相关论文: Propagation of uncertainties in the nuclear DFT mo…

Multipole moments are the first order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory (DFT) prediction of molecular multipole moments thus characterizes errors in…

Sources of uncertainty are reviewed for calculated atomic and molecular data that are important for plasma modeling: atomic and molecular structure and cross sections for electron-atom, electron-molecule, and heavy particle collisions. We…

The formalism of the linear response for the Skyrme energy density functional including tensor terms derived in articles [1,2] for nuclear matter is applied here to the case of pure neutron matter. As in article [2] we present analytical…

We generate three families of extended covariant density functionals of nuclear matter that have varying slope of symmetry energy and skewness at nuclear saturation density, but otherwise share the same basic parameters (symmetry energy,…

Experiments using high-power lasers and relativistic electron beams will soon be capable of precision testing of the theory of strong-field quantum electrodynamics. The comparison between experiment and theory always occurs via numerical…

Degenerate perturbation theory from quantum mechanics is inadequate in density functional theory (DFT) because of nonlinearity in the Kohn-Sham potential. Herein, we develop the fully general perturbation theory for open-shell, degenerate…

It is shown that, contrary to widely held beliefs, the potentials of spin-density-functional theory (SDFT) are not unique functionals of the spin densities. Explicit examples of distinct sets of potentials with the same ground-state…

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…

In developing theories of nuclear binding energy such as density-functional theory, the effort required to make a fit can be daunting due to the large number of parameters that may be in the theory and the large number of nuclei in the mass…

Neutrino Deep Inelastic Scattering on nuclei is an essential process to constrain the strange quark parton distribution functions in the proton. The critical component on the way to using the neutrino DIS data in a proton PDF analysis is…

Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the…

The development of a modern and more realistic nuclear energy density functional (EDF) for accurate predictions of properties of nuclei is the subject of enhanced activity, since it is very important for the study of properties of nuclear…

Incorporating nuclear shell effects within the framework of orbital-free density functional theory (DFT) has remained a longstanding challenge in nuclear physics. While the Hohenberg-Kohn theorem formally guarantees the existence of an…

Fission resulting from collision of atomic nuclei is systematically investigated based on time-dependent density functional calculations. Time-dependent density functional theory (TDDFT) is a framework, which enables us to treat quantum…

Nucleus-nucleus optical potentials are constructed from an energy density functional approach first outlined by Brueckner et al. The interaction term of the energy density functional comes from the complex nucleon self-energy computed in…

Accurate first-principles calculations for the energies, charge distributions, and spin symmetries of many-electron systems are essential to understand and predict the electronic and structural properties of molecules and materials.…

Understanding many processes, e.g. fusion experiments, planetary interiors and dwarf stars, depends strongly on microscopic physics modeling of warm dense matter (WDM) and hot dense plasma. This complex state of matter consists of a…

Classical density functional theory (DFT) is a statistical mechanical theory for calculating the density profiles of the molecules in a liquid. It is widely used, for example. to calculate the density distribution of the molecules in the…

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…

We seek to obtain a usable form of the nuclear energy density functional that is rooted in the modern theory of nuclear forces. We thus consider a functional obtained from the density matrix expansion of local nuclear potentials from chiral…