TDDFTTime-Dependent Density Functional Theory
TDDFTTime-Dependent Density-Functional Theory
References in periodicals archive ?
The TDDFT, which has been used to study systems of increasing complexity due to its relatively low computational cost and also to include in its formalism the electron correlation effects, this method gives a better account of the excitation energy and even oscillator strength but it is not perfect for determining the gap energy.
The CASSCF, TDDFT and CIS levels of theories were used to study electronically excited singlet state properties of hypoxanthine.
The developed algorithms will be delivered within renowned European open-source TDDFT codes.