Perspective: Explicitly correlated electronic structure theory for complex
          systems

Grüneis, Andreas; Hirata, So; Ohnishi, Yutaka; Ten‐no, Seiichiro

doi:10.1063/1.4976974

Cited by 75 publications

(64 citation statements)

References 179 publications

(246 reference statements)

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“…We believe that the ability to predict accurate benchmark results will help the entire electronic structure theory community to improve further upon computationally efficient ab initio theories and to help interpret experimental findings more reliably. To expand the scope of the proposed techniques even further, we will aim at combining them with explicit correlation and low-rank factorization methods [43][44][45].…”

Section: Discussionmentioning

confidence: 99%

Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit

et al. 2018

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Modern electronic structure theories can predict and simulate a wealth of phenomena in surface science and solid-state physics. In order to allow for a direct comparison with experiment, such ab initio predictions have to be made in the thermodynamic limit, substantially increasing the computational cost of manyelectron wave-function theories. Here, we present a method that achieves thermodynamic limit results for solids and surfaces using the "gold standard" coupled cluster ansatz of quantum chemistry with unprecedented efficiency. We study the energy difference between carbon diamond and graphite crystals, adsorption energies of water on h-BN, as well as the cohesive energy of the Ne solid, demonstrating the increased efficiency and accuracy of coupled cluster theory for solids and surfaces.

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Section: Discussionmentioning

confidence: 99%

Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit

et al. 2018

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“…This also applies to methods such as the coupled cluster, which have also recently been extended to periodic systems (55,85). These approaches stand to bring a half century of theoretical chemistry developments and analysis techniques to correlated materials (86). Conversely, ideas from DMFT are beginning to make their way into the realm of quantum chemistry (87)(88)(89)(90).…”

Section: Discussionmentioning

confidence: 99%

Toward a predictive theory of correlated materials

Kent

Kotliar

2018

Science

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Correlated electron materials display a rich variety of notable properties ranging from unconventional superconductivity to metal-insulator transitions. These properties are of interest from the point of view of applications but are hard to treat theoretically, as they result from multiple competing energy scales. Although possible in more weakly correlated materials, theoretical design and spectroscopy of strongly correlated electron materials have been a difficult challenge for many years. By treating all the relevant energy scales with sufficient accuracy, complementary advances in Green's functions and quantum Monte Carlo methods open a path to first-principles computational property predictions in this class of materials.

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“…Since then many attempts have been made to write correlated wave functions which can recover a large percentage of electron correlation energy for both two-and many-electron systems. Recently, Grünels et al [16] presented an authentic survey on explicitly correlated electronic structure theory with particular emphasis on its application to large systems. On the other hand, Johnson et al [17] made use of the Monte Carlo method to critically examine the performance of different correlation factors as used in the wave functions of small molecules.…”

Section: Single-particle Charge Densities Of Two-electron Systemsmentioning

confidence: 99%

Shannon entropies and Fisher information of K-shell electrons of neutral atoms

Sekh¹,

Saha

Talukdar

2018

Physics Letters A

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We represent the two K-shell electrons of neutral atoms by Hylleraas-type wave function which fulfils the exact behavior at the electron-electron and electron-nucleus coalescence points and, derive a simple method to construct expressions for single-particle position-and momentum-space charge densities, ρ(r) and γ(p) respectively. We make use of the results for ρ(r) and γ(p) to critically examine the effect of correlation on bare (uncorrelated) values of Shannon information entropies (S) and of Fisher information (F ) for the K-shell electrons of atoms from helium to neon. Due to inter-electronic repulsion the values of the uncorrelated Shannon position-space entropies are augmented while those of the momentum-space entropies are reduced. The corresponding Fisher information are found to exhibit opposite behavior in respect of this. Attempts are made to provide some plausible explanation for the observed response of S and F to electronic correlation.

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Perspective: Explicitly correlated electronic structure theory for complex systems

Cited by 75 publications

References 179 publications

Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit

Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit

Toward a predictive theory of correlated materials

Shannon entropies and Fisher information of K-shell electrons of neutral atoms

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