Zobrazeno 1 - 10 of 426 pro vyhledávání: '"Ortiz, J V"'
1
Report
Numerical Analysis of the Complete Active-Space Extended Koopmans's Theorem
Autor: Hemmati, Reza, Mostafanejad, Mohammad, Ortiz, J. V.
We investigate the numerical accuracy of the extended Koopmans's theorem (EKT) in reproducing the full configuration interaction (FCI) and complete active-space configuration interaction (CAS-CI) ionization energies (IEs) of atomic and molecular syst
Externí odkaz: http://arxiv.org/abs/2406.19211
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2
Report
Nonconvergence of the Feynman-Dyson diagrammatic perturbation expansion of propagators
Autor: Hirata, So, Grabowski, Ireneusz, Ortiz, J. V., Bartlett, Rodney J.
Using a general-order ab initio many-body Green's function method, we numerically illustrate several pathological behaviors of the Feynman-Dyson diagrammatic perturbation expansion of one-particle many-body Green's functions as electron Feynman propa
Externí odkaz: http://arxiv.org/abs/2312.03157
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3
Report
Explicitly correlated formalism for second-order single-particle Green's function
Autor: Pavošević, Fabijan, Peng, Chong, Ortiz, J. V., Valeev, Edward F.
We present an explicitly correlated formalism for the second-order single-particle Green's function method (GF2-F12) that does not assume the popular diagonal approximation, and describes the energy dependence of the explicitly correlated terms. For
Externí odkaz: http://arxiv.org/abs/1708.06474
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4
Akademický článek
A new generation of non-diagonal, renormalized self-energies for calculation of electron removal energies.
Autor: Opoku, Ernest, Pawłowski, Filip, Ortiz, J. V.
Publikováno v: Journal of Chemical Physics; 9/28/2023, Vol. 159 Issue 12, p1-26, 26p
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5
Akademický článek
Electron Binding Energies of Open-Shell Species from Diagonal Electron-Propagator Self-Energies with Unrestricted Hartree–Fock Spin–Orbitals.
Autor: Opoku, Ernest, Pawłowski, Filip, Ortiz, J. V.
Publikováno v: Journal of Physical Chemistry A; 8/29/2024, Vol. 128 Issue 34, p7311-7330, 20p
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6
Akademický článek
Ab Initio Electron Propagators with an Hermitian, Intermediately Normalized Superoperator Metric Applied to Vertical Electron Affinities.
Autor: Opoku, Ernest, Pawłowski, Filip, Ortiz, J. V.
Publikováno v: Journal of Physical Chemistry A; 6/13/2024, Vol. 128 Issue 23, p4730-4749, 20p
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8
Periodical
Ab InitioElectron Propagators with an Hermitian, Intermediately Normalized Superoperator Metric Applied to Vertical Electron Affinities
Autor: Opoku, Ernest, Pawłowski, Filip, Ortiz, J. V.
Publikováno v: The Journal of Physical Chemistry - Part A; June 2024, Vol. 128 Issue: 23 p4730-4749, 20p
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9
Akademický článek
New-Generation Electron-Propagator Methods for Calculations of Electron Affinities and Ionization Energies: Tests on Organic Photovoltaic Molecules.
Autor: Opoku, Ernest, Pawłowski, Filip, Ortiz, J. V.
Publikováno v: Journal of Chemical Theory & Computation; 1/9/2024, Vol. 20 Issue 1, p290-306, 17p
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10
Akademický článek
A new generation of diagonal self-energies for the calculation of electron removal energies.
Autor: Opoku, Ernest, Pawłowski, Filip, Ortiz, J. V.
Publikováno v: Journal of Chemical Physics; 11/28/2021, Vol. 155 Issue 20, p1-17, 17p
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