المؤلفون: Aprà, E., Bylaska, E. J., de Jong, W. A., Govind, N., Kowalski, K., Straatsma, T. P., Valiev, M., van Dam, H. J. J., Alexeev, Y., Anchell, J., Anisimov, V., Aquino, F. W., Atta-Fynn, R., Autschbach, J., Bauman, N. P., Becca, J. C., Bernholdt, D. E., Bhaskaran-Nair, K., Bogatko, S., Borowski, P., Boschen, J., Brabec, J., Bruner, A., Cauët, E., Chen, Y., Chuev, G. N., Cramer, C. J., Daily, J., Deegan, M. J. O., Dunning Jr., T. H., Dupuis, M., Dyall, K. G., Fann, G. I., Fischer, S. A., Fonari, A., Früuchtl, H., Gagliardi, L., Garza, J., Gawande, N., Ghosh, S., Glaesemann, K., Götz, A. W., Hammond, J., Helms, V., Hermes, E. D., Hirao, K., Hirata, S., Jacquelin, M., Jensen, L., Johnson, B. G., Jónsson, H., Kendall, R. A., Klemm, M., Kobayashi, R., Konkov, V., Krishnamoorthy, S., Krishnan, M., Lin, Z., Lins, R. D., Littlefield, R. J., Logsdail, A. J., Lopata, K., Ma, W., Marenich, A. V., del Campo, J. Martin, Mejia-Rodriguez, D., Moore, J. E., Mullin, J. M., Nakajima, T., Nascimento, D. R., Nichols, J. A., Nichols, P. J., Nieplocha, J., de la Roza, A. Otero, Palmer, B., Panyala, A., Pirojsirikul, T., Peng, B., Peverati, R., Pittner, J., Pollack, L., Richard, R. M., Sadayappan, P., Schatz, G. C., Shelton, W. A., Silverstein, D. W., Smith, D. M. A., Soares, T. A., Song, D., Swart, M., Taylor, H. L., Thomas, G. S., Tipparaju, V., Truhlar, D. G., Tsemekhman, K., Van Voorhis, T., Vázquez-Mayagoitia, Á., Verma, P., Villa, O., Vishnu, A., Vogiatzis, K. D., Wang, D., Weare, J. H., Williamson, M. J., Windus, T. L., Woliński, K., Wong, A. T., Wu, Q., Yang, C., Yu, Q., Zacharias, M., Zhang, Z., Zhao, Y., Harrison, R. J.

المصدر: J. Chem. Phys., 152, 184102 (2020)

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

الوصول الحر: http://arxiv.org/abs/2004.12023Test

المؤلفون: Gavini V., Baroni S., Blum V., Bowler D. R., Buccheri A., Chelikowsky J. R., Das S., Dawson W., Delugas P., Dogan M., Draxl C., Galli G., Genovese L., Giannozzi P., Giantomassi M., Gonze X., Govoni M., Gygi F., Gulans A., Herbert J. M., Kokott S., Kuhne T. D., Liou K. -H., Miyazaki T., Motamarri P., Nakata A., Pask J. E., Plessl C., Ratcliff L. E., Richard R. M., Rossi M., Schade R., Scheffler M., Schutt O., Suryanarayana P., Torrent M., Truflandier L., Windus T. L., Xu Q., Yu V. W., Perez D.

المساهمون: Gavini, V., Baroni, S., Blum, V., Bowler, D. R., Buccheri, A., Chelikowsky, J. R., Das, S., Dawson, W., Delugas, P., Dogan, M., Draxl, C., Galli, G., Genovese, L., Giannozzi, P., Giantomassi, M., Gonze, X., Govoni, M., Gygi, F., Gulans, A., Herbert, J. M., Kokott, S., Kuhne, T. D., Liou, K. -H., Miyazaki, T., Motamarri, P., Nakata, A., Pask, J. E., Plessl, C., Ratcliff, L. E., Richard, R. M., Rossi, M., Schade, R., Scheffler, M., Schutt, O., Suryanarayana, P., Torrent, M., Truflandier, L., Windus, T. L., Xu, Q., Yu, V. W., Perez, D.

