Výsledky vyhledávání - "Eriksen, Janus Juul"

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Recent developments in the PySCF program package

Autor: Sun, Qiming, Zhang, Xing, Banerjee, Samragni, Bao, Peng, Barbry, Marc, Blunt, Nick S., Bogdanov, Nikolay A., Booth, George H., Chen, Jia, Cui, Zhi-Hao, Eriksen, Janus Juul, Gao, Yang, Guo, Sheng, Hermann, Jan, Hermes, Matthew R., Koh, Kevin, Koval, Peter, Lehtola, Susi, Li, Zhendong, Liu, Junzi, Mardirossian, Narbe, McClain, James D., Motta, Mario, Mussard, Bastien, Pham, Hung Q., Pulkin, Artem, Purwanto, Wirawan, Robinson, Paul J., Ronca, Enrico, Sayfutyarova, Elvira, Scheurer, Maximilian, Schurkus, Henry F., Smith, James E. T., Sun, Chong, Sun, Shi-Ning, Upadhyay, Shiv, Wagner, Lucas K., Wang, Xiao, White, Alec, Whitfield, James Daniel, Williamson, Mark J., Wouters, Sebastian, Yang, Jun, Yu, Jason M., Zhu, Tianyu, Berkelbach, Timothy C., Sharma, Sandeep, Sokolov, Alexander, Chan, Garnet Kin-Lic

Publikováno v: J. Chem. Phys. 153, 024109 (2020)

PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the development of new methodology and complex computational workflows. The present

Externí odkaz: http://arxiv.org/abs/2002.12531

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Efficient and portable acceleration of quantum chemical many-body methods in mixed floating point precision using OpenACC compiler directives

Autor: Eriksen, Janus Juul

Publikováno v: Mol. Phys., 115, 2086 (2017)

It is demonstrated how the non-proprietary OpenACC standard of compiler directives may be used to compactly and efficiently accelerate the rate-determining steps of two of the most routinely applied many-body methods of electronic structure theory, n

Externí odkaz: http://arxiv.org/abs/1609.08094

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Convergence of coupled cluster perturbation theory

Autor: Eriksen, Janus Juul, Kristensen, Kasper, Matthews, Devin A., Jørgensen, Poul, Olsen, Jeppe

Publikováno v: J. Chem. Phys., 145, 224104 (2016)

The convergence of a recently proposed coupled cluster (CC) family of perturbation series [Eriksen, J. J. et al., J. Chem. Phys. 140, 064108 (2014)], in which the energetic difference between two CC models - a low-level parent and a high-level target

Externí odkaz: http://arxiv.org/abs/1609.03945

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A view on coupled cluster perturbation theory using a bivariational Lagrangian formulation

Autor: Kristensen, Kasper, Eriksen, Janus Juul, Matthews, Devin A., Olsen, Jeppe, Jørgensen, Poul

Publikováno v: J. Chem. Phys. 144, 064103 (2016)

We consider two distinct coupled cluster (CC) perturbation series that both expand the difference between the energies of the CCSD (CC with single and double excitations) and CCSDT (CC with single, double, and triple excitations) models in orders of

Externí odkaz: http://arxiv.org/abs/1512.06552

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Assessment of the accuracy of coupled cluster perturbation theory for open-shell systems. I. Triples expansions

Autor: Eriksen, Janus Juul, Matthews, Devin A., Jørgensen, Poul, Gauss, Jürgen

Publikováno v: J. Chem. Phys. 144, 194102 (2016)

The accuracy at which total energies of open-shell atoms and organic radicals may be calculated is assessed for selected coupled cluster perturbative triples expansions, all of which augment the coupled cluster singles and doubles (CCSD) energy by a

Externí odkaz: http://arxiv.org/abs/1512.02846

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