Related papers: Fusion using time-dependent density-constrained DF…
Density functional theory (DFT) is an incredible success story. The low computational cost, combined with useful (but not yet chemical) accuracy, has made DFT a standard technique in most branches of chemistry and materials science.…
Density-corrected density functional theory (DC-DFT) is enjoying substantial success in improving semilocal DFT calculations in a wide variety of chemical problems. This paper provides the formal theoretical framework and assumptions for…
Nuclear density functional theory (DFT) is the tool of choice in describing properties of complex nuclei and intricate phases of bulk nucleonic matter. It is a microscopic approach based on an energy density functional representing the…
We provide a microscopic description of the fusion reactions between $^{40,48}$Ca and $^{78}$Ni. The internuclear potentials are obtained using the density-constrained (DC) time-dependent Hartree-Fock (TDHF) approach and fusion cross…
An approximate solution to the time-dependent density functional theory (TDDFT) response equations for finite systems is developed, yielding corrections to the single-pole approximation. These explain why allowed Kohn-Sham transition…
We present the extension of Frozen Density Embedding (FDE) theory to real-time Time Dependent Density Functional Theory (rt-TDDFT). FDE a is DFT-in-DFT embedding method that allows to partition a larger Kohn-Sham system into a set of…
This chapter provides a basic introduction to excited-state extensions of density functional theory (DFT), including time-dependent (TD-)DFT in both its linear-response and its explicitly time-dependent formulations. As applied to the…
This paper studies the performance of time-dependent density-functional theory (TDDFT) for calculating the dielectric function of semiconductors and insulators at finite momentum transfer, comparing against the standard Bethe-Salpeter…
Background: Heavy-ion fusion reactions involving heavy nuclei at energies around the Coulomb barrier exhibit fusion hindrance, where the probability of compound nucleus formation is strongly hindered compared with that in light- and…
DFT is used throughout nanoscience, especially when modeling spin-dependent properties that are important in spintronics. But standard quantum chemical methods (both CCSD(T) and self-consistent semilocal density functional calculations)…
Using the dinuclear system concept we present calculations of production cross sections for the heaviest nuclei. The obtained results are in a good agreement with the experimental data. The experimentally observed rapid fall-off of the…
The double folding (DF) approach is one of the widely used methods for finding nucleus-nucleus interaction potential. In the present work, the influence of the nuclear matter density on the DF potential and on the Coulomb barrier parameters…
We analyze the details of mass exchange in the vicinity of the Coulomb barrier for heavy-ion collisions involving neutron-rich nuclei using the time-dependent Hartree-Fock (TDHF) theory. We discuss the time-dependence of transfer and show…
We present the TDDFT+Langevin model that incorporates microscopic time-dependent density function theory (TDDFT) with macroscopic Langevin model. By extracting the energy-dependent dissipation effect from the TDDFT dynamics, quantum effects…
We have recently developed a method based on relativistic time-dependent density functional theory (TD-DFT) that allows the calculation of electronic spectra in solution (Creutzberg, Hedeg{\aa}rd, J. Chem. Theory Comput.18, 2022, 3671).…
Energy transfer processes from a high-intensity ultrashort laser pulse to electrons in simple dielectrics, silicon, diamond, and $\alpha$-quartz are theoretically investigated by first-principles calculations based on time-dependent density…
Background: Nuclear fission is a complex large-amplitude collective decay mode in heavy nuclei. Microscopic density functional studies of fission have previously concentrated on adiabatic approaches based on constrained static calculations…
Constrained density functional theory (cDFT) is a versatile electronic structure method that enables ground-state calculations to be performed subject to physical constraints. It thereby broadens their applicability and utility. Automated…
This paper introduces a spectral analysis of time-seires data derived from real-time time-dependent density functional theory (TDDFT) using Singular Spectrum Analysis (SSA). TDDFT is a robust method for obtaining molecular excited states…
The density functional theory (DFT) is based on the existence and uniqueness of a universal functional $E[\rho]$, which determines the dependence of the total energy on single-particle density distributions. However, DFT says nothing about…