## Abstract Three different forms of perturbation theories, variational perturbation, finite perturbation and secondβorder, are evaluated regarding their value for calculation of electronic polarizabilities of small and intermediate size molecules. It is concluded that with the practical constraint
Application of density-functional perturbation theory to calculate nonlinear polarizabilities of helium-like systems
β Scribed by Arup Banerjee; Manoj K Harbola
- Publisher
- Springer-Verlag
- Year
- 1997
- Tongue
- English
- Weight
- 332 KB
- Volume
- 49
- Category
- Article
- ISSN
- 0304-4289
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract Ewald summation is used to apply semiempirical longβrange dispersion corrections (Grimme, J Comput Chem 2006, 27, 1787; 2004, 25, 1463) to periodic systems in density functional theory. Using the parameters determined before for molecules and the PerdewβBurkeβErnzerhof functional, struc
We document recent improvements in the efficiency of our implementation in the Amsterdam Density Functional program (ADF) of the response equations in time-dependent density functional theory (TDDFT). Applications to quasi one-dimensional polyene chains and to three-dimensional water clusters show t