Theory and Applications of Generalized Pipek–Mezey Wannier Functions-Reference-Cited by-同舟云学术

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Theory and Applications of Generalized Pipek–Mezey Wannier Functions

Published:2017-01-18 Issue:2 Volume:13 Page:460-474
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Jónsson Elvar Ö.¹,Lehtola Susi¹²^ORCID,Puska Martti¹,Jónsson Hannes¹³^ORCID

Affiliation:

1. COMP Centre of Excellence and Department of Applied Physics, Aalto University School of Science, P.O. Box 11100, FI-00076 Aalto, Espoo, Finland

2. Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States

3. Faculty of Physical Sciences, University of Iceland, 107 Reykjavík, Iceland

Funder

Luonnontieteiden ja Tekniikan Tutkimuksen Toimikunta

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.6b00809

Reference84 articles.

1. Inhomogeneous Electron Gas

2. Self-Consistent Equations Including Exchange and Correlation Effects

3. Perspective: Fifty years of density-functional theory in chemical physics

4. Computational predictions of energy materials using density functional theory

5. Localization and Localizability in Quantum Organic Chemistry: Localized Orbitals and Localization Functions

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1. Ensemble Generalization of the Perdew–Zunger Self-Interaction Correction: A Way Out of Multiple Minima and Symmetry Breaking;Journal of Chemical Theory and Computation;2024-08-14

2. Propagated (fragment) Pipek–Mezey Wannier functions in real-time time-dependent density functional theory;The Journal of Chemical Physics;2024-06-04

3. Selected Columns of the Density Matrix in an Atomic Orbital Basis I: An Intrinsic and Non-iterative Orbital Localization Scheme for the Occupied Space;Journal of Chemical Theory and Computation;2023-11-09

4. Embedded Localized Molecular-Orbital Representations for Periodic Wave Functions;The Journal of Physical Chemistry A;2023-07-31

5. Chemical Bonding in Large Systems Using Projected Population Analysis from Real-Space Density Functional Theory Calculations;Journal of Chemical Theory and Computation;2023-06-20

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