Zobrazeno 1 - 6
of 6
pro vyhledávání: '"Valay Agarawal"'
Publikováno v:
The Journal of Physical Chemistry Letters. 13:7483-7489
The adsorption of simple gas molecules to metal oxide surfaces is a primary step in many heterogeneous catalysis applications. Quantum chemical modeling of these reactions is a challenge both in terms of cost and accuracy, and quantum-embedding metho
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1afd71ab48bd0fac33c2bf0c0baeef87
https://doi.org/10.1021/acs.jpclett.2c01915
https://doi.org/10.1021/acs.jpclett.2c01915
Publikováno v:
International Journal of Quantum Chemistry. 123
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e6a58206479ae29ea7f951d0823afa90
https://doi.org/10.1002/qua.27021
https://doi.org/10.1002/qua.27021
Autor:
Chayan Patra, Valay Agarawal, Dipanjali Halder, Anish Chakraborty, Dibyendu Mondal, Sonaldeep Halder, Rahul Maitra
The coupled cluster iteration scheme for determining the cluster amplitudes involves a set of nonlinearly coupled difference equations. In the space spanned by the amplitudes, the set of equations are analysed as a multivariate time-discrete map wher
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1e74a0cbd7dc9dadb07f89ccb3d5c470
http://arxiv.org/abs/2208.11490
http://arxiv.org/abs/2208.11490
The coupled cluster iteration scheme is analysed as a multivariate discrete-time map using nonlinear dynamics and synergetics. The nonlinearly coupled set of equations to determine the cluster amplitudes are driven by a fraction of the entire set of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fda22c8bc1617af63a62ae34d0f586a5
http://arxiv.org/abs/2106.05069
http://arxiv.org/abs/2106.05069
The dynamics associated with the time series of the iteration scheme of coupled cluster theory has been analysed. The phase space analysis indicates the presence of a few significant cluster amplitudes, mostly involving valence excitations, which dic
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https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b5f1429f6fdea8a21bff4a5502d16c4d
Publikováno v:
The Journal of Chemical Physics. 153:084113
In this paper, we have analysed the time series associated with the iterative scheme of a double similarity transformed Coupled Cluster theory. The coupled iterative scheme to solve the ground state Schr{\"o}dinger equation is cast as a multivariate
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https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b8eecbd9093c72cd24af69bbb394568d
https://doi.org/10.1063/5.0018383
https://doi.org/10.1063/5.0018383