01945cam a2200337 a 4500 EUN.eunm005607 20170403084105.0 080902s2009####njua#####b####001#0#eng## 2008038603 9780470373170 (ISBN-13) 0470373172 DLC eng DLC BTCTA YDXCP OSU CDX C#P BWX HEBIS DEBBG UWW OCL EUM OCL DLC QC20.7.D43 S55 2009 530.144 21 530.14/4 22 UL 2000 rvk VE 5650 rvk Sholl, David S. Density functional theory : a practical introduction / David S. Sholl, Janice A. Steckel. Hoboken, N.J. : Wiley, c2009. xii, 238 p. : il. ; 25 cm. Incluye referencias bibliográficas e índice. What Is Density Functional Theory? -- DFT Calculations for Simple Solids -- Nuts and Bolts of DFT Calculations -- DFT Calculations for Surfaces of Solids -- DFT Calculations of Vibrational Frequencies -- Calculating Rates of Chemical Processes Using Transition State Theory -- Equilibrium Phase Diagrams from Ab Initio Thermodynamics -- Electronic Structure and Magnetic Properties -- Ab Initio Molecular Dynamics -- Accuracy and Methods beyond "Standard" Calculations. This work provides a brief, readable introduction to the key concepts and practical applications of DFT, at a level suitable for individuals who have never performed DFT calculations before. It includes worked examples and problems sets which will test the reader's ability to apply what they've learned. Física. unbist Física matemática. unbist Funcionales de densidad Química cuántica Steckel, Janice A. Tabla de contenido http://www.loc.gov/catdir/toc/ecip0827/2008038603.html AR-BaUNS BIB. CENTRAL - Sector A 530.144 Sh74 124697/014