مصطلحات موضوعية: electronic structure calculation, materials science, modeling and simulation

العلاقة: volume:31; issue:6; firstpage:063301; journal:MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING; https://hdl.handle.net/11390/1256724Test; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85167870692

الإتاحة: https://doi.org/10.1088/1361-651X/acdf06Test
https://hdl.handle.net/11390/1256724Test

المؤلفون: Aprà, E., Bylaska, E. J., de Jong, W. A., Govind, N., Kowalski, K., Straatsma, T. P., Valiev, M., van Dam, H. J. J., Alexeev, Y., Anchell, J., Anisimov, V., Aquino, F. W., Atta-Fynn, R., Autschbach, J., Bauman, N. P., Becca, J. C., Bernholdt, D. E., Bhaskaran-Nair, K., Bogatko, S., Borowski, P., Boschen, J., Brabec, J., Bruner, A., Cauët, E., Chen, Y., Chuev, G. N., Cramer, C. J., Daily, J., Deegan, M. J. O., Dunning, T. H., Dupuis, M., Dyall, K. G., Fann, G. I., Fischer, S. A., Fonari, A., Früchtl, H., Gagliardi, L., Garza, J., Gawande, N., Ghosh, S., Glaesemann, K., Götz, A. W., Hammond, J., Helms, V., Hermes, E. D., Hirao, K., Hirata, S., Jacquelin, M., Jensen, L., Johnson, B. G., Jónsson, H., Kendall, R. A., Klemm, M., Kobayashi, R., Konkov, V., Krishnamoorthy, S., Krishnan, M., Lin, Z., Lins, R. D., Littlefield, R. J., Logsdail, A. J., Lopata, K., Ma, W., Marenich, A. V., Martin del Campo, J., Mejia-Rodriguez, D., Moore, J. E., Mullin, J. M., Nakajima, T., Nascimento, D. R., Nichols, J. A., Nichols, P. J., Nieplocha, J., Otero-de-la-Roza, A., Palmer, B., Panyala, A., Pirojsirikul, T., Peng, B., Peverati, R., Pittner, J., Pollack, L., Richard, R. M., Sadayappan, P., Schatz, G. C., Shelton, W. A., Silverstein, D. W., Smith, D. M. A., Soares, T. A., Song, D., Swart, M., Taylor, H. L., Thomas, G. S., Tipparaju, V., Truhlar, D. G., Tsemekhman, K., Van Voorhis, T., Vázquez-Mayagoitia, Á., Verma, P., Villa, O., Vishnu, A., Vogiatzis, K. D., Wang, D., Weare, J. H., Williamson, M. J., Windus, T. L., Woliński, K., Wong, A. T., Wu, Q., Yang, C., Yu, Q., Zacharias, M., Zhang, Z., Zhao, Y., Harrison, R. J.

المساهمون: University of St Andrews. School of Chemistry, University of St Andrews. EaSTCHEM

مصطلحات موضوعية: QD Chemistry, NDAS, QD

وصف الملف: application/pdf

العلاقة: Journal of Chemical Physics; 268276008; 4abfe4c5-f078-47e2-abdc-7b2eea7a45d9; 85084785862; 000533417100002; Aprà , E , Bylaska , E J , de Jong , W A , Govind , N , Kowalski , K , Straatsma , T P , Valiev , M , van Dam , H J J , Alexeev , Y , Anchell , J , Anisimov , V , Aquino , F W , Atta-Fynn , R , Autschbach , J , Bauman , N P , Becca , J C , Bernholdt , D E , Bhaskaran-Nair , K , Bogatko , S , Borowski , P , Boschen , J , Brabec , J , Bruner , A , Cauët , E , Chen , Y , Chuev , G N , Cramer , C J , Daily , J , Deegan , M J O , Dunning , T H , Dupuis , M , Dyall , K G , Fann , G I , Fischer , S A , Fonari , A , Früchtl , H , Gagliardi , L , Garza , J , Gawande , N , Ghosh , S , Glaesemann , K , Götz , A W , Hammond , J , Helms , V , Hermes , E D , Hirao , K , Hirata , S , Jacquelin , M , Jensen , L , Johnson , B G , Jónsson , H , Kendall , R A , Klemm , M , Kobayashi , R , Konkov , V , Krishnamoorthy , S , Krishnan , M , Lin , Z , Lins , R D , Littlefield , R J , Logsdail , A J , Lopata , K , Ma , W , Marenich , A V , Martin del Campo , J , Mejia-Rodriguez , D , Moore , J E , Mullin , J M , Nakajima , T , Nascimento , D R , Nichols , J A , Nichols , P J , Nieplocha , J , Otero-de-la-Roza , A , Palmer , B , Panyala , A , Pirojsirikul , T , Peng , B , Peverati , R , Pittner , J , Pollack , L , Richard , R M , Sadayappan , P , Schatz , G C , Shelton , W A , Silverstein , D W , Smith , D M A , Soares , T A , Song , D , Swart , M , Taylor , H L , Thomas , G S , Tipparaju , V , Truhlar , D G , Tsemekhman , K , Van Voorhis , T , Vázquez-Mayagoitia , Á , Verma , P , Villa , O , Vishnu , A , Vogiatzis , K D , Wang , D , Weare , J H , Williamson , M J , Windus , T L , Woliński , K , Wong , A T , Wu , Q , Yang , C , Yu , Q , Zacharias , M , Zhang , Z , Zhao , Y & Harrison , R J 2020 , ' NWChem : past, present, and future ' , Journal of Chemical Physics , vol. 152 , no. 18 , 184102 . https://doi.org/10.1063/5.0004997Test; RIS: urn:D1B84C8551B41C3E6ACEEC5B0F6769FE; ORCID: /0000-0001-6647-4266/work/75248553; https://hdl.handle.net/10023/23151Test

