相关论文: Multicomponent Density-Functional Theory for Elect…

The charge density and pair correlation function of three interacting electrons confined within a two-dimensional disc-like hard wall quantum dot are calculated by full numerical diagonalization of the Hamiltonian. The formation of a…

Forty-five years after the point de d\'epart [1] of density functional theory, its applications in chemistry and the study of electronic structures keep steadily growing. However, the precise form of the energy functional in terms of the…

The derivative discontinuity is a key concept in electronic structure theory in general and density functional theory in particular. The electronic energy of a quantum system exhibits derivative discontinuities with respect to different…

A two-electron one-dimensional model of a heteroatomic molecule composed of two open-shell atoms is considered. Including only two electrons isolates and examines the effect that the highest occupied molecular orbital has on the Kohn-Sham…

The toolbox for imaging molecules is well-equipped today. Some techniques visualize the geometrical structure, others the electron density or electron orbitals. Molecules are many-body systems for which the correlation between the…

Ab initio electronic structure methods give accurate results for small systems, but do not scale well to large systems. Chemical insight tells us that molecular functional groups will behave approximately the same way in all molecules,…

The electron density of a molecule or material has recently received major attention as a target quantity of machine-learning models. A natural choice to construct a model that yields transferable and linear-scaling predictions is to…

The properties of high-density nuclear and neutron matter are studied using a relativistic mean-field approximation to the nuclear matter energy functional. Based on ideas of effective field theory, nonlinear interactions between the fields…

Electron-electron interactions and correlations form the basis of difficulties encountered in the theoretical solution of problems dealing with multi-electron systems. Accurate treatment of the electron-electron problem is likely to unravel…

We combine techniques from quantum and from classical density functional theory (DFT) to describe electron-ion mixtures. For homogeneous systems, we show how to calculate ion-ion and ion-electron correlation functions within Chihara's…

We construct a density functional theory for two-dimension electron (hole) gases subjected to both strong magnetic fields and external potentials. In particular, we are focused on regimes near even-denominator filling factors, in which the…

We investigate an extension of excited state mean-field theory in which the energy expression is augmented with density functional components in an effort to include the effects of weak electron correlations. The approach remains…

This article presents a systematic theoretical enquiry concerning the conceptual foundations and the nature of phonon-mediated electron-electron interactions. Starting from the fundamental many-body Hamiltonian, we propose a simple scheme…

We describe how density-functional theory, well-known for its many uses in ab initio calculations of electronic structure, can be used to study the ground state of inhomogeneous model Hamiltonians. The basic ideas and concepts are discussed…

We present analytic expressions for the exact density functional and Kohn-Sham Hamiltonian of simple tight-binding models of correlated electrons. These are the single- and double-site versions of the Anderson, Hubbard and spinless fermion…

Homogeneous electron and nuclear gases are transformed to a localized trial density in absolute coordinates of the multi-component hamiltonian to determine the stability of forming bound states. Regions of stability were found both at the…

By extrapolating the energies of non-relativistic atoms and their ions with up to 3000 electrons within Kohn-Sham density functional theory, we find that the ionization potential remains finite and increases across a row, even as…

The fission process is a fascinating phenomenon in which the atomic nucleus, a compact self-bound mesoscopic system, undergoes a spontaneous or induced quantum transition into two or more fragments. A predictive, accurate and precise…

We develop a semiclassical density functional theory in the context of quantum dots. Coulomb blockade conductance oscillations have been measured in several experiments using nanostructured quantum dots. The statistical properties of these…

By splitting the Coulomb interaction into long-range and short-range components, we decompose the energy of a quantum electronic system into long-range and short-range contributions. We show that the long-range part of the energy can be…