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VASP offers a powerful module for performing time-dependent density-functional theory (TDDFT) or time-dependent Hartree-Fock (TDHF) calculations by solving...

Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals, Phys. Rev. Research 2, 032019...

diagonalization IBSE = 1: Time evolution IBSE, BSEPREC, NBANDSV, NBANDSO, CSHIFT, OMEGAMAX, BSE calculations, Time-dependent density-functional theory calculations...

NBANDSV, NBANDSO, CSHIFT, OMEGAMAX, BSE calculations, Time-dependent density-functional theory calculations, Bethe-Salpeter equations...

approximation. These can be evaluated using either the implemented density functional perturbation theory (LEPSILON=.TRUE.), or the GW routines. The method selected...

G. Kresse, Macroscopic dielectric function within time-dependent density functional theory—Real time evolution versus the Casida approach , J. Chem. Phys...

1 . To improve convergence to the ground-state, the charge density (and the charge density only) is mixed using a Kerker type mixing in VASP.5.3.2 and...

{\displaystyle \omega } ). This option performs a time-dependent Hartree-Fock or time-dependent density-functional-theory (TDDFT) calculation. It follows the Casida...

or density-functional-perturbation theory (DFPT) approaches, it is possible to compute the phonon dispersion relation as well as the phonon density of...

Many-body perturbation theory includes screening and renormalization effects beyond the density-functional theory (DFT). It is based on the Green's-function...

the size of the cell, etc. Different algorithms (density-functional theory, many-body perturbation theory, or molecular dynamics) require a separate optimization...

respect to a finite external electric field or by using density functional perturbation theory LEPSILON. Both LEPSILON or LCALCEPS yield the same converged...