Correlated Band Structure of a Transition Metal Oxide ZnO Obtained from a Many-Body Wave Function Theory

Ochi, Masayuki; Arita, Ryotaro; Tsuneyuki, Shinji

doi:10.1103/physrevlett.118.026402

Cited by 26 publications

(20 citation statements)

References 75 publications

(86 reference statements)

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“…We apply a scissor operation of 2.7 eV to obtain the reported experimental bandgap of 3.4 eV in w-ZnO [32][33][34][35]. The calculated electronic bandstructure (in particular, the structure of the conduction bands and valence bands near the Fermi level) matches reasonably well with the previously reported hybrid and quasi-particle GW calculations [36][37][38][39][40][41][42][43][44]. The frequency-dependent imaginary dielectric function 2 (ω) was calculated using the method described in Ref.…”

Section: Methodssupporting

confidence: 63%

Polarization selectivity of aloof-beam electron energy-loss spectroscopy in one-dimensional ZnO nanorods

Yeh¹,

Singh²,

Vanderbilt³

et al. 2021

Preprint

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Orientation dependent electronic properties of wurtzite zinc oxide nanorods are characterized by aloof beam electron energy-loss spectroscopy (EELS) carried out in a scanning transmission electron microscope (STEM). The two key crystal orientation differentiating transitions specific to the in-plane (13.0 eV) and out-of-plane (11.2 eV) directions with respect to the wurtzite structure are examined by first principles density-functional theory calculations. We note some degree of orientation dependence at the onset of direct band gap transition near 3.4 eV. We demonstrate that good polarization selectivity can be achieved by placing the electron probe at different locations around the specimen with increasing impact parameter while keeping the beam-specimen orientation fixed. The observed results are qualitatively elucidated in terms of the perpendicular electric fields generated by the fast electron (60 kV) used in the microscope. The fact that good polarization selectivity can be achieved by aloof beam EELS without the requirement of sample reorientation is an attractive aspect from the characterization method point of view in the STEM-EELS community.

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Section: Methodssupporting

confidence: 63%

Polarization selectivity of aloof-beam electron energy-loss spectroscopy in one-dimensional ZnO nanorods

Yeh¹,

Singh²,

Vanderbilt³

et al. 2021

Preprint

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“…In a separate development, there has been renewed interest in so-called transcorrelated (TC) methods [30][31][32][33][34][35][36][37][38][39][40][41][42][43][44], based on Jastrow factorisation of the electronic wavefunction, which result in effective similarity transformed (ST) Hamiltonians [40,43]. Although TC methods were originally proposed as a way to accelerate basis set conver-gence in electronic wavefunctions, it has become apparent that such similarity transformations can also be extremely helpful in the context of strongly correlated systems.…”

Section: Introductionmentioning

confidence: 99%

Towards efficient and accurate ab initio solutions to periodic systems via transcorrelation and coupled cluster theory

Liao

Schraivogel

Luo

et al. 2021

Phys. Rev. Research

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We propose a streamlined combination scheme of the transcorrelation (TC) and coupled cluster (CC) theory, which not only increases the convergence rate with respect to the basis set, but also extends the applicability of the lowest order CC approximations to strongly correlated regimes in the three dimensional uniform electron gas (3D UEG). With the correct physical insights built into the correlator used in TC, highly accurate ground state energies with errors ≤ 0.001 a.u./electron relative to the state-of-the-art quantum Monte Carlo results can be obtained across a wide range of densities. The greatly improved efficiency and accuracy of our methods hold great promise for strongly correlated solids where many other methods fail.

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“…This has been successfully applied to the calculations of band structures and optical absorption spectra in solids. [44][45][46] Variational quantum Monte Carlo integration using Metropolis sampling 47 is another powerful technique for more complicated correlation factors, as will be discussed in Sec. II.…”

Section: Introductionmentioning

confidence: 99%

Perspective: Explicitly correlated electronic structure theory for complex systems

Grüneis

Hirata

Ohnishi

et al. 2017

The Journal of Chemical Physics

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The explicitly correlated approach is one of the most important breakthroughs in ab initio electronic structure theory, providing arguably the most compact, accurate, and efficient ansatz for describing the correlated motion of electrons. Since Hylleraas first used an explicitly correlated wave function for the He atom in 1929, numerous attempts have been made to tackle the significant challenges involved in constructing practical explicitly correlated methods that are applicable to larger systems. These include identifying suitable mathematical forms of a correlated wave function and an efficient evaluation of many-electron integrals. R12 theory, which employs the resolution of the identity approximation, emerged in 1985, followed by the introduction of novel correlation factors and wave function ansätze, leading to the establishment of F12 theory in the 2000s. Rapid progress in recent years has significantly extended the application range of explicitly correlated theory, offering the potential of an accurate wave-function treatment of complex systems such as photosystems and semiconductors. This perspective surveys explicitly correlated electronic structure theory, with an emphasis on recent stochastic and deterministic approaches that hold significant promise for applications to large and complex systems including solids. Published by AIP Publishing. [http://dx

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Correlated Band Structure of a Transition Metal Oxide ZnO Obtained from a Many-Body Wave Function Theory

Cited by 26 publications

References 75 publications

Polarization selectivity of aloof-beam electron energy-loss spectroscopy in one-dimensional ZnO nanorods

Polarization selectivity of aloof-beam electron energy-loss spectroscopy in one-dimensional ZnO nanorods

Towards efficient and accurate ab initio solutions to periodic systems via transcorrelation and coupled cluster theory

Perspective: Explicitly correlated electronic structure theory for complex systems

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