相关论文: Implicit Density Functional Theory
The exact universal functional of integer charge leads to an extension to fractional charge asymptotically when it is applied to a system made of asymptotically separated densities. The extended functional is asymptotically local and is…
We study the ground-state energy of one-dimensional, non-interacting fermions subject to an external potential in the thermodynamic limit. To this end, we fix some (Fermi) energy $\nu>0$, confine fermions with total energy below $\nu$…
We use two fundamental theoretical frameworks to study the finite-size (shell) properties of the unitary gas in a periodic box: 1) an ab initio Quantum Monte Carlo (QMC) calculation for boxes containing 4 to 130 particles provides a precise…
Using anyon-fermion mapping method, we investigate the ground state properties of hard-core anyons confined in a one-dimensional harmonic trap. The concise analytical formula of the reduced one-body density matrix are obtained. Basing on…
Density functional theory offers a very accurate way of computing materials properties from first principles. However, it is too expensive for modelling large-scale molecular systems whose properties are, in contrast, computed using…
In this work, we put forward the theoretical foundation toward thermodynamics of quantum impurity systems measurable in experiments. The theoretical developments involve the identifications on two types of thermodynamic entanglement…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
We analyze free energy functionals for macroscopic models of multi-agent systems interacting via pairwise attractive forces and localized repulsion. The repulsion at the level of the continuous description is modeled by pressure-related…
Interacting electrons in a semiconductor quantum dot at strong magnetic fields exhibit a rich set of states, including correlated quantum fluids and crystallites of various symmetries. We develop in this paper a perturbative scheme based on…
A field theory is studied where the consistency condition of equations of motion dictates strong correlation between states of "primordial" fermion fields and local value of the dark energy. In regime of the fermion densities typical for…
We start from a Hamiltonian describing non-interacting fermions and add bosons to the model, with a Jaynes-Cummings-like interaction between the bosons and fermions. Because of the specific form of the interaction the model can be solved…
We propose and work out a reduced density matrix functional theory (RDMFT) for calculating energies of eigenstates of interacting many-electron systems beyond the ground state. Various obstacles which historically have doomed such an…
On the basis of a microscopic model of self-consistent field, the thermodynamics of the many-particle Fermi system at finite temperatures with account of three-body interactions is built and the quasiparticle equations of motion are…
We show that Csanyi's and Arias' energy functional of the reduced one-particle density matrix is bounded from below by the M\"uller functional and bounded from above by the Hartree-Fock functional. We use this fact to derive an asymptotic…
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…
Density Functional Theory relies on universal functionals characteristic of a given system. Those functionals in general are different for the electron gas and for jellium (electron gas with uniform background). However, jellium is…
We study the interactions between two negatively charged macroscopic surfaces confining positive counterions. A density-functional approach is introduced which, besides the usual mean-field interactions, takes into account the correlations…
A system of N interacting bosons or fermions in a two-dimensional harmonic potential (or, equivalently, magnetic field) whose states are projected onto the lowest Landau level is considered. Generic expressions are derived for matrix…
The reduced density matrix of an interacting system can be used as the basis for a truncation scheme, or in an unbiased method to discover the strongest kind of correlation in the ground state. In this paper, we investigate the structure of…
The ground state geometries of some small clusters have been obtained via ab initio molecular dynamical simulations by employing density based energy functionals. The approximate kinetic energy functionals that have been employed are the…