{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T10:31:03Z","timestamp":1790850663752,"version":"4.1.0"},"reference-count":29,"publisher":"AIP Publishing","issue":"23","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2009,6,21]]},"abstract":"<jats:p>In spite of its success in molecular dynamics and the advantage of being a first order propagation technique, the Car\u2013Parrinello method and its variations have not been successful in self-consistent-field (SCF) wave function optimization due to slow convergence. In this article, we introduce a first principles fictitious mass scheme to weigh each individual density element differently and instantaneously. As an alternative to diagonalization in SCF, the Car\u2013Parrinello scheme is implemented as a density matrix search method. Not only does the fictitious mass scheme developed herein allow a very fast SCF convergence, but also the Car\u2013Parrinello density matrix search (CP-DMS) exhibits linear scaling with respect to the system size for alanine helical chain test molecules. The excellent performance of CP-DMS holds even for very challenging compact three-dimensional quantum particles. While the conventional diagonalization based SCF method has difficulties optimizing electronic wave functions for CdSe quantum dots, CP-DMS shows both smooth and faster convergence.<\/jats:p>","DOI":"10.1063\/1.3155082","type":"journal-article","created":{"date-parts":[[2009,6,19]],"date-time":"2009-06-19T22:33:54Z","timestamp":1245450834000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":12,"title":["Car\u2013Parrinello density matrix search with a first principles fictitious electron mass method for electronic wave function optimization"],"prefix":"10.1063","volume":"130","author":[{"given":"Xiaosong","family":"Li","sequence":"first","affiliation":[{"name":"University of Washington Department of Chemistry, , Seattle, Washington 98195-1700, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Christopher L.","family":"Moss","sequence":"additional","affiliation":[{"name":"University of Washington Department of Chemistry, , Seattle, Washington 98195-1700, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Wenkel","family":"Liang","sequence":"additional","affiliation":[{"name":"University of Washington Department of Chemistry, , Seattle, Washington 98195-1700, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yong","family":"Feng","sequence":"additional","affiliation":[{"name":"University of Washington Department of Chemistry, , Seattle, Washington 98195-1700, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2009,6,19]]},"reference":[{"key":"2023080107442403800_c1","doi-asserted-by":"publisher","first-page":"26","DOI":"10.1109\/MCSE.2008.148","volume":"10","year":"2008","journal-title":"Comput. 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