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of 203
pro vyhledávání: '"Cassam‐Chenaï, P."'
Autor:
Johnson, Paul A., Moisset, Jean-David, Gratton, Marianne, Baril, Émile, Plourde, Marc-Antoine, Lefebvre, Mathis, Kerleaux, Marianne, Ayers, Paul W., Cassam-Chenaï, Patrick, De Baerdemacker, Stijn, Van Neck, Dimitri
Wavefunction forms based on products of electron pairs are usually constructed as closed-shell singlets, which is insufficient when the molecular state has a nonzero spin or when the chemistry is determined by $d$- or $f-$electrons. A set of two-elec
Externí odkaz:
http://arxiv.org/abs/2410.01761
Autor:
Cassam-Chenaï, Patrick
We conjecture that ``Antisymmetrized Geminal Power'' wave functions, and, in particular, those of extreme type in Coleman's terminology (i.e. with all geminal coefficients equal), can always be rewritten as antisymmetrized products of geminals orthog
Externí odkaz:
http://arxiv.org/abs/2309.12674
We present a new geminal product wave function ansatz where the geminals are not constrained to be strongly orthogonal nor to be of seniority zero. Instead, we introduce weaker orthogonality constraints between geminals which significantly lower the
Externí odkaz:
http://arxiv.org/abs/2209.00834
Autor:
Patrick Cassam-Chenaï
Publikováno v:
Open Communications in Nonlinear Mathematical Physics, Vol Volume 4 (2024)
We obtain conditions, which when fulfilled, permit to transform the coordinates of a dynamical system into pairs of canonical ones for some Hamiltonian system. These conditions, restricted to the class of coordinate transformations which act on each
Externí odkaz:
https://doaj.org/article/2809344fa08c46e9a7093847d1a4d39e
Autor:
Cassam-Chenaï, Patrick, Mátyus, Edit
Molecular structure is often considered as emerging from the decoherence effect of the environment. Electrons are part of the environment of the nuclei in a molecule. In this work, their contribution to the classical-like geometrical relationships of
Externí odkaz:
http://arxiv.org/abs/2011.10312
Autor:
Matyus, Edit, Cassam-Chenai, Patrick
The question of classicality is addressed in relation with the shape of the nuclear skeleton of molecular systems. As the most natural environment, the electrons of the molecule are considered as continuously monitoring agents for the nuclei. For thi
Externí odkaz:
http://arxiv.org/abs/2011.02810
The electronic absorption (EA), circular dichroism (ECD), and anisotropy spectra of the L-valine zwitterion and D-glyceraldehyde are calculated by time-dependent density functional theory (TDDFT) with the M06-2X and B3LYP functionals. It is found tha
Externí odkaz:
http://arxiv.org/abs/2004.02455
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While powerful techniques exist to accurately account for anharmonicity in vibrational molecular spectroscopy, they are computationally very expensive and cannot be routinely employed for large species and/or at non- zero vibrational temperatures. Mo
Externí odkaz:
http://arxiv.org/abs/1809.05669
Autor:
Cassam-Chenaï, Patrick
A new lower bound for the maximal length of a multivector is obtained. It is much closer to the best known upper bound than previously reported lower bound estimates. The maximal length appears to be unexpectedly large for $n$-vectors, with n>2, sinc
Externí odkaz:
http://arxiv.org/abs/1711.05619