相关论文: Intrinsic-Density Functionals

The Hohenberg-Kohn theorem, a cornerstone of electronic density functional theory, concerns uniqueness of external potentials yielding given ground densities of an ${\mathcal N}$-body system. The problem is rigorously explored in a universe…

The universal functional of Hohenberg-Kohn is given as a coupling-constant integral over the density as a functional of the potential. Conditions are derived under which potential-functional approximations are variational. Construction via…

It is shown that the Hohenberg-Kohn lemma and theorem are direct consequences of the statement that the ground state energy (or free energy) of a system of interacting particles in an external field is a unique functional of the potential…

In the exact Kohn-Sham density-functional theory (DFT), the total energy versus the number of electrons is a series of linear segments between integer points. However, commonly used approximate density functionals produce total energies…

To obtain convergent numerical approximations without using any orthogonalization operations is of great importance in electronic structure calculations. In this paper, we propose and analyze a class of iteration schemes for the discretized…

A new class of methods is introduced for solving the Kohn-Sham equations of density functional theory, based on constructing a mapping dynamically between the Kohn-Sham system and an auxiliary system. The resulting auxiliary density…

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…

Fromager and Lasorne [Electron. Struct. 6 025002 (2024)] have recently derived an in-principle exact Kohn-Sham density functional theory (KS-DFT) of electrons and nuclei, where the nuclear density and the (so-called conditional) electronic…

Understanding the mechanisms of induced nuclear fission for a broad range of neutron energies could help resolve fundamental science issues, such as the formation of elements in the universe, but could have also a large impact on societal…

The Hohenberg-Kohn theorem of density functional theory (DFT) for the case of electrons interacting with an external magnetic field (that couples to spin only) is examined in more detail than previously. A unexpected generalization is…

We construct nuclear energy density functionals in terms of derivatives of densities up to sixth, next-to-next-to-next-to-leading order (N3LO). A phenomenological functional built in this way conforms to the ideas of the density matrix…

A variant of the basic Skyrme-Hartree-Fock (SHF) functional is considered dealing with a new form of density dependence. It employs only integer powers and thus will allow a more sound basis for projection schemes (particle number, angular…

We propose a general machine learning-based framework for building an accurate and widely-applicable energy functional within the framework of generalized Kohn-Sham density functional theory. To this end, we develop a way of training…

In the density functional (DF) theory of Kohn and Sham, the kinetic energy of the ground state of a system of noninteracting electrons in a general external field is calculated using a set of orbitals. Orbital free methods attempt to…

Two electrons at the threshold of ionization represent a severe test case for electronic structure theory. A pseudospectral method yields a very accurate density of the two-electron ion with nuclear charge close to the critical value.…

The phenomenological Skyrme energy density functional theory is one of the most popular theories for dealing with finite nuclei and infinite nuclear matter, including neutron star matter. However, the density dependence of the effective…

We propose a method for microscopic calculations of nuclear ground-state properties in the framework of density functional theory. We discuss how the density functional is equivalent to the effective action for the density, thereby…

We present an \textit{ab initio} theory for superconductors, based on a unique mapping between the statistical density operator at equilibrium, on the one hand, and the corresponding one-body reduced density matrix $\gamma$ and the…

We formulate the Kohn-Sham equations for the fractional quantum Hall effect by mapping the original electron problem into an auxiliary problem of composite fermions that experience a density dependent effective magnetic field.…

Last year, at least 30,000 scientific papers used the Kohn-Sham scheme of density functional theory to solve electronic structure problems in a wide variety of scientific fields, ranging from materials science to biochemistry to…