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Diagonalization without Diagonalization: A Direct Optimization Approach for Solid-State Density Functional Theory.

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Bibliographic Details
Title: Diagonalization without Diagonalization: A Direct Optimization Approach for Solid-State Density Functional Theory.
Authors: Li T; SEA AI Lab, Singapore 138522, Singapore., Lin M; SEA AI Lab, Singapore 138522, Singapore., Dale SG; Institute for Functional Intelligent Materials, National University of Singapore, Singapore 117544, Singapore., Shi Z; SEA AI Lab, Singapore 138522, Singapore.; School of Computing, National University of Singapore, Singapore 117417, Singapore., Castro Neto AH; Institute for Functional Intelligent Materials, National University of Singapore, Singapore 117544, Singapore.; Centre for Advanced 2D Materials, National University of Singapore, Singapore 117546, Singapore., Novoselov KS; Institute for Functional Intelligent Materials, National University of Singapore, Singapore 117544, Singapore.; Centre for Advanced 2D Materials, National University of Singapore, Singapore 117546, Singapore., Vignale G; Institute for Functional Intelligent Materials, National University of Singapore, Singapore 117544, Singapore.
Source: Journal of chemical theory and computation [J Chem Theory Comput] 2025 May 13; Vol. 21 (9), pp. 4730-4741. Date of Electronic Publication: 2025 Apr 28.
Publication Type: Journal Article
Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-9626 (Electronic) Linking ISSN: 15499618 NLM ISO Abbreviation: J Chem Theory Comput Subsets: MEDLINE; PubMed not MEDLINE
Database: MEDLINE Ultimate
Description
ISSN:1549-9626
DOI:10.1021/acs.jctc.4c01551