RT Journal Article
T1 Order-N first-principles calculations with the CONQUEST code
A1 Gillan, Michael
A1 Bowler, David
A1 Sánchez Torralba, Antonio
A1 Miyazaki, Tsuyoshi
AB 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 hut clusters on Si (001). Our studies of hut clusters require structural relaxation of systems of over 20,000 atoms using electronically self-consistent density-functional theory.
PB Elsevier
SN 0010-4655
YR 2007
FD 2007
LK https://hdl.handle.net/20.500.14352/116984
UL https://hdl.handle.net/20.500.14352/116984
LA eng
NO Gillan MJ, Bowler DR, Torralba, AS, Miyazaki T, Order-N first-principles calculations with the CONQUEST code, Computer Physics Communications 177 (2007) 14–18
NO Fundación Ramón Areces
NO Royal Society
NO MEXT Ministry of Education, Culture, Sports, Science and Technology of Japan
NO EPSRC Engineering and Physical Sciences Research Council of the United Kingdom
DS Docta Complutense
RD 21 ene 2026