{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2023,9,5]],"date-time":"2023-09-05T21:06:22Z","timestamp":1693947982321},"reference-count":25,"publisher":"World Scientific Pub Co Pte Lt","issue":"05","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Theor. Comput. Chem."],"published-print":{"date-parts":[[2008,10]]},"abstract":"<jats:p> We use the elements of the single particle density matrix in the atomic orbital basis as the basic variables and the simulated annealing method as the optimization tool to locate the global minima on the potential surfaces of polythiophene and polyselenophene oligomers (PT)<jats:sub>n<\/jats:sub>, (PS)<jats:sub>n<\/jats:sub> with n up to 100. A modified version of the Su\u2013Schrieffer\u2013Heeger Hamiltonian is used to generate the PES and the unitary transformation of the density variables as the bond lengths change during random reconfiguring moves. The cost effectiveness of the method is analyzed. <\/jats:p>","DOI":"10.1142\/s0219633608004234","type":"journal-article","created":{"date-parts":[[2008,11,27]],"date-time":"2008-11-27T13:36:08Z","timestamp":1227792968000},"page":"977-987","source":"Crossref","is-referenced-by-count":10,"title":["A DENSITY-MATRIX-BASED SIMULATED ANNEALING (SA) TECHNIQUE FOR LOCATING MINIMUM ENERGY STRUCTURES ON THE NEUTRAL POLYTHIOPHENE POTENTIAL ENERGY SURFACE"],"prefix":"10.1142","volume":"07","author":[{"given":"SUBHAJIT","family":"NANDY","sequence":"first","affiliation":[{"name":"Department of Chemistry, University of Calcutta, 92 A. P. C. Road, Kolkata, 700009, India"}]},{"given":"PINAKI","family":"CHAUDHURY","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Calcutta, 92 A. P. C. Road, Kolkata, 700009, India"}]},{"given":"RAHUL","family":"SHARMA","sequence":"additional","affiliation":[{"name":"Department of Physical Chemistry, Indian Association for the Cultivation of Science, Jadavpur, Kolkata, 700032, India"}]},{"given":"S. P.","family":"BHATTACHARYYA","sequence":"additional","affiliation":[{"name":"Department of Physical Chemistry, Indian Association for the Cultivation of Science, Jadavpur, Kolkata, 700032, India"}]}],"member":"219","published-online":{"date-parts":[[2011,11,21]]},"reference":[{"key":"rf1","doi-asserted-by":"publisher","DOI":"10.1016\/0379-6779(84)90044-4"},{"key":"rf2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.30.702"},{"key":"rf3","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.63.1841"},{"key":"rf4","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.56.1862"},{"key":"rf5","doi-asserted-by":"publisher","DOI":"10.1016\/0038-1098(84)90684-7"},{"key":"rf6","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.56.671"},{"key":"rf8","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.49.979"},{"key":"rf9","doi-asserted-by":"publisher","DOI":"10.1063\/1.470065"},{"key":"rf10","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.38.4180"},{"key":"rf11","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.53.4340"},{"key":"rf12","doi-asserted-by":"publisher","DOI":"10.1021\/j100082a018"},{"key":"rf13","doi-asserted-by":"publisher","DOI":"10.1021\/ma00206a038"},{"key":"rf14","doi-asserted-by":"publisher","DOI":"10.1016\/0379-6779(95)80043-3"},{"key":"rf16","doi-asserted-by":"publisher","DOI":"10.1063\/1.2072947"},{"key":"rf17","doi-asserted-by":"publisher","DOI":"10.1063\/1.1810137"},{"key":"rf18","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.98.206406"},{"key":"rf19","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.71.205206"},{"key":"rf20","doi-asserted-by":"publisher","DOI":"10.1002\/qua.10477"},{"key":"rf21","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.42.1698"},{"key":"rf23","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.62.2499"},{"key":"rf24","doi-asserted-by":"publisher","DOI":"10.1126\/science.220.4598.671"},{"key":"rf25","doi-asserted-by":"publisher","DOI":"10.1007\/BF01009452"},{"key":"rf26","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.55.2471"},{"key":"rf27","first-page":"288","volume":"181","author":"Dutta P.","journal-title":"Chem. Phys. Lett."},{"key":"rf28","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(91)85132-G"}],"container-title":["Journal of Theoretical and Computational Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.worldscientific.com\/doi\/pdf\/10.1142\/S0219633608004234","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2019,8,7]],"date-time":"2019-08-07T12:45:28Z","timestamp":1565181928000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.worldscientific.com\/doi\/abs\/10.1142\/S0219633608004234"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2008,10]]},"references-count":25,"journal-issue":{"issue":"05","published-online":{"date-parts":[[2011,11,21]]},"published-print":{"date-parts":[[2008,10]]}},"alternative-id":["10.1142\/S0219633608004234"],"URL":"https:\/\/doi.org\/10.1142\/s0219633608004234","relation":{},"ISSN":["0219-6336","1793-6888"],"issn-type":[{"value":"0219-6336","type":"print"},{"value":"1793-6888","type":"electronic"}],"subject":[],"published":{"date-parts":[[2008,10]]}}}