Related papers: Electronic Structure for Multielectronic Molecules…
We introduce QERNEL, a foundational neural wavefunction that variationally solves families of parameterized many-electron Hamiltonians and captures their ground states throughout parameter space within a single model. QERNEL combines…
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…
The exact wave functions, which describe the states of an electron, bound in the image potential, and the magnetic field, which is perpendicular to surface of a metal, are obtained. The correction terms to the energy of an electron in the…
A survey is presented of various aspects of the interaction of charged particles with solids. In the framework of many-body perturbation theory, we study the nonlinear interaction of charged particles with a free gas of interacting…
As a first step to meet the challenge to calculate the electronic structure and total energy of charged states of atoms and molecules adsorbed on ultrathin-insulating films supported by a metallic substrate using density functional theory…
The work presents the electronic structure, spin state and optical properties of TM-dinuclear molecules (TM = Cr, Mn, Fe, Co, and Ni) which was modelled according to the recently reported Pt$^{II}$-dinuclear complex…
Electrons on the helium surface display sharp resonant absorption lines related to the transitions between the subbands of quantized motion transverse to the surface. A magnetic field parallel to the surface strongly affects the absorption…
We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…
The integration of functional molecules onto conductive or dielectric surfaces represents a promising avenue for employing molecule-centric technologies, encompassing sensor development, electrochromic, and the facilitation of charge and…
Encoding the electronic structure of molecules using 2-electron reduced density matrices (2RDMs) as opposed to many-body wave functions has been a decades-long quest as the 2RDM contains sufficient information to compute the exact molecular…
We derive electronic tight-binding Hamiltonians for strained graphene, hexagonal boron nitride and transition metal dichalcogenides based on Wannier transformation of {\it ab initio} density functional theory calculations. Our microscopic…
We investigate the properties of many-electron systems in two-dimensional polygonal (triangle, square, pentagon, hexagon) potential wells by using the density functional theory. The development of the ground state electronic structure as a…
The toolbox for imaging molecules is well-equipped today. Some techniques visualize the geometrical structure, others the electron density or electron orbitals. Molecules are many-body systems for which the correlation between the…
With the eigenfunctional theory, we study a general interacting electron system, and give a rigorous expression of its ground state energy which is composed of two parts, one part is contributed by the non-interacting electrons, and another…
The energy spectrum of an electron confined to an arbitrary surface of revolution in an external magnetic field, parallel to the symmetry axis, is studied analitycally and numerically. The problem is reduced via conformal mapping to one on…
Generalizing the classical Thomson problem to the quantum regime provides an ideal model to explore the underlying physics regarding electron correlations. In this work, we systematically investigate the combined effects of the geometry of…
In this article we show that if the electrons in a quantum Hall sample are subjected to a constant electric field in the plane of the material, comparable in magnitude to the background magnetic field on the system of electrons, a…
Surfaces are at the frontier of every known solid. They provide versatile supports for functional nanostructures and mediate essential physicochemical processes. Being intimately related with 2D materials, interfaces and atomically thin…
We formulate the calculation of the ground-state wavefunction and energy of a system of strongly correlated electrons in terms of scattering matrices. A hierarchy of approximations is introduced which results in an incremental expansion of…
For molecules and solids containing heavy elements, accurate electronic structure calculations require accounting not only for electronic correlations but also for relativistic effects. In molecules, relativity can lead to severe changes in…