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Molecular Physics

An International Journal at the Interface Between Chemistry and Physics

Volume 118, 2020 - Issue 21-22: MQM 2019

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MQM 2019

The spectrum of the atomic orbital overlap matrix and the locality of the virtual electronic density matrix

Ida-Marie HøyvikDepartment of Chemistry, The Norwegian University of Science and Technology, Trondheim, NorwayCorrespondence[email protected]
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Article: e1765034 | Received 31 Jan 2020, Accepted 28 Apr 2020, Published online: 02 Jun 2020

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https://doi.org/10.1080/00268976.2020.1765034
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Citations (7)

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Articles from other publishers (7)

Anh L. Tran, Emilie B. Guidez & Hai Lin. (2023) Adaptive-Partitioning Multilayer Dynamics Simulations: 2. Implementations of the Permuted and Interpolated Adaptive-Partitioning Gradients. The Journal of Physical Chemistry A 127:48, pages 10320-10333.
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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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Zhenling Wang, Abdulrahman Aldossary & Martin Head-Gordon. (2023) Sparsity of the electron repulsion integral tensor using different localized virtual orbital representations in local second-order Møller–Plesset theory. The Journal of Chemical Physics 158:6.
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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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