Related papers: A paradigm system for strong correlation and charg…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
The present paper gives an elaborate theoretical description of a new molecular charge transport mechanism applying to a single molecule trapped between two macroscopic electrodes in a solid state device. It is shown by a Hubbard type model…
We study the charge conductivity in one-dimensional prototype models of interacting particles, such as the Hubbard and the t-V spinless fermion model, when coupled to some external baths injecting and extracting particles at the boundaries.…
We study quantum phase transitions between competing orders in one-dimensional spin systems. We focus on systems that can be mapped to a dual-field double sine-Gordon model as a bosonized effective field theory. This model contains two…
Materials in which electrons occupy interstitial sites as anions are called electrides and exhibit unusual dimensionality-dependent electronic behavior. These properties make electrides attractive for catalysis, transparent conductors, and…
The interrelation between disorder and interactions in two dimensional electron liquid is studied beyond weak coupling perturbation theory. Strong repulsion significantly reduces the electronic density of states on the Fermi level. This…
Materials with coupled or competing order parameters display highly tunable ground states, where subtle perturbations reveal distinct electronic and magnetic phases. These phases generally are underpinned by complex crystal structures, but…
Molecular structure is often considered as emerging from the decoherence effect of the environment. Electrons are part of the environment of the nuclei in a molecule. In this work, their contribution to the classical-like geometrical…
The electron energy and density matrices in molecular systems are convex in respect of the number of particles. So that, the chemical descriptors based on their derivatives present the hamper of discontinuities for isolated systems and…
We theoretically study the effect of electron-electron interactions in one-dimensional partially mixed helical states. These helical states can be realized at the edges of two-dimensional topological insulators with partially broken…
Spin is a fundamental property of any many-electron system. The ability of density functional theory to accurately predict the physical properties of a system, while varying its spin, is crucial for describing magnetic materials and…
A method for extending traditional plasma transport theories into the strong coupling regime is presented. Like traditional theories, this is based on a binary scattering approximation, but where physics associated with many body…
This study applies response theory to investigate electron charge dynamics, with a particular focus on charge separation. We analytically assess the strengths and limitations of linear and quadratic response theories in describing charge…
The principle of maximum entropy (MaxEnt) applies to the canonical ensemble related to the number of particles, known as the $\mathcal{N}$-ensemble. This concept pertains to physical domains (or basins) that are treated as open systems…
Highly accurate measurements of quantum level energies in molecular systems provide a test ground for new physics, as such effects could manifest themselves as minute shifts in the quantum level structures of atoms and molecules. For the…
The quantum mechanics of two-electron systems is reviewed, starting with the ground state of the helium atom and helium-like ions, with central charge $Z\ge 2$. For Z=1, demonstrating the stability of the negative hydrogen ion, H$^-$,…
In order to assess the accuracy of commonly used approximate exchange-correlation density functionals, we present a comparison of accurate exchange and correlation potentials, exchange energy densities and energy components with the…
We investigate a system of equally charged Coulomb-interacting particles confined to a toroidal helix in the presence of an external electric field. Due to the confinement, the particles experience an effective interaction that oscillates…
The theory of heavy ion single charge exchange reactions is reformulated. In momentum space the reaction amplitude factorizes into a product of projectile and target transition form factors, folded with the nucleon-nucleon isovector…
Using cyclic shear to drive a two dimensional granular system, we determine the structural characteristics for different inter-particle friction coefficients. These characteristics are the result of a competition between mechanical…