相关论文: Configuration mixing within the energy density fun…

The recent progress on global optimizations of covariant energy density functionals (CEDFs) and global calculations of binding energies within the covariant density functional theory (CDFT) has been analyzed and reviewed. Recently developed…

Nonlocal kinetic energy density functionals (KEDFs) with density-dependent kernels are currently the most accurate functionals available for orbital-free density functional theory (OF-DFT) calculations. However, despite advances in…

This work continues a program to systematically generalize the Skyrme Hartree-Fock method for medium and heavy nuclei by applying effective field theory (EFT) methods to Kohn-Sham density functional theory (DFT). When conventional Kohn-Sham…

We present in this paper the general framework of a method which permits to restore the rotational and particle number symmetries of wave functions obtained in Skyrme HF+BCS calculations. This restoration is nothing but a projection of…

Methods for correcting residual energy errors of configuration interaction (CI) calculations of molecules and other electronic systems are discussed based on the assumption that the energy defect can be mapped onto atomic regions. The…

A new anchor-based optimization method of defining the energy density functionals (EDFs) is proposed. In this approach, the optimization of the parameters of EDF is carried out for the selected set of spherical anchor nuclei the physical…

Due to the large value of the scattering length in nuclear systems, standard density--functional theories based on effective interactions usually fail to reproduce the nuclear Fermi liquid behavior both at very low densities and close to…

I discuss the inadequacy of the "projected density" prescription to be used in density dependent forces/functionals when calculations beyond mean field are pursued. The case of calculations aimed at the symmetry restoration of mean fields…

We derive a minimal basis of kernels furnishing the perturbative expansion of the density contrast and velocity divergence in powers of the initial density field that is applicable to cosmological models with arbitrary expansion history,…

The pairing energy density functionals (EDFs) that include the spatial derivative and kinetic terms of the pair densities are discussed. The coupling constants of the pairing EDF are adjusted to reproduce the experimental pairing rotational…

Perhaps the simplest first-principles approach to electronic structure is to fit the charge distribution of each orbital pair and use those fits wherever they appear in the entire electron-electron (EE) interaction energy. The charge…

The energy minimization involved in density functional calculations of electronic systems can be carried out using an exponential transformation that preserves the orthonormality of the orbitals. The energy of the system is then represented…

We review the notion of symmetry breaking and restoration within the frame of nuclear energy density functional methods. We focus on key differences between wave-function- and energy-functional-based methods. In particular, we point to…

Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…

Ensemble Density Functional Theory (EDFT) is a generalization of ground-state Density Functional Theory (GS DFT), which is based on an exact formal theory of finite collections of a system's ground and excited states. EDFT in various forms…

The problem of the determination of the nuclear surface and surface symmetry energy is addressed in the framework of the Extended Thomas Fermi (ETF) approximation using Skyrme functionals. We propose an analytical model for the density…

We show that within the framework of a simple local nuclear energy density functional (EDF), one can describe accurately the one-- and two--nucleon separation energies of semi--magic nuclei. While for the normal part of the EDF we use…

Over the past decade, machine learning has been successfully applied in various fields of science. In this study, we employ a deep learning method to analyze a Skyrme energy density functional (Skyrme-EDF), that is a Kohn-Sham type…

A density-matrix formalism is developed based on the one-particle density-matrix of a single-determinantal reference-state. The v-representable problem does not appear in the proposed method, nor the need to introduce functionals defined by…

The Wang-Teter-like nonlocal kinetic energy density functional (KEDF) in the framework of orbital-free density functional theory, while successful in some bulk systems, exhibits a critical Blanc-Cances instability [J. Chem. Phys. 122,…