Paso, Texas 79968, USA., Pedroza-Montero JN; Department of Physics, University of Texas at El Paso, El Paso, Texas 79968, USA., Bilbrey JA; Artificial Intelligence and Data Analytics Division, Pacific Northwest National Laboratory, Richland, Washington 99352, USA., Choudhury S; Advanced Computing, Mathematics, and Data Division, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Firoz J; Advanced Computing, Mathematics, and Data Division, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Herman KM; Department of Chemistry, University of Washington, Seattle, Washington 98195, USA., Xantheas SS; Advanced Computing, Mathematics, and Data Division, Pacific Northwest National Laboratory, Richland, Washington 99354, USA.; Department of Chemistry, University of Washington, Seattle, Washington 98195, USA., Rigor P; Center for Cloud Computing, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Vila FD; Department of Physics, University of Washington, Seattle, Washington 98195, USA., Rehr JJ; Department of Physics, University of Washington, Seattle, Washington 98195, USA., Fung M; Microsoft Azure Quantum, Redmond, Washington 98052, USA., Grofe A; Microsoft Azure Quantum, Redmond, Washington 98052, USA., Johnston C; Microsoft Azure Quantum, Redmond, Washington 98052, USA., Baker N; Microsoft Azure Quantum, Redmond, Washington 98052, USA., Kaneko K; Microsoft Azure Quantum, Redmond, Washington 98052, USA., Liu H; Microsoft Azure Quantum, Redmond, Washington 98052, USA., Kowalski K; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, USA.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2024 Oct 21; Vol. 161 (15).

NWChem: Recent and Ongoing Developments.

Autor: Mejia-Rodriguez D; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Aprà E; Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Autschbach J; Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260-3000, United States., Bauman NP; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Bylaska EJ; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Govind N; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Hammond JR; Accelerated Computing, NVIDIA Helsinki Oy, Porkkalankatu 1, 00180 Helsinki, Finland., Kowalski K; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Kunitsa A; Zapata Computing, Inc., 100 Federal Street, Boston, Massachusetts 02110, United States., Panyala A; Advanced Computing, Mathematics, and Data Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Peng B; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Rehr JJ; Department of Physics, University of Washington, Seattle, Washington 98195, United States., Song H; Physics and Chemistry of Materials, Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Tretiak S; Physics and Chemistry of Materials, Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.; Center for Integrated Nanotechnologies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Valiev M; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Vila FD; Department of Physics, University of Washington, Seattle, Washington 98195, United States.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2023 Oct 24; Vol. 19 (20), pp. 7077-7096. Date of Electronic Publication: 2023 Jul 17.

Recent advances in modelling core-electron spectroscopy.

Autor: Rehr JJ; Department of Physics, University of Washington, Seattle, WA 98195-1560, USA. jjr@uw.edu., Prendergast D; The Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA. dgprendergast@lbl.gov., Lischner J; The Thomas Young Centre for Theory and Simulation of Materials, Department of Materials, Imperial College London, London SW7 2AZ, UK. j.lischner@imperial.ac.uk.

Publikováno v: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2023 Mar 15; Vol. 25 (11), pp. 7572-7573. Date of Electronic Publication: 2023 Mar 15.

Real-time equation-of-motion CC cumulant and CC Green's function simulations of photoemission spectra of water and water dimer.

Autor: Vila FD; Department of Physics, University of Washington, Seattle, Washington 98195, USA., Rehr JJ; Department of Physics, University of Washington, Seattle, Washington 98195, USA., Pathak H; Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Peng B; Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Panyala A; Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Mutlu E; Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Bauman NP; Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Kowalski K; Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99354, USA.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2022 Jul 28; Vol. 157 (4), pp. 044101.

Ab Initio Multiplet-Plus-Cumulant Approach for Correlation Effects in X-Ray Photoelectron Spectroscopy.

Autor: Kas JJ; Department of Physics, University of Washington, Seattle, Washington 98195-1560, USA., Rehr JJ; Department of Physics, University of Washington, Seattle, Washington 98195-1560, USA.; Department of Photon Science, SLAC National Accelerator Laboratory, Menlo Park, California 94025, USA., Devereaux TP; Department of Materials Science and Engineering, Stanford University, Stanford, California 94305, USA.; Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, Menlo Park, California 94025, USA.

Publikováno v: Physical review letters [Phys Rev Lett] 2022 May 27; Vol. 128 (21), pp. 216401.