Related papers: Exact and asymptotic local virial theorems for fin…
Locality of compact one-electron orbitals expanded strictly in terms of local subsets of basis functions can be exploited in density functional theory (DFT) to achieve linear growth of computation time with systems size, crucial in…
We show that spherical truncations of the 1/r interactions in models for water and acetonitrile yield very accurate results in bulk simulations for all site-site pair correlation functions as well as dipole-dipole correlation functions.…
The dichotomy of localization versus delocalization is a historic topic central to quantum and condensed matter physics. We discover a new delocalization mechanism attributed to a residue imaginary (part of) velocity $\operatorname{Im}(v)$,…
We show that a lattice formulation of density-functional theory (DFT), guided by renormalization-group concepts, can be used to obtain numerical predictions of energy gaps, spin-density profiles, critical exponents, sound velocities,…
An exactly-solvable model of the non-relativistic harmonic oscillator with a position-dependent effective mass is constructed. The model behaves itself as a semi-infinite quantum well of the non-rectangular profile. Such a form of the…
In plasmonics, nonlocal effects arise when the material response to optical excitations is strongly dependent on the spatial correlations of the excitation. It is well known that a classical free electron gas system supports local Drude…
We consider an expansion of the strongly interacting superfluid Fermi gas in a vacuum, assuming absence of the trapping potential, in the so-called unitary regime (see, for instance, \cite{pitaevskii2008superfluid}) when the chemical…
Within exact electron density-functional theory, we investigate Kohn-Sham (KS) potentials, orbital energies, and non-interacting kinetic energies of the fractional ions of Li, C and F. We use quantum Monte Carlo densities as input, which…
The first part of this work deals with a formalism of vector coherent states construction for a system of $M$ Fermi-type modes associated with $N$ bosonic modes. Then follows a generalization to a Hamiltonian describing the translational…
Orbital-free density functional theory (OF-DFT) runs at low computational cost that scales linearly with the number of simulated atoms, making it suitable for large-scale material simulations. It is generally considered that OF-DFT strictly…
We consider the system of $N$ one-dimensional free fermions confined by a harmonic well $V(x) = m\omega^2 {x^2}/{2}$ at finite inverse temperature $\beta = 1/T$. The average density of fermions $\rho_N(x,T)$ at position $x$ is derived. For…
We characterize the high-temperature thermodynamics of rotating bosons and fermions in two- (2D) and three-dimensional (3D) isotropic harmonic trapping potentials. We begin by calculating analytically the conventional virial coefficients…
The Hohenberg-Kohn density functional was long ago shown to reduce to the Thomas-Fermi approximation in the non-relativistic semiclassical (or large-$Z$) limit for all matter, i.e, the kinetic energy becomes local. Exchange also becomes…
Unitary Fermi gases, where the scattering length is large compared to the interparticle spacing, can have universal properties, which are independent of the details of the interparticle interactions when the range of the scattering…
We consider the issue of strict, fully discrete \emph{local} energy conservation for a whole class of fully implicit local-charge- and global-energy-conserving particle-in-cell (PIC) algorithms. Earlier studies demonstrated these algorithms…
Pseudo-Hermitian (including $\mathcal{PT}$-symmetric) field theories support phenomenology that cannot be replicated in standard Hermitian theories. We describe a concrete example in which the vortex solutions that are realised in a…
Computer simulations recently revealed that several liquids exhibit strong correlations between virial and potential energy equilibrium fluctuations in the NVT ensemble [U. R. Pedersen {\it et al.}, Phys. Rev. Lett. {\bf 100}, 015701…
The purpose of this paper is to derive sharp asymptotics of the ground state energy for the heavy atoms and molecules in the relativistic settings, with the self-generated magnetic field, and, in particular, to derive relativistic Scott…
Dynamical systems with $\epsilon$ small random perturbations appear in both continuous mechanical motions and discrete stochastic chemical kinetics. The present work provides a detailed analysis of the central limit theorem (CLT), with a…
We investigate a density-functional theory (DFT) approach for an unpolarized trapped dilute Fermi gas in the unitary limit . A reformulation of the recent work of T. Papenbrock [Phys. Rev. A, {\bf 72}, 041602(R) (2005)] in the language of…