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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 118, 2020 - Issue 19-20: Special Issue of Molecular Physics in Honour of Jürgen Gauss
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Research Articles

Representation of the virtual space in extended systems – a correlation energy convergence study

A. S. Hansena Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, Oslo, NorwayCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0003-0962-3143View further author information
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G. Baardsena Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, Oslo, NorwayView further author information
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E. Rebolinia Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, Oslo, Norway;b Institut Laue Langevin, Grenoble, FranceORCID Iconhttps://orcid.org/0000-0001-5709-5547View further author information
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L. Maschioc Dipartimento di Chimica, Universitá di Torino, Torino, ItalyORCID Iconhttps://orcid.org/0000-0002-4657-9439View further author information
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T. B. Pedersena Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, Oslo, NorwayORCID Iconhttps://orcid.org/0000-0001-8967-6055View further author information
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Article: e1733118 | Received 11 Dec 2019, Accepted 12 Feb 2020, Published online: 02 Mar 2020

Citations (10)

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A. S. Hansen, E. Aurbakken & T. B. Pedersen. (2021) Smooth potential-energy surfaces in fragmentation-based local correlation methods for periodic systems. Molecular Physics 119:9.
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Ida-Marie Høyvik. (2020) The spectrum of the atomic orbital overlap matrix and the locality of the virtual electronic density matrix. Molecular Physics 118:21-22.
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Articles from other publishers (8)

Zhenling Wang, Abdulrahman Aldossary, Tianyi Shi, Yang Liu, Xiaoye S. Li & Martin Head-Gordon. (2023) Local Second-Order Møller–Plesset Theory with a Single Threshold Using Orthogonal Virtual Orbitals: Theory, Implementation, and Assessment. Journal of Chemical Theory and Computation 19:21, pages 7577-7591.
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Kazuma Uemura, Masaaki Saitow, Takaki Ishimaru & Takeshi Yanai. (2023) Local N -electron valence state perturbation theory using pair-natural orbitals based on localized virtual molecular orbitals . The Journal of Chemical Physics 158:15.
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Jonas Greiner & Janus J. Eriksen. (2023) Symmetrization of Localized Molecular Orbitals. The Journal of Physical Chemistry A 127:15, pages 3535-3542.
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Anders Hutcheson & Ida-Marie Høyvik. (2022) Convergence of the electronic density for a target region in cluster models of a NH$$_3$$ molecular crystal. Journal of Mathematical Chemistry 61:2, pages 305-321.
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Masaaki Saitow, Kazuma Uemura & Takeshi Yanai. (2022) A local pair-natural orbital-based complete-active space perturbation theory using orthogonal localized virtual molecular orbitals. The Journal of Chemical Physics 157:8.
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Evelin Martine Christlmaier, Daniel Kats, Ali Alavi & Denis Usvyat. (2022) Full configuration interaction quantum Monte Carlo treatment of fragments embedded in a periodic mean field. The Journal of Chemical Physics 156:15.
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Qiujiang Liang & Jun Yang. (2021) Third-Order Many-Body Expansion of OSV-MP2 Wave Function for Low-Order Scaling Analytical Gradient Computation. Journal of Chemical Theory and Computation 17:11, pages 6841-6860.
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Georgi L. Stoychev, Alexander A. Auer, Jürgen Gauss & Frank Neese. (2021) DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings. The Journal of Chemical Physics 154:16.
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