الإتاحة: https://doi.org/10.1063/5.0004997Test
https://hdl.handle.net/10023/23151Test

المؤلفون: Aprà, E., Bylaska, E. J., de Jong, W. A., Govind, N., Kowalski, K., Straatsma, T. P., Valiev, M., van Dam, H. J.J., Alexeev, Y., Anchell, J., Anisimov, V., Aquino, F. W., Atta-Fynn, R., Autschbach, J., Bauman, N. P., Becca, J. C., Bernholdt, D. E., Bhaskaran-Nair, K., Bogatko, S., Borowski, P., Boschen, J., Brabec, J., Bruner, A., Cauët, E., Chen, Y., Chuev, G. N., Cramer, C. J., Daily, J., Deegan, M. J.O., Dunning, T. H., Dupuis, M., Dyall, K. G., Fann, G. I., Fischer, S. A., Fonari, A., Früchtl, H., Gagliardi, L., Garza, J., Gawande, N., Ghosh, S., Glaesemann, K., Götz, A. W., Hammond, J., Helms, V., Hermes, E. D., Hirao, K., Hirata, S., Jacquelin, M., Jensen, L., Johnson, B. G., Jónsson, H., Kendall, R. A., Klemm, M., Kobayashi, R., Konkov, V., Krishnamoorthy, S., Krishnan, M., Lin, Z., Lins, R. D., Littlefield, R. J., Logsdail, A. J., Lopata, K., Ma, W., Marenich, A. V., Martin Del Campo, J., Mejia-Rodriguez, D., Moore, J. E., Mullin, J. M., Nakajima, T., Nascimento, D. R., Nichols, J. A., Nichols, P. J., Nieplocha, J., Otero-de-la-Roza, A., Palmer, B., Panyala, A., Pirojsirikul, T., Peng, B., Peverati, R., Pittner, J., Pollack, L., Sadayappan, P., Schatz, G. C., Shelton, W. A., Silverstein, D. W., Smith, D. M.A., Soares, T. A., Song, D., Swart, M., Taylor, H. L., Thomas, G. S., Tipparaju, V., Truhlar, D. G., Tsemekhman, K., Van Voorhis, T., Vázquez-Mayagoitia, Verma, P., Villa, O., Vishnu, A., Vogiatzis, K. D., Wang, Dunyou, Weare, J. H., Williamson, M. J., Windus, T. L., Woliński, K., Wong, A. T., Wu, Q., Yang, C., Yu, Q., Zacharias, M., Zhang, Zhiyong, Zhao, Yan, Harrison, R. J.

