acta physica slovaca

Acta Physica Slovaca 57, No.1, 1-175 (2007) (175 pages)

Computer simulations for the nano-scale

Ivan Štich
   Center for Computational Materials Science (CCMS),
   Department of Physics Faculty of Electrical Engineering and Information
   Technology Slovak University of Technology, Ilkovičova 3, SK-812 19 Bratislava, Slovakia

Full text: ::pdf :: (received 10.1.2007, accepted 17.1.2007)

Abstract: A review of methods for computations for the nano-scale is presented. The paper should provide a convenient starting point into computations for the nano-scale as well as a more in depth presentation for those already working in the field of atomic/molecular-scale modeling. The argument is divided in chapters covering the methods for description of the (i) electrons, (ii) ions, and (iii) techniques for efficient solving of the underlying equations. A fairly broad view is taken covering the Hartree-Fock approximation, density functional techniques and quantum Monte-Carlo techniques for electrons. The customary quantum chemistry methods, such as post Hartree-Fock techniques, are only briefly mentioned. Description of both classical and quantum ions is presented. The techniques cover Ehrenfest, Born-Oppenheimer, and Car-Parrinello dynamics. The strong and weak points of both principal and technical nature are analyzed. In the second part we introduce a number of applications to demonstrate the different approximations and techniques introduced in the first part. They cover a wide range of applications such as non-simple liquids, surfaces, molecule-surface interactions, applications in nanotechnology, etc. These more in depth presentations, while certainly not exhaustive, should provide information on technical aspects of the simulations, typical parameters used, and ways of analysis of the huge amounts of data generated in these large-scale supercomputer simulations.

PACS: 07.05Tp, 71.15Pd, 71.15Mb, 02.70Ss
Keywords: Computer simulation, Condensed systems, Electronic structure, Computational statistical mechanics, Supercomputing

About author: Prof. Ivan Štich, PhD., is head of the CCMS (Center for Computational Materials Science) at the Department of Physics, Faculty of Electrical Engineering and Information Technology, Slovak University of Technology in Bratislava. Graduated in condensed matter physics at the Slovak University of Technology in 1983, he got his PhD. degree in 1989 from the International School for Advanced Studies in Trieste, Italy. He was among the very first PhD. students of the famous Trieste group of Car and Parrinello, the founders of the Car-Parrinello method. 1990-1994 his professional carrier continued at the Cavendish Laboratory, University of Cambridge, UK, where he was involved in large-scale computational projects using parallel supercomputing. He was part of the team, which in 1991, for the first time, parallelized the plane wave pseudopotential electronic structure codes and performed the first truly large-scale ab initio calculations. In 1994 he moved to Tsukuba, Japan, to join the Joint Research Center for Atom Technology in the capacity of head of the group of exotic materials. He returned to the Slovak University of Technology in 1997. He got the Doctor of Sciences degree in 2001 and professorship in Condensed Matter Physics and Acoustics in 2003. His expertise covers computational electronic structure and statistical mechanics, nanotechnology, surface science, cluster physics and chemistry, heterogeneous catalysis, and computational physics in general. He published around 80 papers, most of which appeared in prestigious journals, have received international acclaim and are widely cited (around 2500 citations). The CCMS laboratory is a small-scale large impact laboratory, which participated in a number of international (Japan, China, U.S.A. Volkswagenstiftung, etc.) and national (two APVV projects) projects. I. Štich is member of the American Physical Society and referee for a number of first class international journals (PRB, PRL, Europhys. Lett. Surf. Sci., Nanotechnology, etc.)

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