相关论文: Microscopically-constrained Fock energy density fu…

The exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional of the electronic density and the Kohn-Sham orbitals. An alternative to Kohn-Sham theory is to express the energy as a functional of the…

Calculations for infinite nuclear matter with realistic nucleon-nucleon interactions suggest that the isoscalar effective mass of a nucleon at the saturation density, m*/m, equals 0.8 +/- 0.1. This result is at variance with empirical data…

Nuclear matter is studied within the Density Functional Theory (DFT) framework. Our method employs a finite number of nucleons in a box subject to periodic boundary conditions, in order to simulate infinite matter and study its response to…

Ensemble density functional theory (EDFT) is a promising alternative to time-dependent density functional theory for computing electronic excitation energies. Using coordinate scaling, we prove several fundamental exact conditions in EDFT…

A recent calculation of the nuclear energy density functional from chiral two- and three-nucleon forces is extended to the isovector terms pertaining to different proton and neutron densities. An improved density-matrix expansion is adapted…

The density dependent term in Skyrme forces is essential, which simulates three-body and many-body correlations beyond the low-momentum two-body interaction. We speculate that a single density term may be insufficient and a higher-order…

Fusion barriers are determined in the framework of the Skyrme energy-density functional together with the semi-classical approach known as the Extended Thomas-Fermi method. The barriers obtained in this way with the Skyrme interaction SkM*…

Results for the antinucleon-nucleon ($\bar NN$) interaction obtained at next-to-next-to-next-to-leading order in chiral effective field theory (EFT) are reported. A new local regularization scheme is used for the pion-exchange contributions…

We re-adapt a spectral renormalization method, introduced in nonlinear optics, to solve the Kohn-Sham (KS) equations of density functional theory (DFT), with a focus on functionals based on the strictly-correlated electrons (SCE) regime,…

We show that single-particle energies in doubly magic nuclei depend almost linearly on the coupling constants of the nuclear energy density functional. Therefore, they can be very well characterized by the linear regression coefficients,…

A system of soft ellipsoid molecules confined between two planar walls is studied using classical Density Functional Theory (DFT). Both the isotropic and nematic phases are considered. The excess free energy is evaluated using two different…

From the subsubleading chiral three-nucleon force [intermediate-range contributions, published in Phys. Rev. C\,87, 054007 (2013)] a density-dependent NN-interaction $V_\text{med}$ is derived in isospin-symmetric nuclear matter. Following…

We showcase the advantages of orbital-free density-potential functional theory (DPFT), a more flexible variant of Hohenberg-Kohn density functional theory. DPFT resolves the usual trouble with the gradient-expanded kinetic energy functional…

We present an accurate, efficient and massively parallel finite-element code, DFT-FE, for large-scale ab-initio calculations (reaching $\sim 100,000$ electrons) using Kohn-Sham density functional theory (DFT). DFT-FE is based on a local…

We study a particular class of relativistic nuclear energy density functionals in which only nucleon degrees of freedom are explicitly used in the construction of effective interaction terms. Short-distance (high-momentum) correlations, as…

The recent progress in the studies of nuclear charge-exchange excitations with localized covariant density functional theory is briefly presented, by taking the fine structure of spin-dipole excitations in 16O as an example. It is shown…

Recent astronomical observations, nuclear-reaction experiments, and microscopic calculations have placed new constraints on the nuclear equation of state (EoS) and revealed that most nuclear structure models fail to satisfy those…

Extending density functional theory (DFT) to an {\it ab initio} orbital functional theory (OFT) requires new methodology for nonlocal exchange and correlation potentials. This paper describes such modifications to a standard Dirac-Slater…

Configuration mixing calculations performed in terms of the Skyrme/Gogny Energy Density Functional (EDF) rely on extending the Single-Reference energy functional into non-diagonal EDF kernels. The standard way to do so, based on an analogy…

In spite of numerous scientific and practical applications, there is still no comprehensive theoretical description of the nuclear fission process based solely on protons, neutrons and their interactions. The most advanced simulations of…