Related papers: Potential Scaling in Density Functional Theory
In the framework of the trap-size scaling theory, we study the scaling properties of the Bose-Hubbard model in two dimensions in the presence of a trapping potential at finite temperature. In particular, we provide results for the particle…
We propose a unified scaling theory of entanglement entropy in the confinements of finite bond dimensions, dynamics and system sizes. Within the theory, the finite-entanglement scaling introduced recently is generalized to the dynamics…
The exact static and time-dependent Kohn-Sham (KS) exchange-correlation (xc) potential is extremely challenging to approximate as it is a local multiplicative potential that depends on the electron density everywhere in the system. The KS…
There are several approximations to the exchange-correlation functional in density-functional theory that accurately predict total energy-related properties of many-electron systems, such as binding energies, bond lengths, and crystal…
The tunneling potential formalism makes it easy to construct exact solutions to the vacuum decay problem in potentials with multiple fields. While some exact solutions for single-field decays were known, we present the first nontrivial…
Total energy electronic structure calculations, based on density functional theory or on the more empirical tight binding approach, are generally believed to scale as the cube of the number of electrons. By using the localisaton property of…
This note summarizes the motivation for extending current density-functional theory to include nonlocal one-electron potentials, and proposes methodology for practical calculations. The theoretical model, orbital functional theory, has been…
In the recent work of S. Sharma \emph{et al.}, (arxiv.org: arxiv:0912.1118), a single-electron spectrum associated with the natural orbitals was defined as the derivative of the total energy with respect to the occupation numbers at half…
Time-dependent (current) density functional theory for many-electron systems strongly coupled to quantized electromagnetic modes of a microcavity is proposed. It is shown that the electron-photon wave function is a unique functional of the…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
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 prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…
A brief review is presented of the scaling of complex fluids, polymers and polyelectrolytes in solution and in confined geometry, in thermodynamical, structural and rheology properties using equilibrium and nonequilibrium dissipative…
In this article, we unravel the problem of interpreting the density scaling exponent for the polyatomic molecules representing the real van der Waals liquids. Our studies show that the density scaling exponent is a weighted average of the…
We consider the thermodynamics of a uniformly charged polyelectrolyte with harmonic bonds. For such a system there is at high temperatures an approximate scaling of global properties like the end-to-end distance and the interaction energy…
We study clustering in a stochastic system of particles sliding down a fluctuating surface in one and two dimensions. In steady state, the density-density correlation function is a scaling function of separation and system size.This scaling…
Semi-local density functionals for the exchange-correlation energy of electrons are extensively used as it produce realistic and accurate results for finite and extended systems. The choice of techniques play crucial role in constructing…
Popular approximations to the exchange-correlation (xc) energy of density functional theory do not yield the spatial `step' structures in the exact xc potential which are necessary to describe dissociation and electron excitation with the…
Improving the accuracy and thus broadening the applicability of electronic density functional theory (DFT) is crucial to many research areas, from material science, to theoretical chemistry, biophysics and biochemistry. In the last three…
We propose approximations which go beyond the local density approximation for the short-range exchange and correlation density functionals appearing in a multi-determinantal extension of the Kohn-Sham scheme. A first approximation consists…