Inverse Kohn–Sham Density Functional Theory: Progress and Challenges

Author:

Shi Yuming1,Wasserman Adam123ORCID

Affiliation:

1. Department of Physics and Astronomy, Purdue University, West Lafayette, Indiana 47907, United States

2. Department of Chemistry, Purdue University, West Lafayette, Indiana 47907, United States

3. Purdue Quantum Science and Engineering Institute, Purdue University, West Lafayette, Indiana 47907, United States

Funder

National Science Foundation

Publisher

American Chemical Society (ACS)

Subject

General Materials Science,Physical and Theoretical Chemistry

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1. Natural determinant reference functional theory;The Journal of Chemical Physics;2024-01-22

2. Stretching Bonds without Breaking Symmetries in Density Functional Theory;The Journal of Physical Chemistry Letters;2024-01-17

3. Strong electron correlation from partition density functional theory;The Journal of Chemical Physics;2023-12-12

4. A step toward density benchmarking—The energy-relevant “mean field error”;The Journal of Chemical Physics;2023-11-28

5. Large-Scale Materials Modeling at Quantum Accuracy: Ab Initio Simulations of Quasicrystals and Interacting Extended Defects in Metallic Alloys;Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis;2023-11-11

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