Journal
COMPUTER PHYSICS COMMUNICATIONS
Volume 177, Issue 1-2, Pages 14-18Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cpc.2007.02.075
Keywords
first principle; electronic structure; condensed matter
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We summarize the principles underlying the CONQUEST code for first-principles modeling of systems containing many thousands of atoms. Very recent technical developments implemented in the code are outlined. We give illustrations of physical systems currently being studied with the code, ranging from biologically important molecules to Ge but clusters on Si (001). Our studies of but clusters require structural relaxation of systems of over 20,000 atoms using electronically self-consistent density-functional theory. (C) 2007 Elsevier B. V. All rights reserved.
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