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

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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
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PubType: Academic Journal
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  Data: <searchLink fieldCode="AU" term="%22Li+T%22">Li T</searchLink>; SEA AI Lab, Singapore 138522, Singapore.<br /><searchLink fieldCode="AU" term="%22Lin+M%22">Lin M</searchLink>; SEA AI Lab, Singapore 138522, Singapore.<br /><searchLink fieldCode="AU" term="%22Dale+SG%22">Dale SG</searchLink>; Institute for Functional Intelligent Materials, National University of Singapore, Singapore 117544, Singapore.<br /><searchLink fieldCode="AU" term="%22Shi+Z%22">Shi Z</searchLink>; SEA AI Lab, Singapore 138522, Singapore.; School of Computing, National University of Singapore, Singapore 117417, Singapore.<br /><searchLink fieldCode="AU" term="%22Castro+Neto+AH%22">Castro Neto AH</searchLink>; Institute for Functional Intelligent Materials, National University of Singapore, Singapore 117544, Singapore.; Centre for Advanced 2D Materials, National University of Singapore, Singapore 117546, Singapore.<br /><searchLink fieldCode="AU" term="%22Novoselov+KS%22">Novoselov KS</searchLink>; Institute for Functional Intelligent Materials, National University of Singapore, Singapore 117544, Singapore.; Centre for Advanced 2D Materials, National University of Singapore, Singapore 117546, Singapore.<br /><searchLink fieldCode="AU" term="%22Vignale+G%22">Vignale G</searchLink>; Institute for Functional Intelligent Materials, National University of Singapore, Singapore 117544, Singapore.
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  Data: <searchLink fieldCode="JN" term="%22101232704%22">Journal of chemical theory and computation</searchLink> [J Chem Theory Comput] 2025 May 13; Vol. 21 (9), pp. 4730-4741. <i>Date of Electronic Publication: </i>2025 Apr 28.
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  Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22American+Chemical+Society%22">American Chemical Society </searchLink><i>Country of Publication: </i>United States <i>NLM ID: </i>101232704 <i>Publication Model: </i>Print-Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1549-9626 (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2215499618%22">15499618 </searchLink><i>NLM ISO Abbreviation: </i>J Chem Theory Comput <i>Subsets: </i>MEDLINE; PubMed not MEDLINE
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        Value: 10.1021/acs.jctc.4c01551
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        Text: English
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              Text: 2025 May 13
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