How Close Are the Slater and Becke–Roussel Potentials in Solids?

Tran, Fabien; Blaha, Peter; Schwarz, K.

doi:10.1021/acs.jctc.5b00675

Cited by 18 publications

(21 citation statements)

References 86 publications

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“…The only compound for which

v_{S}^{loc} ([n]; \overset{r}{true})

fails to provide a finite gap yielding a semimetal band structure is germanium. This is in consistency with the result obtained with the exact Slater potential as well as certain gradient‐corrected potentials …”

Section: Resultssupporting

confidence: 91%

A simple model for the Slater exchange potential and its performance for solids

Finzel

Баранов

2016

Int J of Quantum Chemistry

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A simple local model for the Slater exchange potential is determined by least square fit procedure from Hartree-Fock (HF) atomic data. Since the Slater potential is the exact exchange potential yielding HF electron density from Levy-Perdew-Sahni density functional formalism (Levy et al., Phys. Rev. A 1984, 30, 2745), the derived local potential is significantly more negative than the conventional local density approximation. On the set of 22 ionic, covalent and van der Waals solids including strongly correlated transition metal oxides, it has been demonstrated, that this simple model potential is capable of reproducing the band gaps nearly as good as popular meta GGA potentials in close agreement with experimental values

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“…The only compound for which

v_{S}^{loc} ([n]; \overset{r}{true})

Section: Resultssupporting

confidence: 91%

A simple model for the Slater exchange potential and its performance for solids

Finzel

Баранов

2016

Int J of Quantum Chemistry

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“…4 of Ref. 65 for other potentials) the shape of the unoccupied e g orbitals is the most pronounced with EXX-OEP and all semilocal potentials (except gBJ with parameters for NiO 12 ) lead to a e g -shape that is very much attenuated with respect to EXX-OEP. Compared to the semilocal potentials, EXX-KLI seems to be more accurate, however the magnitude of v…”

Section: V/mmentioning

confidence: 80%

Approximations to the exact exchange potential: KLI versus semilocal

et al. 2016

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In the search for an accurate and computationally efficient approximation to the exact exchange potential of Kohn-Sham density functional theory, we recently compared various semilocal exchange potentials to the exact one [F. Tran et al., Phys. Rev. B 91, 165121 (2015)]. It was concluded that the Becke-Johnson (BJ) potential is a very good starting point, but requires the use of empirical parameters to obtain good agreement with the exact exchange potential. In the present work, we extend the comparison by considering the Krieger-Li-Iafrate (KLI) approximation, which is a beyond-semilocal approximation. It is shown that overall the KLI and BJ-based potentials are the most reliable approximations to the exact exchange potential, however, sizeable differences, especially for the antiferromagnetic transition-metal oxides, can be obtained.

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“…[66] These functionals depend upon the local values of 1, jr1j, r 2 1 and/or t (the kinetic energy density). Hence,c ompromises are necessary.W er efer the readert oar ecent paper [68] critically analyzing DFT functionals in terms of accuracy and addressing their differences for molecules and solids. Hybrid functionals [67] additionally include ac ertain fractiono fH Fe xchange.…”

Section: Theoretical Quantum Crystallographymentioning

confidence: 99%

Quantum Crystallography: Current Developments and Future Perspectives

Genoni

Bučinský

Claiser

et al. 2018

Chemistry A European J

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114

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Crystallography and quantum mechanics have always been tightly connected because reliable quantum mechanical models are needed to determine crystal structures. Due to this natural synergy, nowadays accurate distributions of electrons in space can be obtained from diffraction and scattering experiments. In the original definition of quantum crystallography (QCr) given by Massa, Karle and Huang, direct extraction of wavefunctions or density matrices from measured intensities of reflections or, conversely, ad hoc quantum mechanical calculations to enhance the accuracy of the crystallographic refinement are implicated. Nevertheless, many other active and emerging research areas involving quantum mechanics and scattering experiments are not covered by the original definition although they enable to observe and explain quantum phenomena as accurately and successfully as the original strategies. Therefore, we give an overview over current research that is related to a broader notion of QCr, and discuss options how QCr can evolve to become a complete and independent domain of natural sciences. The goal of this paper is to initiate discussions around QCr, but not to find a final definition of the field.

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How Close Are the Slater and Becke–Roussel Potentials in Solids?

Cited by 18 publications

References 86 publications

A simple model for the Slater exchange potential and its performance for solids

A simple model for the Slater exchange potential and its performance for solids

Approximations to the exact exchange potential: KLI versus semilocal

Quantum Crystallography: Current Developments and Future Perspectives

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