Related papers: Electron localization function for non-collinear s…
We investigate the ground-state properties of a collection of \textit{N} non-interacting electrons in a macroscopic volume $\Omega$ also containing a crystalline array of \textit{N} spheres of radius $r_c$ each taken as largely impenetrable…
From cell development to space rockets, the mechanical stability of thin shells is crucial across many industrial and natural processes. However, predicting shells' failure properties remains an open challenge, owing to their sensitivity to…
Fermion localization functions are used to discuss electronic and nucleonic shell structure effects in the superheavy element oganesson, the heaviest element discovered to date. Spin-orbit splitting in the $7p$ electronic shell becomes so…
We perform model calculations for a stretched LiF molecule, demonstrating that nonadiabatic charge transfer effects can be accurately and seamlessly described within a density functional framework. In alkali halides like LiF, there is an…
The accurate description of open-shell molecules, in particular of transition metal complexes and clusters, is still an important challenge for quantum chemistry. While density-functional theory (DFT) is widely applied in this area, the…
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 theoretically investigate the laser wavelength dependence of asymmetric dissociation of H$_2^+$. It is found that the electron localization in molecular dissociation is significantly manipulated by varying the wavelength of the driving…
We introduce a variational wave-function to study the polaron formation when the electronic transfer integral depends on the relative displacement between nearest-neighbor sites giving rise to a non-local electron-phonon coupling with…
We introduced a new electron density n({\epsilon}) by projecting the spatial electron density n(r) onto the energy coordinate {\epsilon} defined with the external potential \upsion (r) of interest. Then, a density functional theory (DFT)…
A semi-relativistic density-functional theory that includes spin-orbit couplings and Zeeman fields on equal footing with the electromagnetic potentials, is an appealing framework to develop a unified first-principles computational approach…
The description of electronic exchange--correlation effects is of paramount importance for many applications in physics, chemistry, and beyond. In a recent Letter, Dornheim \textit{et al.} [\textit{Phys. Rev. Lett.}~\textbf{125}, 235001…
The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by the mathematical form of the functional,…
The localization of two interacting electrons in a coupled-quantum-dots semiconductor structure is demonstrated through numerical calculations of the time evolution of the two-electron wave function including the Coulomb interaction between…
The widely-used Extended Kalman Filter (EKF) provides a straightforward recipe to estimate the mean and covariance of the state given all past measurements in a causal and recursive fashion. For a wide variety of applications, the EKF is…
The many-body wave-function of an interacting one-dimensional electron system is probed, focusing on the low-density, strong interaction regime. The properties of the wave-function are determined using tunneling between two long, clean,…
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…
A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron density in terms of non-interacting, atom-localized orbitals.…
We analyze a model problem representing a multi-electronic molecule sitting on a metal surface. Working with a reduced configuration interaction Hamiltonian, we show that one can extract very accurate ground state wavefunctions as compared…
The existence of Anderson localization, characterized by vanishing diffusion due to strong disorder, has been demonstrated in numerous ways. A systematic approach based on the Anderson quantum model of the Fermi gas in random lattices that…
Quantitatively accurate electronic structure calculations rely on the proper description of electron correlation. A judicious choice of the approximate quantum chemistry method depends upon the importance of dynamic and nondynamic…