{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,9,28]],"date-time":"2025-09-28T12:33:50Z","timestamp":1759062830459},"reference-count":26,"publisher":"Wiley","issue":"8","license":[{"start":{"date-parts":[[2004,9,7]],"date-time":"2004-09-07T00:00:00Z","timestamp":1094515200000},"content-version":"vor","delay-in-days":3690,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[1994,8]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>A new program has recently been implemented with the aim of extending quasi\u2010particle (QP) band structure calculations to polymers with larger unit cells. The theoretical background is briefly reviewed and the new algorithm described, which has been optimized for machines with vector processors. To illustrate the usefulness of this technique, calculations have been performed on polyparaphenylene (PPP) using a double\u2010zeta basis set. The calculated QP band gap between the valence and conduction bands is 2.3 eV, which compares favorably with the experimental value of 2.8 eV. The self\u2010consistent field (SCF) result with the same double\u2010zeta basis set is 8.7 eV. \u00a9 1994 by John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540150803","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T01:06:06Z","timestamp":1104627966000},"page":"814-819","source":"Crossref","is-referenced-by-count":36,"title":["New implementation of a program to calculate correlated band structures of polymers: An application to the band structure of polyparaphenylene (PPP)"],"prefix":"10.1002","volume":"15","author":[{"given":"Ian J.","family":"Palmer","sequence":"first","affiliation":[]},{"given":"Janos","family":"Ladik","sequence":"additional","affiliation":[]}],"member":"311","published-online":{"date-parts":[[2004,9,7]]},"reference":[{"key":"e_1_2_1_2_2","doi-asserted-by":"publisher","DOI":"10.1080\/00018735600101155"},{"key":"e_1_2_1_3_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.155.997"},{"key":"e_1_2_1_4_2","doi-asserted-by":"publisher","DOI":"10.1002\/qua.560010415"},{"key":"e_1_2_1_5_2","volume-title":"Lecture Notes in Chemistry 48","author":"Pisani C.","year":"1988"},{"key":"e_1_2_1_6_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.27.3506"},{"key":"e_1_2_1_7_2","doi-asserted-by":"publisher","DOI":"10.1088\/0022-3719\/18\/32\/012"},{"key":"e_1_2_1_8_2","doi-asserted-by":"publisher","DOI":"10.1002\/qua.560430206"},{"key":"e_1_2_1_9_2","doi-asserted-by":"publisher","DOI":"10.1016\/0301-0104(85)87035-X"},{"key":"e_1_2_1_10_2","doi-asserted-by":"publisher","DOI":"10.1143\/PTP.12.421"},{"key":"e_1_2_1_11_2","doi-asserted-by":"publisher","DOI":"10.1002\/9780470142554.ch4"},{"key":"e_1_2_1_12_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.46.618"},{"key":"e_1_2_1_13_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.10.2602"},{"key":"e_1_2_1_14_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.52.191"},{"key":"e_1_2_1_15_2","first-page":"187","volume-title":"Quantum Theory of Polymers as Solids","author":"Ladik J.","year":"1988"},{"key":"e_1_2_1_16_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.29.6761"},{"key":"e_1_2_1_17_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.454040"},{"key":"e_1_2_1_18_2","doi-asserted-by":"publisher","DOI":"10.1016\/0379-6779(89)90647-4"},{"key":"e_1_2_1_19_2","doi-asserted-by":"publisher","DOI":"10.1016\/0379-6779(92)90385-V"},{"key":"e_1_2_1_20_2","doi-asserted-by":"publisher","DOI":"10.1021\/j100181a031"},{"key":"e_1_2_1_21_2","first-page":"4206","volume":"55","author":"Surj\u00e1n P. 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