Size consistency of an algebraic propagator approach

Schirmer, J.; Mertins, F.

doi:10.1002/(sici)1097-461x(1996)58:4<329::aid-qua2>3.0.co;2-#

Cited by 50 publications

(25 citation statements)

References 28 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…61,62 In general, the ADC(3) method takes into account all physical effects, such as electron correlation in the initial and final states, and orbital relaxation, relevant to ionization. The computational procedure of the ADC(3) scheme is size-consistent, 63 and can be implemented as an n 5 scaling of the computational effort, where n is the number of molecular orbitals (disregarding here the improved fourth-order treatment of ( )  Σ ). This represents one of the best trade-offs between computational effort and theoretical accuracy available today.…”

Section: Theory and Computational Details Of Electronic Structurementioning

confidence: 99%

Ionization of pyridine: Interplay of orbital relaxation and electron correlation

Trofimov

Holland

Powis

et al. 2017

The Journal of Chemical Physics

Self Cite

View full text Add to dashboard Cite

The valence shell ionization spectrum of pyridine was studied using the third-order algebraicdiagrammatic construction [ADC(3)] approximation scheme for the one-particle Green's function and the outer-valence Green's function (OVGF) method. The results were used to interpret angle resolved photoelectron spectra recorded with synchrotron radiation in the photon energy range of 17 -120 eV. The lowest four states of the pyridine radical cation, and CCSD (coupled-cluster singles and doubles) methods, and the harmonic vibrational frequencies were obtained at the MP2 level of theory for the lowest three cation states. The results were used to estimate the adiabatic 0-0 ionization energies, which were then compared to the available experimental and theoretical data. Photoelectron anisotropy parameters and photoionization partial cross-sections, derived from the experimental spectra, were compared to predictions obtained with the continuum multiple scattering approach.3

show abstract

Section: Theory and Computational Details Of Electronic Structurementioning

confidence: 99%

Ionization of pyridine: Interplay of orbital relaxation and electron correlation

Trofimov

Holland

Powis

et al. 2017

The Journal of Chemical Physics

Self Cite

View full text Add to dashboard Cite

show abstract

“…However, it is always possible to construct an orthonormal basis by successive Gram-Schmidt orthogonalization of the excitation classes starting from the exact ground state, the singly excited states, doubly excited states, etc. eventually leading to the so-called intermediate states (IS) |Ψ J [57,58]. Finally, it is obvious that the exact excited states |Ψ n can be represented in this IS basis via…”

Section: Theorymentioning

confidence: 99%

The low-lying excited states of neutral polyacenes and their radical cations: a quantum chemical study employing the algebraic diagrammatic construction scheme of second order

et al. 2010

View full text Add to dashboard Cite

“…A major improvement to the local Green's function approach by Albrecht has been recently developed by Buth et al [290], who extended the algebraic diagrammatic construction scheme (ADC) [291][292][293] to the application of solids (Crystal-Orbital ADC). So far, the ADC method has been successfully applied to excited states of molecules (see for example Ref.…”

Section: Outlook For Ab Initio Band Structuresmentioning

confidence: 99%

The method of increments—a wavefunction-based ab initio correlation method for solids

2006

View full text Add to dashboard Cite

An overview of wavefunction-based correlation methods generalised for the application to solids is presented. Those methods based on a preceding Hartree-Fock treatment explicitly calculate the many-body wavefunction in contrast to the density-functional theory which relies on the ground-state density of the system. This review focus on the so-called method of increments where the correlation energy of the solid is expanded in terms of localised orbitals or of a group of localised orbitals. The method of increments is applied to a great variety of materials, from covalent semiconductors to ionic insulators, from large band-gap materials like diamond to the half-metal -tin, from large molecules like fullerenes over polymers, graphite to three-dimensional solids. Rare-gas crystals where the binding is van der Waals like are treated as well as solid mercury, where the metallic binding is entirely due to correlation. Strongly correlated systems are examined and the correlation driven metal-insulator transition is described at an ab initio level.

show abstract

Size consistency of an algebraic propagator approach

Cited by 50 publications

References 28 publications

Ionization of pyridine: Interplay of orbital relaxation and electron correlation

Ionization of pyridine: Interplay of orbital relaxation and electron correlation

The low-lying excited states of neutral polyacenes and their radical cations: a quantum chemical study employing the algebraic diagrammatic construction scheme of second order

The method of increments—a wavefunction-based ab initio correlation method for solids

Contact Info

Product

Resources

About