Related papers: Approximation for discrete Fourier transform and a…
We use the recently derived density of states for a particle confined to a spherical well in three dimensional fuzzy space to compute the thermodynamics of a gas of non-interacting fermions confined to such a well. Special emphasis is…
The grand canonical density functional theory for inhomogeneous systems of interacting bosons is developed in the effective action approach. The Legendre transform of the generating functional for Green's functions is used to define the…
The ground state energy of the two--dimensional uniform electron gas has been calculated with fixed--node diffusion Monte Carlo, including backflow correlations, for a wide range of electron densities as a function of spin polarization. We…
Using the newly introduced theory of finite-temperature reduced density matrix functional theory, we apply the first-order approximation to the homogeneous electron gas. We consider both collinear spin states as well as symmetry broken…
We fit finite-temperature path integral Monte Carlo calculations of the exchange-correlation energy of the 3D finite-temperature homogeneous electron gas in the warm-dense regime (r_{s} = (3/4\pi n)^{1/3} a_{B}^{-1} < 40 and \Theta =…
A quite straightforward approximation for the electrostatic interaction between two perfectly conducting surfaces suggests itself when the distance between them is much smaller than the characteristic lengths associated to their shapes.…
In this work we present a numerical method to solve the set of Dyson-like equations arising the context of non-equilibrium Green's functions. The technique is based on the self-consistent solution of the Dyson equations for the interacting…
A new expression for the Green's function of a finite one-dimensional lattice with nearest neighbor interaction is derived via discrete Fourier transform. Solution of the Heisenberg spin chain with periodic and open boundary conditions is…
The paper develops a method for discrete computational Fourier analysis of functions defined on quasicrystals and other almost periodic sets. A key point is to build the analysis around the emerging theory of quasicrystals and diffraction…
Standard approximations for the exchange-correlation (XC) functional in Kohn-Sham density functional theory (KS-DFT) typically lead to unacceptably large errors when applied to strongly-correlated electronic systems. Partition-DFT (PDFT) is…
Since the initial development of one-dimensional electron gases (1DEG) two decades ago, there has been intense interest in both the fundamental physics and the potential applications, including quantum computation, of these quantum…
Accurate treatment of the electronic correlation in inhomogeneous electronic systems, combined with the ability to capture the correlation energy of the homogeneous electron gas, allows to reach high predictive power in the application of…
We argue that the success of DFT can be understood in terms of a semiclassical expansion around a very specific limit. This limit was identified long ago by Lieb and Simon for the total electronic energy of a system. This is a universal…
We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the…
A variational formulation for the calculation of interacting fermion systems based on the density-matrix functional theory is presented. Our formalism provides for a natural integration of explicit many-particle effects into standard…
An ensemble Green's function formalism, based on the von Neumann density matrix approach, to calculate one-electron excitation spectra of a many-electron system with degenerate ground states is proposed. A set of iterative equations for the…
Density functional theory at finite temperatures often relies on the zero-temperature approximation, which uses a ground-state exchange-correlation functional with thermalized densities. This approach, however, neglects the explicit…
We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…
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.…
We consider the expansion of wave packets governed by the free Schr\"odinger equation. This seemingly simple task plays an important role in simulations of various quantum experiments and in particular in the field of matter-wave…