Global Minimum Determination of the Born-Oppenheimer Surface within Density Functional Theory

Journal Article · Fri Jul 29 00:00:00 EDT 2005 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.95.055501· OSTI ID:20699265

Goedecker, Stefan; Hellmann, Waldemar; Lenosky, Thomas ^[1]

---

1. Institut fuer Physik, Universitaet Basel, Klingelbergstrasse 82, 4056 Basel (Switzerland)

We present a novel method, which we refer to as the dual minima hopping method, that allows us to find the global minimum of the potential energy surface (PES) within density functional theory for systems where a fast but less accurate calculation of the PES is possible. This method can rapidly find the ground state configuration of clusters and other complex systems with present day computer power by performing a systematic search. We apply the new method to silicon clusters. Even though these systems have already been extensively studied by other methods, we find new global minimum candidates for Si{sub 16} and Si{sub 19}, as well as new low-lying isomers for Si{sub 16}, Si{sub 17}, and Si{sub 18}.

• OSTI ID: 20699265
• Journal Information: Physical Review Letters, Vol. 95, Issue 5; Other Information: DOI: 10.1103/PhysRevLett.95.055501; (c) 2005 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 0031-9007
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ATOMIC CLUSTERS
BORN-OPPENHEIMER APPROXIMATION
DENSITY FUNCTIONAL METHOD
GROUND STATES
ISOMERS
POTENTIAL ENERGY
SILICON