LEADER 03504nam 2200505 a 450 001 9910967334903321 005 20251116134137.0 010 $a9783527675746 010 $a3527675744 010 $a9783527676729 010 $a3527676724 010 $a9783527675326 010 $a3527675329 035 $a(CKB)24989734200041 035 $a(Au-PeEL)EBL1315867 035 $a(CaPaEBR)ebr10734603 035 $a(CaONFJC)MIL505063 035 $a(MiAaPQ)EBC1315867 035 $a(OCoLC)853364772 035 $a(Perlego)1001270 035 $a(EXLCZ)9924989734200041 100 $a20130802d2013 uy 0 101 0 $ager 135 $aur||||||||||| 200 10$aQuantum Monte-Carlo programming $efor atoms, molecules, clusters, and solids /$fWolfgang Schattke and Ricardo Diez Muino 210 $aWeinheim an der Bergstrasse, Germany $cWiley-VCH$dc2013 215 $a1 online resource (xii, 279 p.) $cill., graphs 320 $aIncludes bibliographical references and index. 330 8 $aQuantum Monte Carlo is a large class of computer algorithms that simulate quantum systems to solve many body systems in order to investigate the electronic structure of many-body systems. This book presents a numeric approach to determine the electronic structure of atoms, molecules and solids. Because of the simplicity of its theoretical concept, the authors focus on the variational Quantum-Monte-Carlo (VQMC) scheme. The reader is enabled to proceed from simple examples as the hydrogen atom to advanced ones as the Lithium solid. Several intermediate steps cover the Hydrogen molecule, how to deal with a two electron systems, going over to three electrons, and expanding to an arbitrary number of electrons to finally treat the three-dimensional periodic array of Lithium atoms in a crystal. The exmples in the field of VQMC are followed by the subject of diffusion Monte-Calro (DMC) which covers a common example, the harmonic ascillator. The book is unique as it provides both theory and numerical programs. It includes rather practical advices to do what is usually described in a theoretical textbook, and presents in more detail the physical understanding of what the manual of a code usually promises as result. Detailed derivations can be found at the appendix, and the references are chosen with respect to their use for specifying details or getting an deeper understanding. The authors address an introductory readership in condensed matter physics, computational phyiscs, chemistry and materials science. As the text is intended to open the reader's view towards various possibilities of choices of computing schemes connected with the method of QMC, it might also become a welcome literature for researchers who would like to know more about QMC methods. The book is accompanied with a collection of programs, routines, and data. To download the codes, please follow http://www.wiley-vch.de/books/sample/3527408517_codes.tar.gz 606 $aDensity functionals 606 $aMaterials science$xMathematics 606 $aMonte Carlo method 615 0$aDensity functionals. 615 0$aMaterials science$xMathematics. 615 0$aMonte Carlo method. 676 $a620.1101518282 700 $aSchattke$b Wolfgang$01812961 701 $aDi?ez Muin?o$b Ricardo$01601894 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910967334903321 996 $aQuantum Monte-Carlo programming$94365655 997 $aUNINA