Related papers: Classical Density Functional Theory: The Local Den…
We present a metric-space approach to quantify the performance of density-functional approximations for interacting many-body systems and to explore the validity of the Hohenberg-Kohn-type theorem on fermionic lattices. This theorem…
We prove the existence of a solution to an equation governing the number density within a compact domain of a discrete particle system for a prescribed class of particle interactions taking into account the effects of the diffusion and…
A method to determine the density and temperature of a system is proposed based on quantum fluctuations typical of Bosons in the limit where the reached temperature T is close to the critical temperature $T_c$ for a Bose condensate at a…
Simulations in the warm dense matter regime using finite temperature Kohn-Sham density functional theory (FT-KS-DFT), while frequently used, are computationally expensive due to the partial occupation of a very large number of high-energy…
A quantum model can be mapped to a classical model in one higher dimension. Here we introduce a finite-temperature correlation measure based on a reduced density matrix rho_A obtained by cutting the classical system along the imaginary time…
We discuss the local density approximation approach to calculating the ground state energy of a one-dimensional Fermi gas containing a single impurity, and compare the results with exact numerical values that we have for up to 11 particles…
An accurate analytical parametrization for the exchange-correlation free energy of the homogeneous electron gas, including interpolation for partial spin-polarization, is derived via thermodynamic analysis of recent restricted path integral…
The expression of the free energy of a liquid in terms of an explicit decomposition of the particle configurations into local coordination clusters is examined. We argue that the major contribution to the entropy associated with structural…
Classical density functional theory (DFT) is a statistical mechanical theory for calculating the density profiles of the molecules in a liquid. It is widely used, for example. to calculate the density distribution of the molecules in the…
A formulation of the density functional theory is constructed on the foundations of entropic inference. The theory is introduced as an application of maximum entropy for inhomogeneous fluids in thermal equilibrium. It is shown that entropic…
Near-critical thermodynamics in the hard-sphere (1,1) electrolyte is well described, at a classical level, by Debye-Hueckel (DH) theory with (+,-) ion pairing and dipolar-pair-ionic-fluid coupling. But DH-based theories do not address…
We consider the interacting Bose gas in the thermodynamic limit in a large box in $\R^d$ at positive temperature $1/\beta\in(0,\infty)$ with particle density $\sim\rho\in(0,\infty)$. We follow a path-integral approach and adopt from \cite…
We introduce a classical algorithm to approximate the free energy of local, translation-invariant, one-dimensional quantum systems in the thermodynamic limit of infinite chain size. While the ground state problem (i.e., the free energy at…
The thermodynamics of the inhomogeneous one-dimensional repulsive fermionic Hubbard model with parabolic confinement is studied by a density-functional theory approach, based on Mermin's generalization to finite temperatures. A…
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.…
The homogeneous electron gas (HEG) is a key ingredient in the construction of most exchange-correlation functionals of density-functional theory. Often, the energy of the HEG is parameterized as a function of its spin density $n$, leading…
Given a locally consistent set of reduced density matrices, we construct approximate density matrices which are globally consistent with the local density matrices we started from when the trial density matrix has a tree structure. We…
A novel algorithm is presented that yields precise estimates of coexisting liquid and gas densities, $\rho^{\pm}(T)$, from grand canonical Monte Carlo simulations of model fluids near criticality. The algorithm utilizes data for the…
We derive a rigorous lower bound on the average local energy for the Ising model with quenched randomness. The result is that the lower bound is given by the average local energy calculated in the absence of all interactions other than the…
The locality of thermal quantum states has emerged as a key input for applications to thermalization, response theory, and efficient simulability. Locality is either captured by the decay of correlations or by local indistinguishability,…