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turboTDDFT 2.0 Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory

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turboTDDFT 2.0 Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory

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Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case

Bridging Static and Dynamical Descriptions of Chemical Reactions: An ab Initio Study of CO2 Interacting with Water Molecules

Charge trapping in substoichiometric germanium oxide

Local control theory in trajectory-based nonadiabatic dynamics

Photophysics and Photochemistry from First Principles

Nonadiabatic coupling vectors for excited states within time-dependent density functional theory in the Tamm-Dancoff approximation and beyond

Optical properties of clusters and molecules from real-time time-dependent density functional theory using a self-consistent field

Band offsets at the Ge/GeO2 interface through hybrid density functionals

Hybrid-functional calculations with plane-wave basis sets: Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels

Development of a non-adiabatic ab initio molecular dynamics method and its application to photodynamical processes