عنوان
پدید آورنده
موضوع
رده
QC 20.7 .D43 S55 2009
QC
20
.
7
.
D43
S55
2009
کتابخانه
محل استقرار
electronic
Sholl, David S.
Density functional theory : a practical introduction
Hoboken, N.J.
Wiley
2009
xii, 238 p. : ill. ; 25 cm
Includes bibliographical references and index
David S. Sholl, Janice A. Steckel
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
، Density functionals
، Mathematical physics
، Quantum chemistry
QC
20
.
7
.
D43
S55
2009
AU
AU Steckel, Janice A
TI
