01778nam a2200289 a 4500 vtls000043298 KUKTEM 20251117150454.0 090904t2009 njuda 001 0 eng d 0470373172 9780470373170 201107132350 VLOAD 201010141625 jamie 201010071249 Fida 200909040958 shikin 200909040958 shikin UMP QC20.7 .D43 S56 2009 Sholl, David S. Density functional theory : a practical introduction / David S. Sholl and Jan Stecket Hoboken, N.J. : Wiley, c2009 xii, 238 p. : ill. ; 25 cm. Includes bibliographical references and index 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 Density functionals Mathematical physics Quantum chemistry Steckel, Janice A. 0 0 0 0 10000 10000 2019-09-04 347.83 0 QC20.7 .D43 S56 2009 0000050433 2019-09-04 00:00:00 1 347.83 2019-09-04 OPEN 0 0 0 0 10000 10000 2019-09-04 347.83 0 QC20.7 .D43 S56 2009 0000050837 2019-09-04 00:00:00 2 347.83 2019-09-04 OPEN C.2 VIRTUA40 59051 59057 VTLSSORT0080*0200*0201*0400*0900*1000*2450*2600*3000*5040*5050*5200*6500*6501*6502*7000*9991