Zobrazeno 1 - 10
of 47 823
pro vyhledávání: '"Geminal"'
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
We present an overview of the mathematical structure of geminal theory within the seniority formalism and bi-variational principle. Named after the constellation, geminal wavefunctions provide the mean-field like representation of paired-electron wav
Externí odkaz:
http://arxiv.org/abs/2408.06842
Autor:
Wei, Rong1 (AUTHOR) weir@cnpc.com.cn, Wang, Yuan1 (AUTHOR) 202232655@stumail.nwu.edu.cn, Zhang, Juantao1 (AUTHOR) wangyuan008@cnpc.com.cn, Wu, Chunsheng2 (AUTHOR) wucs01_cq@petrochina.com.cn, Zhang, Zhenhua1 (AUTHOR), Zhang, Duo3 (AUTHOR) duo.zhang@gxust.edu.cn
Publikováno v:
Molecules. Jul2024, Vol. 29 Issue 14, p3281. 10p.
Akademický článek
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Autor:
Wang, Sha1 (AUTHOR), Long, Linhong2 (AUTHOR), Zhang, Xiaoyu1 (AUTHOR), Ling, Liang1 (AUTHOR), Chen, Hui2 (AUTHOR) chenh@iccas.ac.cn, Zeng, Xiaoming1 (AUTHOR) zengxiaoming@scu.edu.cn
Publikováno v:
Angewandte Chemie. 10/26/2023, Vol. 135 Issue 44, p1-8. 8p.
Publikováno v:
J. Chem. Theory Comput. 2024
Diffusion Monte Carlo (DMC) is an exact technique to project out the ground state (GS) of a Hamiltonian. Since the GS is always bosonic, in fermionic systems the projection needs to be carried out while imposing anti-symmetric constraints, which is a
Externí odkaz:
http://arxiv.org/abs/2402.01458
Autor:
Cassam-Chenaï, Patrick1 (AUTHOR) cassam@unice.fr
Publikováno v:
Journal of Mathematical Chemistry. Jan2024, Vol. 62 Issue 1, p222-227. 6p.
Autor:
Gaikwad, Pratiksha B., Kim, Taewon D., Richer, M., Lokhande, Rugwed A., Sánchez-Díaz, Gabriela, Limacher, Peter A., Ayers, Paul W., Miranda-Quintana, Ramón Alain
Electron pairs have an illustrious history in chemistry, from powerful concepts to understanding structural stability and reactive changes, to the promise of serving as building blocks of quantitative descriptions of the electronic structure of compl
Externí odkaz:
http://arxiv.org/abs/2310.01764
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
Akademický článek
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