Related papers: Classical Density Functional Theory: The Local Den…
A metastable state, characterized by a low degree of mass localization is identified using Density Functional Theory. This free energy minimum, located through the proper evaluation of the competing terms in the free energy functional, is…
Due to the strongly nonlocal nature of $f_{xc}({\bf r},{\bf r}',\omega)$ the {\em scalar} exchange and correlation (xc) kernel of the time-dependent density-functional theory (TDDFT), the formula for Q the friction coefficient of an…
Based on the time-dependent density-functional theory, we have derived a rigorous formula for the stopping power of an {\it interacting} electron gas for ions in the limit of low projectile velocities. If dynamical correlation between…
Identifying heterogeneous structures in glasses --- such as localized soft spots --- and understanding structure-dynamics relations in these systems remain major scientific challenges. Here we derive an exact expression for the local…
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…
In this paper we present a first-principles analysis of the nonequilibrium work distribution and the free energy difference of a quantum system interacting with a general environment (with arbitrary spectral density and for all…
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…
One-dimensional multi-component Fermi or Bose systems with strong zero-range interactions can be described in terms of local exchange coefficients and mapping the problem into a spin model is thus possible. For arbitrary external confining…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
The universal method of construction of the rigorous lower bounds to the Weizsacker energy is presented. We study a few-fermion systemat the unitarity. Upper and lower bounds to the density functional theory(DFT) ground state energy within…
We consider $N$ bosons in a box in $\mathbb {R}^d$ with volume $N/\rho$ under the influence of a mutually repellent pair potential. The particle density $\rho\in (0,\infty)$ is kept fixed. Our main result is the identification of the…
We develop a classical density functional for water which combines the White Bear fundamental-measure theory (FMT) functional for the hard sphere fluid with attractive interactions based on the Statistical Associating Fluid Theory…
We consider a quantum system consisting of a regular chain of elementary subsystems with nearest neighbor interactions and assume that the total system is in a canonical state with temperature $T$. We analyze under what condition the state…
We present a brief review of the classical density functional theory of atomic and molecular fluids. We focus on the application of the theory to the determination of the solvation properties of arbitrary molecular solutes in arbitrary…
Developing a reliable kinetic energy density functional within orbital-free density functional theory remains a long-standing challenge, particularly for atomic and molecular systems. A major difficulty lies in the absence of a systematic…
We consider a low density Bose gas interacting through a repulsive potential in the thermodynamic limit. We justify, as a rigorous lower bound, a Lee--Huang--Yang type formula for the free energy at suitably low temperatures, where the…
Living systems need to be highly responsive, and also to keep fluctuations low. These goals are incompatible in equilibrium systems due to the Fluctuation Dissipation Theorem (FDT). Here, we show that biological sensory systems, driven far…
The local time in an ensemble of particles measures the amount of time the particles spend in the vicinity of a given point in space. Here we study fluctuations of the empirical time average $R= T^{-1}\int_{0}^{T}\rho\left(x=0,t\right)\,dt$…
We discuss energy densities in the strong-interaction limit of density functional theory, deriving an exact expression within the definition (gauge) of the electrostatic potential of the exchange-correlation hole. Exact results for small…
We calculate the free energy of the quantum uniform electron gas for temperatures from near zero to 100 times the Fermi energy, approaching the classical limit. An extension of the Vashista-Singwi theory to finite temperatures and…