Zobrazeno 1 - 10
of 1 040
pro vyhledávání: '"Ayers, Paul. W"'
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:
Yang, Weitao, Ayers, Paul W.
We extend ground-state density-functional theory to excited states and provide the theoretical formulation for the widely used $\Delta SCF$ method for calculating excited-state energies and densities. As the electron density alone is insufficient to
Externí odkaz:
http://arxiv.org/abs/2403.04604
Autor:
Miranda-Quintana, Ramón Alain, Kim, Taewon D., Lokhande, Rugwed A., Richer, M., Sánchez-Díaz, Gabriela, Gaikwad, Pratiksha B., Ayers, Paul W.
We propose a new Perturbation Theory framework that can be used to help with the projective solution of the Schr\"odinger equation for arbitrary wavefunctions. This Flexible Ansatz for N-body Perturbation Theory (FANPT) is based on our previously pro
Externí odkaz:
http://arxiv.org/abs/2310.03096
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
We provide an inductive proof of Borchardt's theorem for calculating the permanent of a Cauchy matrix via the determinants of auxiliary matrices. This result has implications for antisymmetric products of interacting geminals (APIG), and suggests tha
Externí odkaz:
http://arxiv.org/abs/2309.05886
Autor:
Chuiko, Valerii, Ayers, Paul W.
Direct approaches to the quantum many-body problem suffer from the so-called "curse of dimensionality": the number of parameters needed to fully specify the exact wavefunction grows exponentially with increasing system size. This motivates the develo
Externí odkaz:
http://arxiv.org/abs/2304.10484
Publikováno v:
Journal of Chemical Physics; 11/21/2024, Vol. 161 Issue 19, p1-11, 11p
Autor:
Chuiko, Valerii, Ayers, Paul W.
Publikováno v:
Journal of Chemical Physics; 11/7/2024, Vol. 161 Issue 17, p1-8, 8p
Autor:
Johnson, Paul A., Ayers, Paul W., De Baerdemacker, Stijn, Limacher, Peter A., Van Neck, Dimitri
We develop a bivariational principle for an antisymmetric product of nonorthogonal geminals. Special cases reduce to the antisymmetric product of strongly-orthogonal geminals (APSG), the generalized valence bond-perfect pairing (GVB-PP), and the anti
Externí odkaz:
http://arxiv.org/abs/2203.02624
Autor:
Richer, Michelle, Sánchez-Díaz, Gabriela, Martínez-González, Marco, Chuiko, Valerii, Kim, Taewon David, Tehrani, Alireza, Wang, Shuoyang, Gaikwad, Pratiksha B., de Moura, Carlos E. V., Masschelein, Cassandra, Miranda-Quintana, Ramón Alain, Gerolin, Augusto, Heidar-Zadeh, Farnaz, Ayers, Paul W.
Publikováno v:
Journal of Chemical Physics; 10/7/2024, Vol. 161 Issue 13, p1-9, 9p