相关论文: Nuclear cusps and singularities in the non-additiv…

In contrast to the original Kohn-Sham (KS) formalism, we propose a density functional theory (DFT) with fractional orbital occupations for the study of ground states of many-electron systems, wherein strong static correlation is shown to be…

A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron density in terms of non-interacting, atom-localized orbitals.…

One of the central problems in quantum mechanics is to determine the ground state properties of a system of electrons interacting via the Coulomb potential. Since its introduction by Hohenberg, Kohn, and Sham, Density Functional Theory…

We have shown by using the exact solutions for the two-electron system in a parabolic confinement and a homogeneous magnetic field [ M.Taut, J Phys.A{\bf 27}, 1045 (1994) ] that both exact densities (charge- and the paramagnetic current…

We discuss the construction of a nuclear Energy Density Functional (EDF) from ab initio calculations, and we advocate the need of a methodical approach that is free from ad hoc assumptions. The equations of state (EoS) of symmetric nuclear…

Density Functional Theory's Kohn-Sham (KS) potential emerges as the minimizing effective potential in an unconstrained variational scheme that does not involve fixing the unknown single-electron density. The physical content behind the…

In perturbation theory, the spectral densities of two-point functions develop non-integrable threshold singularities at higher orders. In QCD, such singularities emerge when calculating the diagrams in terms of the pole quark mass, and they…

The electric dipole polarizability $\alpha_D$ and the neutron skin thickness $\Delta R_{np}$ of $^{208}\mathrm{Pb}$ are two powerful and clean probes to constrain the symmetry energy at subsaturation density. Within the framework of the…

The temperature dependence of the volume and surface components of the nuclear symmetry energy (NSE) and their ratio is investigated in the framework of the local density approximation (LDA). The results of these quantities for finite…

We show that deep neural networks can be integrated into, or fully replace, the Kohn-Sham density functional theory scheme for multi-electron systems in simple harmonic oscillator and random external potentials with no feature engineering.…

A bivariate perspective on Kohn-Sham density functional theory is proposed, treating potential and density as simultaneous independent variables, and used to make fruitful connection between Lieb's rigorous foundational framework and…

Modeling many-body quantum systems with strong interactions is one of the core challenges of modern physics. A range of methods has been developed to approach this task, each with its own idiosyncrasies, approximations, and realm of…

Using a simplified one-dimensional model of a diatomic molecule, the associated interacting density and corresponding Kohn-Sham potential have been obtained analytically for all fractional molecule occupancies $N$ between 0 and 2. For the…

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 present the covariance analysis of two successful nuclear energy density functionals, (i) a non-relativistic Skyrme functional built from a zero-range effective interaction, and (ii) a relativistic nuclear energy density functional based…

Previous experiments and numerical simulations have revealed that a limited number of two- and three-dimensional particle systems contract in volume upon heating isobarically. This anomalous phenomenon is known as negative thermal expansion…

The derivative discontinuity of the exchange-correlation functional of density-functional theory is cast as the difference of two types of electron affinities. We show that standard Kohn-Sham calculations can be used to calculate both…

Density functional theory together with the Kohn-Sham scheme represent an efficient framework to recover the ground state density and energy of a many-body quantum system from an auxiliary ``non-interacting'' system (one-body with a local…

We describe a massively parallel implementation of the recently developed discontinuous Galerkin density functional theory (DGDFT) [J. Comput. Phys. 2012, 231, 2140] method, for efficient large-scale Kohn-Sham DFT based electronic structure…

The atomization energies of molecules from first-principles density functional approximations improve from the local spin-density approximation (LSDA) to the Perdew-Burke-Ernzerhof (PBE)) generalized gradient approximation (GGA) to the…