Zobrazeno 1 - 6
of 6
pro vyhledávání: '"Dmitry Liakh"'
Autor:
Andreas Erbs Hillers-Bendtsen, Dmytro Bykov, Ashleigh Barnes, Dmitry Liakh, Hector H. Corzo, Jeppe Olsen, Poul Jørgensen, Kurt V. Mikkelsen
Publikováno v:
The Journal of Chemical Physics. 158:144111
We present here a massively parallel implementation of the recently developed CPS(D-3) excitation energy model that is based on cluster perturbation theory. The new algorithm extends the one developed in Baudin et al. [J. Chem. Phys., 150, 134110 (20
Autor:
Eugene F. Dumitrescu, Alexander McCaskey, Travis S. Humble, Mengsu Chen, Dmitry Liakh, Wu-chun Feng
Publikováno v:
SoftwareX, Vol 7, Iss, Pp 245-254 (2018)
Heterogeneous high-performance computing (HPC) systems offer novel architectures which accelerate specific workloads through judicious use of specialized coprocessors. A promising architectural approach for future scientific computations is provided
Publikováno v:
ICRC
Recent computations involving quantum processing units (QPUs)have demonstrated a series of challenges inherent to hybrid classical-quantum programming, compilation, execution, and verification and validation. Despite considerable progress, system-lev
Publikováno v:
Molecular Physics
Baudin, P, Bykov, D, Liakh, D, Ettenhuber, P & Kristensen, K 2017, ' A local framework for calculating coupled cluster singles and doubles excitation energies (LoFEx-CCSD) ', Molecular Physics, vol. 115, no. 17-18, pp. 2135-2144 . https://doi.org/10.1080/00268976.2017.1290836
Baudin, P, Bykov, D, Liakh, D, Ettenhuber, P & Kristensen, K 2017, ' A local framework for calculating coupled cluster singles and doubles excitation energies (LoFEx-CCSD) ', Molecular Physics, vol. 115, no. 17-18, pp. 2135-2144 . https://doi.org/10.1080/00268976.2017.1290836
The recently developed Local Framework for calculating Excitation energies (LoFEx) is extended to the coupled cluster singles and doubles (CCSD) model. In the new scheme, a standard CCSD excitation...
Autor:
Aaron Vose, Janus J. Eriksen, Yang Min Wang, Dmytro Bykov, Thomas Kjærgaard, Kasper Kristensen, Filip Pawłowski, Jeff Larkin, Dmitry Liakh, Poul Jørgensen, Pablo Baudin, Patrick Ettenhuber
Publikováno v:
Kjærgaard, T, Baudin, P, Bykov, D, Eriksen, J J, Ettenhuber, P, Kristensen, K, Larkin, J, Liakh, D, Pawlowski, F, Vose, A, Wang, Y M & Jørgensen, P 2017, ' Massively parallel and linear-scaling algorithm for second-order Møller–Plesset perturbation theory applied to the study of supramolecular wires ', Computer Physics Communications, vol. 212, pp. 152-160 . https://doi.org/10.1016/j.cpc.2016.11.002
Computer Physics Communications
Computer Physics Communications
We present a scalable cross-platform hybrid MPI/OpenMP/OpenACC implementation of the Divide–Expand–Consolidate (DEC) formalism with portable performance on heterogeneous HPC architectures. The Divide–Expand–Consolidate formalism is designed t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ad612451aa641b43f7a37ab750667952
https://pure.au.dk/portal/da/publications/massively-parallel-and-linearscaling-algorithm-for-secondorder-moellerplesset-perturbation-theory-applied-to-the-study-of-supramolecular-wires(750aa442-1d8a-4a65-9613-6e52a1a22776).html
https://pure.au.dk/portal/da/publications/massively-parallel-and-linearscaling-algorithm-for-secondorder-moellerplesset-perturbation-theory-applied-to-the-study-of-supramolecular-wires(750aa442-1d8a-4a65-9613-6e52a1a22776).html
Autor:
Jeppe Olsen, Filip Pawłowski, Poul Jørgensen, Dmytro Bykov, Dmitry Liakh, Kasper Kristensen, Pablo Baudin
Publikováno v:
Baudin, P, Pawłowski, F, Bykov, D, Liakh, D, Kristensen, K, Olsen, J & Jørgensen, P 2019, ' Cluster perturbation theory : III. Perturbation series for coupled cluster singles and doubles excitation energies ', Journal of Chemical Physics, vol. 150, no. 13, 134110 . https://doi.org/10.1063/1.5046935
The cluster perturbation series, CPS(D), for coupled cluster singles and doubles excitation energies is considered. It is demonstrated that the second-order model CPS(D-2) is identical to the configuration interaction singles with perturbative double
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4b55fa8788cea2ff74ad7c9bf440b686
https://infoscience.epfl.ch/record/267098
https://infoscience.epfl.ch/record/267098