Related papers: Fusion using time-dependent density-constrained DF…
We have recently put forward a steady-state density functional theory (i-DFT) to calculate the transport coefficients of quantum junctions. Within i-DFT it is possible to obtain the steady density on and the steady current through an…
Fusion of very neutron rich nuclei may be important to determine the composition and heating of the crust of accreting neutron stars. Fusion cross sections are calculated using time-dependent Hartree-Fock theory coupled with…
We show that the microscopic TDHF approach provides an important tool to shed some light on the nuclear dynamics leading to the formation of superheavy elements. In particular, we discuss studying quasifission dynamics and calculating…
We have extended significantly the microscopic description of the fission process by examining a larger set of observables. We extract neutron and proton numbers of fission fragments, their spins and fission fragment relative orbital…
To examine the applicability of the time-dependent density-functional theory (TDDFT) for treating the electron-nucleus coupling in excited states, we calculate the strength distribution associated with the pi-pi* transition in ethylene. The…
Photo-active systems are characterized by their capacity of absorbing light energy and transforming it. Usually, more than one chromophore is involved in the light absorption and excitation transport processes in complex systems.…
We describe the inclusion of electrodynamic fields in Time-Dependent Density Functional Theory (TDDFT) by incorporating both the induced scalar and vector potentials within the time-dependent Kohn-Sham equation. The Hamiltonian is described…
We discuss the applicability of the Wong formula for fusion cross sections in a single-channel problem. To this end, we carry out a systematic study and compare the approximate fusion cross sections with the exact results in a wide mass…
Optical properties of symmetry-forbidden pi-pi transitions in benzene are calculated with the time-dependent density functional theory (TDDFT), using an adiabatic LDA functional. Quantities calculated are the envelopes of the Franck-Condon…
Real time, density matrix based, time dependent density functional theory proceeds through the propagation of the density matrix, as opposed to the Kohn-Sham orbitals. It is possible to reduce the computational workload by imposing spatial…
We explore the merits of linear-response range-separated time-dependent density-functional theory (TDDFT) for the calculation of photoionization spectra. We consider two variants of range-separated TDDFT, namely the timedependent…
Due to its favorable computational efficiency time-dependent (TD) density functional theory (DFT) enables the prediction of electronic spectra in a high-throughput manner across chemical space. Its predictions, however, can be quite…
Spectroscopies that probe electronic excitations from core levels into unoccupied orbitals, such as X-ray absorption spectroscopy and electron energy loss spectroscopy, are widely used to gain insight into the electronic and chemical…
The standard theory of nuclear fusion rates in a strongly interacting plasma can be (correctly) derived only when the energy release, Q, is large compared to other energies in the problem. We exhibit a result for rates that provides a basis…
Determining the interaction strength between proteins and small molecules is key to analyzing their biological function. Quantum-mechanical calculations such as \emph{Density Functional Theory} (DFT) give accurate and theoretically…
Excitation energies of light-emitting organic conjugated polymers have been investigated with time-dependent density functional theory (TDDFT) within the adiabatic approximation for the dynamical exchange-correlation potential. Our…
The time-dependent density functional theory (TDDFT) is the leading computationally feasible theory to treat excitations by strong electromagnetic fields. Here the theory is applied to coherent optical phonon generation produced by intense…
This review is based on lectures given by the author at the Enrico Fermi Summer School in Varenna. It presents the basics of Density Functional Theory (DFT) for Fermi superfluids, with particular emphasis on nuclear systems. Special…
Many application models in quantum physics and chemistry require to control multi-electron systems to achieve a desired target configuration. This challenging task appears possible in the framework of time-dependent density functional…
Based on classical density functional theory (DFT), we investigate the demixing phase transition of a two-dimensional, binary Heisenberg fluid mixture. The particles in the mixture are modeled as Gaussian soft spheres, where one component…