Journal ArticleDOI
Second-order Møller-Plesset perturbation theory applied to extended systems. II. Structural and energetic properties
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TLDR
It is demonstrated explicitly that the correlation energy diverges with decreasing k-point spacing for metals, and lattice constants are overestimated for large gap systems and underestimated for small gap systems.Abstract:
Results for the lattice constants, atomization energies, and band gaps of typical semiconductors and insulators are presented for Hartree–Fock and second-order Moller–Plesset perturbation theory (MP2). We find that MP2 tends to undercorrelate weakly polarizable systems and overcorrelates strongly polarizable systems. As a result, lattice constants are overestimated for large gap systems and underestimated for small gap systems. The volume dependence of the MP2 correlation energy and the dependence of the MP2 band gaps on the static dielectric screening properties are discussed in detail. Moreover, the relationship between MP2 and the G0W0 quasiparticle energies is elucidated and discussed. Finally, we demonstrate explicitly that the correlation energy diverges with decreasing k-point spacing for metals.read more
Citations
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Towards an exact description of electronic wavefunctions in real solids
TL;DR: The application of an exact technique, full configuration interaction quantum Monte Carlo to a variety of real solids, providing reference many-electron energies that are used to rigorously benchmark the standard hierarchy of quantum-chemical techniques, up to the ‘gold standard’ coupled-cluster ansatz.
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Random-phase approximation and its applications in computational chemistry and materials science
TL;DR: The random-phase approximation as an approach for computing the electronic correlation energy and its applications to realistic systems are reviewed and the implications of RPA for computational chemistry and materials science are discussed.
Journal ArticleDOI
Modeling Polymorphic Molecular Crystals with Electronic Structure Theory
TL;DR: Electronic structure techniques used to model molecular crystals, including periodic density functional theory, periodic second-order Møller-Plesset perturbation theory, fragment-based electronic structure methods, and diffusion Monte Carlo are reviewed.
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Mineral–Water Interface Reactions of Actinides
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Gaussian-Based Coupled-Cluster Theory for the Ground-State and Band Structure of Solids.
TL;DR: In this paper, the results of Gaussian-based ground-state and excited-state coupled-cluster theory with single and double excitations for three-dimensional solids are presented.
References
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Journal ArticleDOI
Projector augmented-wave method
TL;DR: An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way and can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function.
Journal ArticleDOI
General atomic and molecular electronic structure system
Michael W. Schmidt,Kim K. Baldridge,Jerry A. Boatz,Steven T. Elbert,Mark S. Gordon,Jan H. Jensen,Shiro Koseki,Nikita Matsunaga,Kiet A. Nguyen,Shujun Su,Theresa L. Windus,Michel Dupuis,John A. Montgomery +12 more
TL;DR: A description of the ab initio quantum chemistry package GAMESS, which can be treated with wave functions ranging from the simplest closed‐shell case up to a general MCSCF case, permitting calculations at the necessary level of sophistication.
Journal ArticleDOI
Note on an Approximation Treatment for Many-Electron Systems
Chr. Møller,Milton S. Plesset +1 more
TL;DR: In this article, a perturbation theory for treating a system of n electrons in which the Hartree-Fock solution appears as the zero-order approximation was developed, and it was shown by this development that the first order correction for the energy and the charge density of the system is zero.