Electronic structure of Pu and Am metals by self-consistent relativistic<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math>method

Kutepov, Andrey; Haule, Kristjan; Savrasov, S. Y.; Kotliar, Gabriel

doi:10.1103/physrevb.85.155129

Cited by 95 publications

(135 citation statements)

References 71 publications

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“…[1][2][3][4][5]) dedicated to investigation of the actinide metals and their compounds. This can be explained not only by their strategic importance, but also by their unusual physical properties.…”

Section: Introductionmentioning

confidence: 99%

The influence of phonon anharmonicity on thermal and elastic properties of neptunium

Filanovich

Povzner

2013

Journal of Nuclear Materials

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Section: Introductionmentioning

confidence: 99%

The influence of phonon anharmonicity on thermal and elastic properties of neptunium

Filanovich

Povzner

2013

Journal of Nuclear Materials

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“…18 For extended systems, the performance of sc-GW remains controversial due to the scarce number of calculations for real solids. [19][20][21][22] Part of this controversy can be traced back to basis set problems in early all-electron calculations 23 and to the large influence that pseudopotentials may have on GW band gaps. 24 More recently, sc-GW calculations for atoms 25 and molecules 9,17 have shown improvements in the description of the first ionization energies and for transport properties 26 of finite systems.…”

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confidence: 99%

“…[19][20][21][22] Part of this controversy can be traced back to basis set problems in early all-electron calculations 23 and to the 075105-1 1098-0121/2013/88(7)/075105(15)…”

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confidence: 99%

Self-consistentGW: All-electron implementation with localized basis functions

et al. 2013

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This paper describes an all-electron implementation of the self-consistent GW (sc-GW ) approach-i.e., based on the solution of the Dyson equation-in an all-electron numeric atom-centered orbital basis set. We cast Hedin's equations into a matrix form that is suitable for numerical calculations by means of (i) the resolution-of-identity technique to handle four-center integrals and (ii) a basis representation for the imaginary-frequency dependence of dynamical operators. In contrast to perturbative G 0 W 0 , sc-GW provides a consistent framework for ground-and excited-state properties and facilitates an unbiased assessment of the GW approximation. For excited states, we benchmark sc-GW for five molecules relevant for organic photovoltaic applications: thiophene, benzothiazole, 1,2,5-thiadiazole, naphthalene, and tetrathiafulvalene. At self-consistency, the quasiparticle energies are found to be in good agreement with experiment and, on average, more accurate than G 0 W 0 based on Hartree-Fock or density-functional theory with the Perdew-Burke-Ernzerhof exchange-correlation functional. Based on the Galitskii-Migdal total energy, structural properties are investigated for a set of diatomic molecules. For binding energies, bond lengths, and vibrational frequencies sc-GW and G 0 W 0 achieve a comparable performance, which is, however, not as good as that of exact-exchange plus correlation in the random-phase approximation and its advancement to renormalized second-order perturbation theory. Finally, the improved description of dipole moments for a small set of diatomic molecules demonstrates the quality of the sc-GW ground-state density. Many-body perturbation theory (MBPT) 1 in the GW approach for the electron self-energy 2-4 provides a natural framework for an ab initio, parameter-free description of photo-ionization processes and charged excitations. 5 In recent years, the GW approach has become a popular method for the computation of band gaps and charged excitation energies for extended 6,7 and finite systems. 8,9 In numerical implementations, following Hybertsen and Louie, 10 it is standard practice to treat the GW self-energy as a single-shot perturbation (G 0 W 0 ) acting on a Kohn-Sham (KS) or Hartree-Fock (HF) reference system. Thus, excitation energies are evaluated from first-order Feynman-Dyson perturbation theory as corrections to a set of single-particle eigenvalues.The popularity of the G 0 W 0 approximation stems from the substantial reduction in the complexity of Hedin's equations at first-order perturbation theory: The KS or HF eigenstates from a self-consistent field calculation can be used as basis functions and provide a convenient representation in which the noninteracting Green's function is diagonal. In this basis, only diagonal matrix elements of the self-energy are needed to evaluate quasiparticle corrections at first order. Thus, G 0 W 0 grants a considerable simplification of the linear algebra operations which is decisive for applying the theory to large molecules and solids.Although num...

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“…For the convenience, we have collected them in Table I (slightly modified Ta racy is poor when one considers spectral properties of solids. 8,27,28 Another conserving sc scheme is scheme B. It uses the same first order vertex Γ 1 in both P and Σ.…”

Section: 20mentioning

confidence: 99%

One-electron spectra and susceptibilities of the three-dimensional electron gas from self-consistent solutions of Hedin's equations

Kutepov

Kotliar

2017

Phys. Rev. B

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A few approximate schemes to solve the Hedin equations 1 self-consistently introduced in (Phys. Rev. B 94, 155101 (2016)) are explored and tested for the 3D electron gas at metallic densities. We calculate one electron spectra, dielectric properties, compressibility, and correlation energy. Considerable reduction in the calculated band width (as compared to the self consistent GW result) has been found when vertex correction was used for both polarizability and self energy. Generally, it is advantageous to obtain the diagrammatic representation of polarizability from the definition of this quantity as a functional derivative of the electronic density with respect to the total field (external plus induced). For self energy, the first order vertex correction seems to be sufficient for the range of densities considered. Whenever it is possible, we compare the accuracy of our vertex-corrected schemes with the accuracy of the self-consistent quasi-particle GW approximation (QSGW), which is less expensive computationally. We show that QSGW approach performs poorly and we relate this poor performance with an inaccurate description of the screening in the QSGW method (with an error comprising a factor 2-3 in the physically important range of momenta).

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Electronic structure of Pu and Am metals by self-consistent relativisticGWmethod

Cited by 95 publications

References 71 publications

The influence of phonon anharmonicity on thermal and elastic properties of neptunium

The influence of phonon anharmonicity on thermal and elastic properties of neptunium

Self-consistentGW: All-electron implementation with localized basis functions

One-electron spectra and susceptibilities of the three-dimensional electron gas from self-consistent solutions of Hedin's equations

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