Materials modelling using density functional theory :
Giustino, Feliciano.
Materials modelling using density functional theory : properties and predictions / Feliciano Giustino. - 1st ed. - Oxford : Oxford University Press, 2014 - xiv, 286 p. : illustration ; 25 cm
computational materials modelling from first principles;
many-body Schrodinger equation;
density functional theory;
equilibrium structures of materials: fundamentals;
equilibrium structures of materials: calculation vs. experiment;
elastic properties of materials;
vibrations of molecules and solids;
phonons, vibrational spectroscopy and thermodynamics;
band structures and photoelectron spectroscopy;
dielectric function and optical spectra;
density functional theory and magnetic materials
9780199662432 (hbk)
Materials--Mathematical models.
Density functionals.
620.11 / G4493
Materials modelling using density functional theory : properties and predictions / Feliciano Giustino. - 1st ed. - Oxford : Oxford University Press, 2014 - xiv, 286 p. : illustration ; 25 cm
computational materials modelling from first principles;
many-body Schrodinger equation;
density functional theory;
equilibrium structures of materials: fundamentals;
equilibrium structures of materials: calculation vs. experiment;
elastic properties of materials;
vibrations of molecules and solids;
phonons, vibrational spectroscopy and thermodynamics;
band structures and photoelectron spectroscopy;
dielectric function and optical spectra;
density functional theory and magnetic materials
9780199662432 (hbk)
Materials--Mathematical models.
Density functionals.
620.11 / G4493
