Related papers: Machine Learning Modeling of Wigner Intracule Func…
Improving the predictive capability of molecular properties in ab initio simulations is essential for advanced material discovery. Despite recent progress making use of machine learning, utilizing deep neural networks to improve quantum…
We address low-density two-dimensional circular quantum dots with spin-restricted Kohn-Sham density functional theory. By using an exchange-correlation functional that encodes the effects of the strongly-correlated regime (and that becomes…
The spectral properties of electrons confined in a wire-like quasi-one-dimensional (1D) elongated quantum dot (EQD) coupler between silicon qubits, are investigated with a newly developed valley-augmented unrestricted Hartree-Fock (va-UHF)…
The energy-energy correlation function of the two-dimensional Ising model with weakly fluctuating random bonds is evaluated in the large scale limit. Two correlation lengths exist in contrast to one correlation length in the pure 2D Ising…
The dynamical, long-wavelength longitudinal and transverse exchange-correlation potentials for a homogeneous electron gas are evaluated in a microscopic model based on an approximate decoupling of the equation of motion for the…
We study the development of electron-electron correlations in circular quantum dots as the density is decreased. We consider a wide range of both electron number, N<=20, and electron gas parameter, r_s<18, using the diffusion quantum Monte…
We test a set of multiconfigurational wavefunction approaches for calculating the ground state electron population for a two-site Anderson model representing a molecule on a metal surface. In particular, we compare (i) a Hartree Fock like…
We show that deep neural networks can be integrated into, or fully replace, the Kohn-Sham density functional theory scheme for multi-electron systems in simple harmonic oscillator and random external potentials with no feature engineering.…
The low temperature properties of fermionic solids are governed by spin exchanges. Near the melting transition, the spin-exchange energy increases as well as the relative contribution of large loops. In this paper, we check the convergence…
Explicitly Correlated Gaussian basis is used to calculate the energies and wave functions of one dimensional few-electron systems in confinement potentials created by external potentials or coupling to light in cavity. The appearance and…
We refine the OrbNet model to accurately predict energy, forces, and other response properties for molecules using a graph neural-network architecture based on features from low-cost approximated quantum operators in the symmetry-adapted…
Bipolaron energies are calculated as a function of wave vector by a variational method of Gurari appropriate for weak or intermediate coupling strengths, for a model with electron-phonon interactions independent of phonon wave vectors and a…
The energy levels of two interacting electrons in a 2D quantum dot confined by a finite Gaussian potential and subjected to a uniform magnetic field perpendicular to the plane of the dot are studied. Analytic results are obtained for the…
Exact density functionals for the exchange and correlation energies are approximated in practical calculations for the ground-state electronic structure of a many-electron system. An important exact constraint for the construction of…
Machine learned chemical potentials have shown great promise as alternatives to conventional computational chemistry methods to represent the potential energy of a given atomic or molecular system as a function of its geometry. However,…
Deep neural networks have become a highly accurate and powerful wavefunction ansatz in combination with variational Monte Carlo methods for solving the electronic Schr\"odinger equation. However, despite their success and favorable scaling,…
We study a trial wavefunction for an interstitial in a Wigner crystal. We find that the electron correlations, ignored in a conventional Hartree-Fock treatment, dramatically lower the interstitial energy, especially at fillings close to an…
An analytical and numerical study of the one-dimensional double and super-exchange model is presented. A phase separation between ferromagnetic and anti-ferromagnetic phases occurs at low super-exchange interaction energy. When the…
The subject of this study is the exchange-correlation-energy functional of reduced density matrix functional theory. Approximations of this functional are tested by applying them to the homogeneous electron gas. We find that two…
In modeling low-dimensional electronic nanostructures, the evaluation of the electron-electron interaction is a challenging task. Here we present an accurate and practical density-functional approach to the two-dimensional many-electron…