(Downloads - 0)
For more info about our services contact : help@bestpfe.com
Table of contents
Introduction
1 Review of density-functional theory and hybrid methods
1.1 Schrodinger equation
1.2 Density-functional theory
1.2.1 Hohenberg-Kohn theorems
1.2.2 Kohn-Sham approach
1.2.3 Some approximated functionals
1.3 Range-separated hybrid approximations
2 Basis convergence of range-separated density-functional theory
3 Self-consistent double-hybrid density-functional theory using the optimized- eective-potential method
4 Study of the short-range exchange-correlation kernel
4.1 Introduction
4.2 Review on time-dependent density-functional theory
4.2.1 Time-dependent Schrodinger equation for many-electron systems
4.2.2 Time-dependent density-functional theory: the Kohn-Sham formalism
4.2.3 Linear-response
4.2.4 Range-separated TDDFT
4.3 Study of the short-range exchange kernel
4.3.1 Range-separated time-dependent exact-exchange method
4.3.2 Short-range exact-exchange kernel
4.4 Asymptotic expansion with respect to the range-separation parameter of the short-range exchange kernel
4.4.1 Leading-order contribution
4.4.2 Next-order contribution
4.4.3 Examples of H2 and He
4.5 Study of the exact frequency-dependent correlation kernel
4.5.1 FCI of H2 in minimal basis set
4.5.2 Calculation of the linear-response function
4.5.3 Derivation of the exact short-range correlation kernel
4.5.4 Calculations on H2 in STO-3G basis
4.6 Conclusion
Conclusion
A Additional results for the basis-set convergence of the long-range correlation energy
A.1 Convergence of the correlation energy including core electrons
A.2 Extrapolation scheme
B Derivation of the exact-exchange kernel
Resume en francais
