Zobrazeno 1 - 10
of 17
pro vyhledávání: '"Pablo Baudin"'
Publikováno v:
Journal of Computational Chemistry. 43:577-582
Publikováno v:
The Journal of chemical physics. 156(3)
A multiple time step (MTS) algorithm for trajectory surface hopping molecular dynamics has been developed, implemented, and tested. The MTS scheme is an extension of the ab initio implementation for Born-Oppenheimer molecular dynamics presented in th
Autor:
Ariadni, Boziki, Pablo, Baudin, Elisa, Liberatore, Negar, Ashari Astani, Ursula, Rothlisberger
Publikováno v:
Journal of computational chemistry. 43(8)
Transient absorption spectra (TAS) of lead halide perovskites can provide important insights into the nature of the photoexcited state dynamics of this prototypical class of materials. Here, we perform ground and excited state molecular dynamics (MD)
Autor:
Roethlisberger Ursula, Pablo Baudin
A multiple time step (MTS) algorithm for trajectory surface hopping molecular dynamics has been developed, implemented, and tested. The MTS scheme is an extension of the ab initio implementation for Born{Oppenheimer molecular dynamics presented in [J
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::30912496321726def247fcf56f85facf
https://doi.org/10.33774/chemrxiv-2021-xk8z4
https://doi.org/10.33774/chemrxiv-2021-xk8z4
Autor:
Kasper Kristensen, Pablo Baudin
Publikováno v:
Baudin, P & Kristensen, K 2017, ' Correlated natural transition orbital framework for low-scaling excitation energy calculations (CorNFLEx) ', Journal of Chemical Physics, vol. 146, no. 21, 214114 . https://doi.org/10.1063/1.4984820
We present a new framework for calculating coupled cluster (CC) excitation energies at a reduced computational cost. It relies on correlated natural transition orbitals (NTOs), denoted CIS(D′)-NTOs, which are obtained by diagonalizing generalized h
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dbb212f6fdae5d6e80d340586792dd92
https://pure.au.dk/portal/da/publications/correlated-natural-transition-orbital-framework-for-lowscaling-excitation-energy-calculations-cornflex(41f99459-f177-48bb-b30e-2191349fdf46).html
https://pure.au.dk/portal/da/publications/correlated-natural-transition-orbital-framework-for-lowscaling-excitation-energy-calculations-cornflex(41f99459-f177-48bb-b30e-2191349fdf46).html
Publikováno v:
Kjærgaard, T, Baudin, P, Bykov, D, Kristensen, K & Jørgensen, P 2017, ' The divide–expand–consolidate coupled cluster scheme ', Wiley Interdisciplinary Reviews: Computational Molecular Science . https://doi.org/10.1002/wcms.1319
The Divide-Expand-Consolidate (DEC) scheme is a linear-scaling and massively parallel framework for high accuracy coupled cluster (CC) calculations on large molecular systems. It is designed as a black-box method, which ensures error control in the c
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:
Pablo Baudin, Kasper Kristensen
Publikováno v:
Baudin, P & Kristensen, K 2016, ' LoFEx — A local framework for calculating excitation energies: Illustrations using RI-CC2 linear response theory ', Journal of Chemical Physics, vol. 144, no. 22, 224106 . https://doi.org/10.1063/1.4953360
We present a local framework for the calculation of coupled cluster excitation energies of large molecules (LoFEx). The method utilizes time-dependent Hartree-Fock information about the transitions of interest through the concept of natural transitio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1893a7112549ab54bde029369800c7cc
https://pure.au.dk/ws/files/114504534/ERC19.pdf
https://pure.au.dk/ws/files/114504534/ERC19.pdf