Related papers: A program for 3D nuclear static and time-dependent…
Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…
Parameters of the nuclear density functional theory (DFT) models are usually adjusted to experimental data. As a result they carry certain theoretical error, which, as a consequence, carries out to the predicted quantities. In this work we…
We study dissipation and relaxation processes within the time-dependent Hartree-Fock approach using the Wigner distribution function. On the technical side we present a geometrically unrestricted framework which allows us to calculate the…
Density Functional Theory (DFT) is a powerful and accurate tool exploited in Nuclear Physics to investigate the ground-state and some collective properties of nuclei along the whole nuclear chart. Models based on DFT are, however, not…
Using the Runge-Gross theorem that establishes the foundation of Time-dependent Density Functional Theory (TDDFT) we prove that for a given electronic Hamiltonian, choice of initial state, and choice of fragmentation, there is a unique…
Nuclear density functional theory (DFT) is the only microscopic, global approach to the structure of atomic nuclei. It is used in numerous applications, from determining the limits of stability to gaining a deep understanding of the…
The time-dependent Hartree-Fock calculation with a full Skyrme energy functional has been carried out on the three-dimensional Cartesian lattice space to study E1 giant dipole resonances (GDR) in light nuclei. The outgoing boundary…
The density dependence of the nuclear symmetry energy is inspected using the Statistical Multifragmentation Model with Skyrme effective interactions. The model consistently considers the expansion of the fragments' volumes at finite…
The augmented Lagrangiam method (ALM), widely used in quantum chemistry constrained optimization problems, is applied in the context of the nuclear Density Functional Theory (DFT) in the self-consistent constrained Skyrme…
Many common Skyrme functionals present ferromagnetic instabilities or unrealistic density dependence of the spin-dependent Landau parameters. To solve these problems, we consider the Skyrme interaction as a density-functional rather than a…
The time-dependent density functional theory (TDDFT) provides a unified description of the structure and reaction. The linear approximation leads to the random-phase approximation (RPA) which is capable of describing a variety of collective…
Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate…
Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…
Density functional theory (DFT) became a universal approach to compute ground-state and excited configurations of many-electron systems held together by an external one-body potential in condensed-matter, atomic, and molecular physics. At…
Providing reliable data on the properties of atomic nuclei and infinite nuclear matter to astrophysical applications remains extremely challenging, especially when treating both properties coherently within the same framework. Methods based…
Within the framework of density functional theory (DFT), the total energy of crystal structures is calculated at zero temperature. Herein, we briefly discuss the DFT-based lattice-dynamics approach for computing crystal free energy, the…
Background: [elided for arXiv character count] Purpose: With the advancement of computational power it is now possible to undertake TDHF calculations without any symmetry assumptions and incorporate the major strides made by the nuclear…
The time-dependent version of nuclear density functional theory, using functionals derived from Skyrme interactions, is able to approximately describe nuclear dynamics. We present time-dependent results of calculations of dipole resonances,…
Imaginary-time time-dependent Density functional theory (it-TDDFT) has been proposed as an alternative method for obtaining the ground state within density functional theory (DFT) which avoids some of the difficulties with convergence…