The dynamics of low-energy induced fission is explored using a consistent microscopic framework that combines the time-dependent generator coordinate method (TDGCM) and nuclear density functional theory (TDDFT). While former presents fully quantum mechanical approach describes entire process as an adiabatic evolution collective degrees freedom, latter models dissipative final stage by propagati...

Linear-response time-dependent density functional theory (LR-TDDFT) for core level spectroscopy using standard local functionals suffers from self-interaction error and a lack of orbital relaxation upon creation the hole. As result, LR-TDDFT calculated X-ray absorption near edge structure (XANES) spectra need to be shifted along energy axis match experimental data. We propose correction scheme ...

Quantum-mechanical calculations of chiroptical properties have rapidly become the most popular method for assigning absolute configurations (AC) of organic compounds, including natural products. Black-box time-dependent Density Functional Theory (TDDFT) calculations of electronic circular dichroism (ECD) spectra are nowadays readily accessible to nonexperts. However, an uncritical attitude may ...

We discuss possibilities and challenges for describing correlated electron and nuclear dynamics within a surface-hopping framework using time-dependent density functional theory (TDDFT) for the electron dynamics. We discuss the recent surface-hopping method proposed by Craig et al. [Phys. Rev. Lett. 95, 163001 (2005)] that is based on Kohn-Sham potential energy surfaces. Limitations of this app...

The density functional theory (DFT) has become the workhorse in electronic structure calculations. Its success derives from the ability to produce accurate results with reasonable computational effort. The drawback of the DFT is that in principle it is bound to the ground-state properties. However, the time-dependent DFT (TDDFT) extends the applicatibility of the DFT to excited states. In recen...

Reactions of O-peracylated C-(1-bromo-β-d-glucopyranosyl)formamides with thioamides furnished the corresponding glucopyranosylidene-spiro-thiazolin-4-one. While O-debenzoylations under a variety of conditions resulted in decomposition, during O-deacetylations the addition of MeOH to the thiazolinone moiety was observed, and with EtOH and water similar adducts were isolated or detected. The stru...

A fast, low memory cost, Krylov-space-based algorithm is proposed for the diagonalization of large Hamiltonian matrices required in time-dependent Hartree–Fock ~TDHF! and adiabatic time-dependent density-functional theory ~TDDFT! computations of electronic excitations. A deflection procedure based on the symplectic structure of the TDHF equations is introduced and its capability to find higher ...

Optical processes in insulators and semiconductors, including excitonic effects, can be described in principle exactly using time-dependent density-functional theory TDDFT . Starting from a linearization of the TDDFT semiconductor Bloch equations in a two-band model, we derive a simple formalism for calculating exciton binding energies. This formalism leads to a generalization of the standard W...

During the last years, we have developed nonadiabatic excited state dynamics methods based on Trajectory Surface Hopping/Linear Response Time-Dependent Density Functional Theory (TSH/LRTDDFT) and real time propagation TDDFT (PT-TDDFT) based Ehrenfest dynamics and have combined them with mixed quantum mechanical/ molecular mechanical (QM/MM) simulations to study nonadiabatic processes in complex...