Zobrazeno 1 - 10
of 1 287
pro vyhledávání: '"Slater determinant"'
Autor:
Steel, Duncan G., author
Publikováno v:
Introduction to Quantum Nanotechnology : A Problem Focused Approach, 2021, ill.
Externí odkaz:
https://doi.org/10.1093/oso/9780192895073.003.0012
Autor:
Autschbach, Jochen, author
Publikováno v:
Quantum Theory for Chemical Applications : From Basic Concepts to Advanced Topics, 2020, ill.
Externí odkaz:
https://doi.org/10.1093/oso/9780190920807.003.0007
Publikováno v:
Journal of Chemical Theory and Computation
An algorithm to perform stochastic generalized active space calculations, Stochastic-GAS, is presented, that uses the Slater determinant based FCIQMC algorithm as configuration interaction eigensolver. Stochastic-GAS allows the construction and stoch
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1030e0777edc73c2d98179a3bd46de25
https://doi.org/10.1021/acs.jctc.1c00936
https://doi.org/10.1021/acs.jctc.1c00936
Publikováno v:
Journal of Chemical Theory and Computation
Density matrix quantum Monte Carlo (DMQMC) is a recently-developed method for stochastically sampling the $N$-particle thermal density matrix to obtain exact-on-average energies for model and \emph{ab initio} systems. We report a systematic numerical
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::121f8ac837ea7bc098184855dd0010fd
https://doi.org/10.1021/acs.jctc.1c00078
https://doi.org/10.1021/acs.jctc.1c00078
Autor:
Alessandro Genoni, Giovanni Macetti
Publikováno v:
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2021, ⟨10.1021/acs.jctc.1c00388⟩
Journal of Chemical Theory and Computation, American Chemical Society, 2021, ⟨10.1021/acs.jctc.1c00388⟩
Quantum chemistry offers a large variety of methods to treat excited states. Many of them are based on a multireference wave function ansatz and are therefore characterized by an intrinsic complexity and high computational costs. To overcome these dr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fc4e98c33d3621be91c95e8361701656
https://doi.org/10.1021/acs.jctc.1c00388
https://doi.org/10.1021/acs.jctc.1c00388
Autor:
Stefan Behnle, Reinhold F. Fink
Publikováno v:
Journal of Chemical Theory and Computation. 17:3259-3266
We present a perturbation theory (PT) providing second-order energies that reproduce main group chemistry benchmark sets for reaction energies, barrier heights, and atomization energies with mean absolute deviations below 1 kcal mol-1. The PT is defi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d6610f52ebce22d97eaed6de6fd9030c
https://doi.org/10.1021/acs.jctc.1c00280
https://doi.org/10.1021/acs.jctc.1c00280
Autor:
Dmytro Volin, Paul M. Ryan
Publikováno v:
Communications in Mathematical Physics. 383:311-343
We propose a way to separate variables in a rational integrable $$\mathfrak {gl}(\mathsf {n})$$ spin chain with an arbitrary finite-dimensional irreducible representation at each site and with generic twisted periodic boundary conditions. Firstly, we
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3d35d68771dab7e23295e3579d5203ee
https://doi.org/10.1007/s00220-021-03990-7
https://doi.org/10.1007/s00220-021-03990-7
Autor:
Sergei Tretiak, Yu Zhang, Christian F. A. Negre, Susan M. Mniszewski, Petr M. Anisimov, Pavel A. Dub
Publikováno v:
Scientific Reports, Vol 11, Iss 1, Pp 1-13 (2021)
Scientific Reports
Scientific Reports
Quantum chemistry is interested in calculating ground and excited states of molecular systems by solving the electronic Schrödinger equation. The exact numerical solution of this equation, frequently represented as an eigenvalue problem, remains unf
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d485f9c615b8023cbaa18f9072f583e4
https://doaj.org/article/3dd9b6f2d0cb44f4a3ca79bf22e2b6fc
https://doaj.org/article/3dd9b6f2d0cb44f4a3ca79bf22e2b6fc
Publikováno v:
Communications in Mathematical Physics. 381:735-764
Pure quantum spin-s states can be represented by 2s points on the sphere, as shown by Majorana (Nuovo Cimento 9:43–50, 1932)—the description has proven particularly useful in the study of rotational symmetries of the states, and a host of other p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::67de04939ee51ebf0ef288e49847678d
https://doi.org/10.1007/s00220-020-03918-7
https://doi.org/10.1007/s00220-020-03918-7
Autor:
Frank Jensen, Philip Jakobsen
Publikováno v:
Jakobsen, P & Jensen, F 2021, ' Representing Exact Electron Densities by a Single Slater Determinant in Finite Basis Sets ', Journal of Chemical Theory and Computation, vol. 17, no. 1, pp. 269-276 . https://doi.org/10.1021/acs.jctc.0c01029
The premise for Kohn-Sham density functional theory is that the exact electron density can be generated by a set of orbitals in a single Slater determinant. While this is ensured in a complete basis set, it has been shown that it cannot hold in small
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::33d3d67e34e40988d19e3c9f5ec39742
https://doi.org/10.1021/acs.jctc.0c01029
https://doi.org/10.1021/acs.jctc.0c01029