المساهمون: Pacific Northwest National Laboratory, Lawrence Berkeley National Laboratory, Oak Ridge National Laboratory, Brookhaven National Laboratory, Argonne National Laboratory, Intel, University of Texas at Arlington, The State University of New York at Buffalo, Pennsylvania State University, Washington University St. Louis, Maria Curie-Sklodowska University, Iowa State University, Czech Academy of Sciences, University of Tennessee System, Université Libre de Bruxelles, Facebook Inc, Russian Academy of Sciences, University of Minnesota Twin Cities, Jodrell Bank Observatory, University of Washington, Dirac Solutions, Naval Research Laboratory, Georgia Institute of Technology, University of St Andrews, Universidad Autónoma Metropolitana, University of California San Diego, Saarland University, Sandia National Laboratories, RIKEN, University of Illinois at Urbana-Champaign, Multiscale Statistical and Quantum Physics, Australian National University, Florida Institute of Technology, University of Science and Technology of China, Fundação Oswaldo Cruz, Zerene Systems LLC, Cardiff University, Louisiana State University, CAS - Institute of Software, Universidad Nacional Autónoma de México, University of Florida, Los Alamos National Laboratory, University of Oviedo, Prince of Songkla University, University of Utah, Northwestern University, Universal Display Corporation, Universidade Federal de Pernambuco, ICREA, Cray Inc, Massachusetts Institute of Technology, 1QBit, Nvidia, University of Tennessee, Knoxville, Shandong Normal University, University of Cambridge, Advanced Micro Devices, Technische Universität München, Stanford University, Wuhan University of Technology, Stony Brook University, Department of Applied Physics, Aalto-yliopisto, Aalto University

وصف الملف: application/pdf

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=od_______661::7fc313527f8047e40c50975776ce5722Test
https://aaltodoc.aalto.fi/handle/123456789/107419Test

المؤلفون: Windus, T L, Kathmann, S M, Crosby, L D

المصدر: Journal of Physics: Conference Series ; volume 125, page 012017 ; ISSN 1742-6596

الإتاحة: https://doi.org/10.1088/1742-6596/125/1/012017Test

المؤلفون: Janssen, C L, Kenny, J P, Nielsen, I M B, Krishnan, M, Gurumoorthi, V, Valeev, E F, Windus, T L

المصدر: Journal of Physics: Conference Series ; volume 46, page 220-228 ; ISSN 1742-6588 1742-6596

الإتاحة: https://doi.org/10.1088/1742-6596/46/1/031Test
http://stacks.iop.org/1742-6596/46/i=1/a=031/pdfTest

المؤلفون: Aprà, E., Bylaska, E. J., de Jong, W. A., Govind, N., Kowalski, K., Straatsma, T. P., Valiev, M., van Dam, H. J., Alexeev, Y., Anchell, J., Anisimov, V., Aquino, F. W., Atta-Fynn, R., Autschbach, J., Bauman, N. P., Becca, J. C., Bernholdt, D. E., Bhaskaran-Nair, K., Bogatko, S., Borowski, P., Boschen, J., Brabec, J., Bruner, A., Cauët, E., Chen, Y., Chuev, G. N., Cramer, C. J., Daily, J., Deegan, M. O., Dunning, T. H., Dupuis, M., Dyall, K. G., Fann, G. I., Fischer, S. A., Fonari, A., Früchtl, H., Gagliardi, L., Garza, J., Gawande, N., Ghosh, S., Glaesemann, K., Götz, A. W., Hammond, J., Helms, V., Hermes, E. D., Hirao, K., Hirata, S., Jacquelin, M., Jensen, L., Johnson, B. G., Jónsson, H., Kendall, R. A., Klemm, M., Kobayashi, R., Konkov, V., Krishnamoorthy, S., Krishnan, M., Lin, Z., Lins, R. D., Littlefield, R. J., Logsdail, A. J., Lopata, K., Ma, W., Marenich, A. V., Martin del Campo, J., Mejia-Rodriguez, D., Moore, J. E., Mullin, J. M., Nakajima, T., Nascimento, D. R., Nichols, J. A., Nichols, P. J., Nieplocha, J., Otero-de-la-Roza, A., Palmer, B., Panyala, A., Pirojsirikul, T., Peng, B., Peverati, R., Pittner, J., Pollack, L., Richard, R. M., Sadayappan, P., Schatz, G. C., Shelton, W. A., Silverstein, D. W., Smith, D. A., Soares, T. A., Song, D., Swart, M., Taylor, H. L., Thomas, G. S., Tipparaju, V., Truhlar, D. G., Tsemekhman, K., Van Voorhis, T., Vázquez-Mayagoitia, Á., Verma, P., Villa, O., Vishnu, A., Vogiatzis, K. D., Wang, D., Weare, J. H., Williamson, M. J., Windus, T. L., Woliński, K., Wong, A. T., Wu, Q., Yang, C., Yu, Q., Zacharias, M., Zhang, Z., Zhao, Y., Harrison, R. J.

