Related papers: From wave-functions to single electron densities
A very popular ab-initio scheme to calculate electronic properties in solids is the use of hybrid functionals in density functional theory (DFT) that mixes a portion of Fock exchange with DFT functionals. In spite of their success, a major…
We explore the theory of electrons confined by one dimensional power law potentials. We calculate the density profile in the high density electron gas, the low density Wigner crystal, and the intermediate regime. We extract the momentum…
We present a code-independent compact representation of one-electron wavefunctions and other volumetric data (electron density, electrostatic potential, etc.) produced by electronic-structure calculations. The compactness of the…
A method for characterising the wave-function of freely-propagating particles would provide a useful tool for developing quantum-information technologies with single electronic excitations. Previous continuous-variable quantum tomography…
A new approach to the geometrization of the electron theory is proposed. The particle wave function is represented by a geometric entity, i.e., Clifford number, with the translation rules possessing the structure of Dirac equation for any…
Schr{\"o}dinger noticed in 1952 that a scalar complex wave function can be made real by a gauge transformation. The author showed recently that one real function is also enough to describe matter in the Dirac equation in an arbitrary…
The problem of a single electron in a magnetic field is revisited from first principles. It is shown that the standard quantization, used by Landau, is inconsistent for this problem, whence Landau's wave functions spontaneously break the…
In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…
In this perspective, the various measures of electron correlation used in wavefunction theory, density functional theory and quantum information theory are briefly reviewed. We then focus on a more traditional metric based on dominant…
In the recent paper [17] the first experimental determination of the density matrix of a free electron beam has been reported. The employed method leads to a linear inverse problem with a positive semidefinite operator as unknown. The…
We extract electron transport properties from atomistic simulations of a two-component plasma, by mapping the long-wavelength behaviour to a two-fluid model. The mapping procedure is performed via Markov Chain Monte Carlo sampling over…
A procedure to obtain single-electron wavefunctions within the tight-binding formalism is proposed. It is based on linear combinations of Slater-type orbitals whose screening coefficients are extracted from the optical matrix elements of…
We develop a new density functional theory (DFT) and formalism for correlated electron systems by taking as reference an interacting electron system that has a ground state wavefunction which obeys exactly the Gutzwiller approximation for…
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…
Forty-five years after the point de d\'epart [1] of density functional theory, its applications in chemistry and the study of electronic structures keep steadily growing. However, the precise form of the energy functional in terms of the…
This study addresses the effect of the magnetic hyperfine interaction on the relativistic H1s wave functions. These are used to calculate the electric, magnetic, and confinement force densities acting on the 1s electron. The magnetic field…
With a special `Ansatz' we analyse the regularity properties of atomic electron wavefunctions and electron densities. In particular we prove an a priori estimate, $\sup_{y\in B(x,R)}|\nabla\psi(y)| \leq C(R) \sup_{y\in B(x,2R)}|\psi(y)|$…
In the context of the density functional theory we consider the single particle excitation spectra of electron systems. As a result, we have related the single particle excitations with the eigenvalues of the corresponding Kohn-Sham…
We present an exact single-electron picture that describes the correlated electron dynamics in strong laser fields. Our approach is based on the factorization of the electronic wavefunction as a product of a marginal and a conditional…
The principles of density-functional theory are studied for finite lattice systems represented by graphs. Surprisingly, the fundamental Hohenberg-Kohn theorem is found void in general, while many insights into the topological structure of…