Zobrazeno 1 - 10
of 17 253
pro vyhledávání: '"coupled-cluster theory"'
Autor:
Jiang, Andy1 (AUTHOR) ajiang10224@gmail.com, Glick, Zachary L.2 (AUTHOR), Poole, David2 (AUTHOR), Turney, Justin M.1 (AUTHOR) justin.turney@uga.edu, Sherrill, C. David2 (AUTHOR) sherrill@gatech.edu, Schaefer III, Henry F.1 (AUTHOR)
Publikováno v:
Journal of Chemical Physics. 8/28/2024, Vol. 161 Issue 8, p1-20. 20p.
Minimum energy conical intersections can be used to rationalize photochemical processes. In this Letter, we examine an algorithm to locate these structures that does not require the evaluation of nonadiabatic coupling vectors, showing that it minimiz
Externí odkaz:
http://arxiv.org/abs/2411.08207
We introduce a simple definition of the weight of any given Slater determinant in the coupled-cluster state, namely as the expectation value of the projection operator onto that determinant. The definition can be applied to any coupled-cluster formul
Externí odkaz:
http://arxiv.org/abs/2411.00690
Coupled cluster theory in the standard formulation is unable to correctly describe conical intersections among states of the same symmetry. This limitation has restricted the practical application of an otherwise highly accurate electronic structure
Externí odkaz:
http://arxiv.org/abs/2411.08751
In the molecular quantum chemistry community, coupled-cluster (CC) methods are well-recognized for their systematic convergence and reliability. The extension of the theory to extended systems has been comparably recent, so that developments and stud
Externí odkaz:
http://arxiv.org/abs/2410.22798
Vacancies in the L1 shell of atoms and molecules can decay non-radiatively via Coster-Kronig decay whereby the vacancy is filled by an electron from the L2,3 shell while a second electron is emitted into the ionization continuum. This process is akin
Externí odkaz:
http://arxiv.org/abs/2407.17644
Autor:
Ye, Hong-Zhou, Berkelbach, Timothy C.
Publikováno v:
J. Chem. Theory Comput. 2024, 20, 20, 8948--8959
We describe the implementation details of periodic local coupled-cluster theory with single and double excitations (CCSD) and perturbative triple excitations [CCSD(T)] using local natural orbitals (LNOs) and $k$-point symmetry. We discuss and compare
Externí odkaz:
http://arxiv.org/abs/2407.11258
We present our successful implementation of the quantum electrodynamics coupled-cluster method with single and double excitations (QED-CCSD) for electronic and bosonic amplitudes, covering both individual and mixed excitation processes within the Exa
Externí odkaz:
http://arxiv.org/abs/2409.06858
An efficient approach to calculate approximate pure-state and transition reduced density matrices in the framework of the multireference relativistic Fock-space coupled cluster (FS CC) theory is proposed. The method is based on the effective operator
Externí odkaz:
http://arxiv.org/abs/2408.12546
The formalism of real-time (RT) methods has been well-established during recent years, while no inclusion beyond the double excitation has been discussed. In this article, we introduce an implementation of real-time coupled cluster singles, doubles a
Externí odkaz:
http://arxiv.org/abs/2407.18947