Related papers: From wave-functions to single electron densities
We have studied theoretically, using density functional theory, several materials properties when going from one C layer in graphene to two and three g raphene layers and on to graphite. The properties we have focused on are the elastic…
A wavefunction for single- and many-photon states is defined by associating photons with different momenta to different spectral and polarization components of the classical, generally complex, electromagnetic field that propagates in a…
Density functional theory is usually formulated in terms of the density in configuration space. Functionals of the momentum-space density have also been studied, and yet other densities could be considered. We offer a unified view from a…
In the present work, we employ exact diagonalization for model systems on a real-space lattice to explicitly construct the exact density-to-potential and for the first time the exact density-to-wavefunction map that underly the…
Single-electron capacitance spectroscopy precisely measures the energies required to add individual electrons to a quantum dot. The spatial extent of electronic wavefunctions is probed by investigating the dependence of these energies on…
The Hohenberg-Kohn theorem of density-functional theory (DFT) is broadly considered the conceptual basis for a full characterization of an electronic system in its ground state by just the one-body particle density. Part I of this review…
General theorem describing a relation between diagonal of one-electron density matrix and a certain class of many-electron ensembles of determinant states is proved. As a corollary to this theorem a constructive proof of sufficiency of…
An approximation for the exchange-correlation energy of reduced-density-matrix-functional theory was recently derived from a study of the homogeneous electron gas (N.N. Lathiotakis, N. Helbig, E.K.U. Gross, Phys. Rev. B 75, 195120 (2007)).…
A summary is presented of the properties of the coefficient matrices formed by expanding the two-body reduced density matrix in a complete set of two-electron wave functions. Calculating the relationship between the many electron wave…
Density functional theory is discussed in the context of one-particle systems. We show that the ground state density $\rho_0(x)$ and energy $E_0$ are simply related to a family of external potential energy functions with ground state wave…
We present a theory of linear optical constants based on a single-particle density matrix and implemented in an extension of the real-space multiple scattering code FEFF. This approach avoids the need to compute wave-functions explicitly,…
A method is proposed to find the wave function of an electron moving infinitely in the field of an arbitrary 1D layer structure with two different homogeneous semi-infinite boundaries. It is shown that in general the problem reduces to…
We derive a generalized gradient approximation to the exchange energy to be used in density functional theory calculations of two-dimensional systems. This class of approximations has a long and successful history, but it has not yet been…
The field-theoretic wavefunction has received renewed attention with the goal of better understanding observables at the boundary of de Sitter spacetime and studying the interior of Minkowski or general FLRW spacetime. Understanding the…
Metrics have been used to investigate the relationship between wavefunction distances and density distances for families of specific systems. We extend this research to look at random potentials for time-dependent single electron systems,…
Based on Koopman's theory of classical wavefunctions in phase space, we present the Koopman-van Hove (KvH) formulation of classical mechanics as well as some of its properties. In particular, we show how the associated classical Liouville…
Electron density and electron momentum density, while independently tractable experimentally, bear no direct connection without going through the many-electron wave function. However, invoking a variant of the constrained-search formulation…
Wavefunction correlations and density matrices for few or many particles are derived from the properties of semiclassical energy Green functions. Universal features of fixed energy (microcanonical) random wavefunction correlation functions…
Our paper [Phys. Rev. A 93, 052512 (2016)], proposing a novel form of single determinant wave function that admits non-idempotent 1-electron density matrices, has recently received a Comment [Phys. Rev. A ??, 0????? (2017)] suggesting a…
The self consistent version of the density functional theory is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems. An exact functional equation for the effective interaction, from…