<i>GW</i> quasiparticle energies of atoms in strong magnetic fields

Holzer, Christof; Teale, Andrew M.; Hampe, Florian; Stopkowicz, Stella; Helgaker, Trygve; Klopper, Wim

doi:10.1063/1.5093396

Cited by 32 publications

(37 citation statements)

References 48 publications

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“…The principal theory to obtain GW QP energies in a magnetic field has been outlined in Ref. ( Holzer et al, 2019 ). for atoms and complex-valued spinors.…”

Section: Theorymentioning

confidence: 99%

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The GW/BSE Method in Magnetic Fields

2021

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The GW approximation and the Bethe–Salpeter equation have been implemented into the Turbomole program package for computations of molecular systems in a strong, finite magnetic field. Complex-valued London orbitals are used as basis functions to ensure gauge-invariant computational results. The implementation has been benchmarked against triplet excitation energies of 36 small to medium-sized molecules against reference values obtained at the approximate coupled-cluster level (CC2 approximation). Finally, a spectacular change of colour from orange to green of the tetracene molecule is induced by applying magnetic fields between 0 and 9,000 T perpendicular to the molecular plane.

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“…The principal theory to obtain GW QP energies in a magnetic field has been outlined in Ref. ( Holzer et al, 2019 ). for atoms and complex-valued spinors.…”

Section: Theorymentioning

confidence: 99%

“…To obtain the working formulas for G 0 W 0 and ev GW , we closely follow Refs. ( Holzer et al, 2019 ). and ( Hedin, 1991 ) and define the charge-fluctuation potential as

where m denotes an excited state, and where the space-spin-coordinate x ≡ ( r , σ ) includes both space and spin coordinates.…”

Section: Theorymentioning

confidence: 99%

The GW/BSE Method in Magnetic Fields

2021

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“…Despite the success of this work for single‐component methods, there has been little work done to apply this method to two‐component theories within the generalized Hartree‐Fock (GHF) or Kohn‐Sham (GKS) frameworks. Krause and Klopper plotted difference densities for two‐component RI‐CC2 calculations, and recent work on two‐component GW and Bethe‐Salpeter have used similar techniques to visualize excitations . In Martin's original paper on NTOs, the extension to spin‐unrestricted theory is suggested to transform the spin indices separately, so that the αα and ββ blocks are individually diagonal.…”

Section: Introductionmentioning

confidence: 99%

Natural transition orbitals for complex two‐component excited state calculations

Kasper

2020

J Comput Chem

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While the natural transition orbital (NTO) method has allowed electronic excitations from time-dependent Hartree-Fock and density functional theory to be viewed in a traditional orbital picture, the extension to multicomponent molecular orbitals such as those used in relativistic two-component methods or generalized Hartree-Fock (GHF) or generalized Kohn-Sham (GKS) is less straightforward due to mixing of spincomponents and the inherent inclusion of spin-flip transitions in time-dependent GHF/GKS. An extension of single-component NTOs to the two-component framework is presented, in addition to a brief discussion of the practical aspects of visualizing two-component complex orbitals. Unlike the single-component analog, the method explicitly describes the spin and frequently obtains solutions with several significant orbital pairs. The method is presented using calculations on a mercury atom and a CrO 2 Cl 2 complex. K E Y W O R D S generalized Hartree-Fock, generalized Kohn-Sham, natural transition orbitals, relativistic methods, TDDFT, two-component electronic structure method

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“…In the case of complex orbitals, we refer the reader to Ref. 92 for a correct use of complex conjugation in the spectral representation of W . Note that, in the case of G 0 W 0 , the RPA neutral excitations in Eq.…”

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confidence: 99%

Pros and Cons of the Bethe–Salpeter Formalism for Ground-State Energies

Loos

Scemama

Duchemin

et al. 2020

J. Phys. Chem. Lett.

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The combination of the many-body Green's function GW approximation and the Bethe-Salpeter equation (BSE) formalism has shown to be a promising alternative to time-dependent density-functional theory (TD-DFT) for computing vertical transition energies and oscillator strengths in molecular systems. The BSE formalism can also be employed to compute ground-state correlation energies thanks to the adiabatic-connection fluctuationdissipation theorem (ACFDT). Here, we study the topology of the ground-state potential energy surfaces (PES) of several diatomic molecules near their equilibrium bond length. Thanks to comparisons with state-of-art computational approaches (CC3), we show that ACFDT@BSE is surprisingly accurate, and can even compete with lower-order coupled cluster methods (CC2 and CCSD) in terms of total energies and equilibrium bond distances for the considered systems. However, we sometimes observe unphysical irregularities on the groundstate PES in relation with difficulties in the identification of a few GW quasiparticle energies.

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GW quasiparticle energies of atoms in strong magnetic fields

Cited by 32 publications

References 48 publications

The GW/BSE Method in Magnetic Fields

The GW/BSE Method in Magnetic Fields

Natural transition orbitals for complex two‐component excited state calculations

Pros and Cons of the Bethe–Salpeter Formalism for Ground-State Energies

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