وصف الملف: application/pdf

العلاقة: http://www.osti.gov/servlets/purl/1697992Test; https://www.osti.gov/biblio/1697992Test; https://doi.org/10.1063/5.0004997Test

الإتاحة: https://doi.org/10.1063/5.0004997Test
http://www.osti.gov/servlets/purl/1697992Test
https://www.osti.gov/biblio/1697992Test

المؤلفون: Bernholdt, D E, Allan, B A, Armstrong, R, Bertrand, F, Chiu, K, Dahlgren, T L, Damevski, K, Elwasif, W R, Epperly, T W, Govindaraju, M, Katz, D S, Kohl, J A, Krishnan, M, Kumfert, G, Larson, J W, Lefantzi, S, Lewis, M J, Malony, A D, McInnes, L C, Nieplocha, J, Norris, B, Parker, S G, Ray, J, Shende, S, Windus, T L, Zhou, S

مصطلحات موضوعية: 99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE, ARCHITECTURE, CHEMISTRY, CLIMATES, COMBUSTION, DESIGN, PERFORMANCE, SIMULATION

وصف الملف: application/pdf

العلاقة: http://www.osti.gov/servlets/purl/897979Test; https://www.osti.gov/biblio/897979Test

الإتاحة: http://www.osti.gov/servlets/purl/897979Test
https://www.osti.gov/biblio/897979Test

المؤلفون: Agarwal, P. K., Alexander, R. A., Apra, E., Balay, S., Bland, A. S., Colgan, J., D'Azevedo, E. F., Dongarra, J. J., Dunigan Jr., T. H., Fahey, M. R., Fahey, R. A., Geist, A., Gordon, M., Harrison, R. J., Kaushik, D., Krishnakumar, M., Luszczek, P., Mezzacappa, A., Nichols, J. A., Nieplocha, J., Oliker, L., Packwood, T., Pindzola, M. S., Schulthess, T. C., Vetter, J. S., White III, J. B., Windus, T. L., Worley, P. H., Zacharia, T.

المساهمون: USDOE Director. Office of Science. Office of Advanced Scientific Computing Research, Oak Ridge National Laboratory Contract DE-AC05-00OR22725 (United States)

المصدر: 46th Cray User Group Conference, Knoxville, TN (US), 05/17/2004--05/24/2004

مصطلحات موضوعية: Vectors, Photons, 71 Classical And Quantum Mechanics, General Physics, Supercomputers, Biology, Kernels, Transport, Ornl, 42 Engineering, Simulators, Superconductors, Architecture, Climates, 72 Physics Of Elementary Particles And Fields, Astrophysics, Simulation, Evaluation, Performance

وصف الملف: vp.; Text

العلاقة: rep-no: LBNL--55302; grantno: AC03-76SF00098; osti: 831113; https://digital.library.unt.edu/ark:/67531/metadc779208Test/; ark: ark:/67531/metadc779208

الإتاحة: https://digital.library.unt.edu/ark:/67531/metadc779208Test/

المؤلفون: Bernholdt, D. E., Allan, B. A., Armstrong, R., Bertrand, F., Chiu, K., Dahlgren, T. L., Damevski, K., Elwasif, W. R., Epperly, T. W., Govindaraju, M., Katz, D. S., Kohl, J. A., Krishnan, M., Kumfert, G., Larson, J. W., Lefantzi, S., Lewis, M. J., Malony, A. D., McInnes, L. C., Nieplocha, J., Norris, B., Parker, S. G., Ray, J., Shende, S., Windus, T. L., Zhou, S.

المساهمون: United States. Department of Energy.

المصدر: Journal Name: International Journal of High-Performance Computing Applications, vol. 20, no. 2, July 3, 2006, pp. 163--202

مصطلحات موضوعية: Combustion, 99 General And Miscellaneous//Mathematics, Computing, And Information Science, Simulation, Architecture, Climates, Chemistry, Performance, Design

وصف الملف: PDF-file: 77 pages; size: 0.7 Mbytes; Text

العلاقة: rep-no: UCRL-JRNL-208635; grantno: W-7405-ENG-48; osti: 897979; https://digital.library.unt.edu/ark:/67531/metadc889772Test/; ark: ark:/67531/metadc889772

الإتاحة: https://digital.library.unt.edu/ark:/67531/metadc889772Test/