Related papers: Electron localization function for non-collinear s…
As a class of electron-rich materials, electrides demonstrate promising applications in many fields. However, the required high pressure restricts the practical applications to some extent. This study reveals that the unique feature of…
Optimal tuning of functional parameters in density functional theory approximations, based on enforcing the ionization potential theorem, has emerged as the method of choice for the non-empirical prediction of the electronic structure of…
The ground-state properties of C$_{20}$ fullerene clusters are determined in the framework of the Hubbard model by using lattice density-functional theory (LDFT) and scaling approximations to the interaction-energy functional. Results are…
We introduce Large Electron Model, a single neural network model that produces variational wavefunctions of interacting electrons over the entire Hamiltonian parameter manifold. Our model employs the Fermi Sets architecture, a universal…
We present a novel functional for spin density functional theory aiming at the description of non-collinear magnetic structures. The construction of the functional employs the spin-spiral-wave state of the uniform electron gas as reference…
Modifications of spin-splitting dispersion relations and density of states for electrons in non-symmetric heterostructures under in-plane magnetic field are studied within the envelope function formalism. Spin-orbit interactions, caused by…
Electron spin dephasing in a singly charged semiconductor quantum dot can partially be suppressed by periodic laser pulsing. We propose a semi-classical approach describing the decoherence of the electron spin polarization governed by the…
We present the principles of the measurement of the quark transversity distributions in semi-inclusive deep inelastic electron scattering, which form the basis of HELP and one of the ELFE proposals. A string model for Collins-type asymmetry…
By investigating the nonlinear propagation of high intensity electromagnetic (EM) waves in a pair ion plasma, whose symmetry is broken via contamination by a small fraction of high mass immobile ions, it is shown that this new and…
Exact ground-state properties are presented by combining the diagonalization in the Fock space (and taking all hopping integrals and all two-site interactions) with the ab initio optimization of the Wannier functions. Electrons are…
As a fundamental property of the electron, the spin plays a decisive role in the electronic structure of matter from solids to molecules and atoms, e.g. causing magnetism. Yet, despite its importance, the spin dynamics of electrons released…
The localization properties of electrons moving in a plane perpendicular to a spatially-correlated static magnetic field of random amplitude and vanishing mean are investigated. We apply the method of level statistics to the eigenvalues and…
The effective electron-electron interaction in the electron gas depends on both the density and spin local field factors. Variational Diagrammatic Quantum Monte Carlo calculations of the spin local field factor are reported and used to…
Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…
Approximate density functional theory (DFT) suffers from many-electron self- interaction error, otherwise known as delocalization error, that may be diagnosed and then corrected through elimination of the deviation from exact piecewise…
The nature of the bonding in Li$_3$AlH$_6$ has been re-examined with additional analyses using density-functional calculations. From partial density of states, charge density distribution, charge transfer, electron localization function,…
An electron density functional approach for the calculation of the nuclear multipole moments is presented. The electronic matrix elements entering the experimentally observed hyperfine electron-nucleus interaction constants in atoms are…
A consistent theory of electron energy-loss spectroscopy (EELS) includes two indispensable elements: (i) electronic response of the target system and (ii) quantum kinematics of probing electrons. While for the bulk materials and their…
Delocalization problem for a two-dimensional non-interacting electron system is studied under a random magnetic field. With the presence of a random magnetic field, the Hall conductance carried by each eigenstate can become nonzero and…
The complex nature of electron-electron correlations is made manifest in the very simple but non-trivial problem of two electrons confined within a sphere. The description of highly non-local correlation and self-interaction effects by…