Related papers: Flexibility of the quasi-non-uniform exchange-corr…
Quantum droplets (QDs), formed by ultradilute quantum fluids under the action of the Lee-Huang-Yang (LHY) effect, provide a unique platform for investigating a wide range of macroscopic quantum effects. Recent studies of QDs' breathing…
Semilocal exchange-correlation functionals are the most accurate, realistic and widely used ones to describe the complex many-electron effects of two-dimensional quantum systems. Beyond local density approximation, the generalized gradient…
We present the development and applications of a quadratic Spectral Neighbor Analysis Potential (q-SNAP) for ferromagnetic cobalt. Trained on Density Functional Theory calculations using the Perdew-Burke-Ernzerhof (DFT-PBE) functional, this…
Using an end-to-end differentiable implementation of the Kohn-Sham self-consistent field equations, we obtain an accurate neural network-based exchange and correlation (XC) functional of the electronic density. The functional is optimized…
A possibility of extending the applicability range of non-relativistic calculations of electronuclear response functions in the quasielasic peak region is studied. We show that adopting a particular model for determining the kinematical…
A simple exact-exchange density-functional method for a quasi-two-dimensional electron gas with variable density is presented. An analytical expression for the exact-exchange potential with only one occupied subband is provided, without…
Time-dependent density functional theory continues to draw a large number of users in a wide range of fields exploring myriad applications involving electronic spectra and dynamics. Although in principle exact, the predictivity of the…
We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the…
Under a certain scaling, the electron densities of finite systems become both large and slowly-varying, so that the gradient expansions of the density functionals for the Kohn-Sham kinetic and exchange energies become asymptotically exact…
The quark exchange model is a simple realization of an adiabatic approximation to the strong-coupling limit of Quantum Chromodynamics (QCD): the quarks always coalesce into the lowest energy set of flux tubes. Nuclear matter is thus modeled…
A widely used approximation to the exchange-correlation functional in density functional theory is the local density approximation (LDA), typically derived from the properties of the homogeneous electron gas (HEG). We previously introduced…
We calculate the exchange coupling for a double dot system using a novel, numerically exact yet efficient technique, based on finite-element methods. Specifically, we evaluate the exchange coupling both for a quasi-one and a two-dimensional…
We derive a generalized gradient approximation to the exchange energy to be used in density functional theory calculations of two-dimensional systems. This class of approximations has a long and successful history, but it has not yet been…
We devise a nonlocal correlation energy functional that describes the entire range of dispersion interactions in a seamless fashion using only the electron density as input. The new functional is considerably simpler than its predecessors…
Reliable predictions of surface chemical reaction energetics require an accurate description of both chemisorption and physisorption. Here, we present an empirical approach to simultaneously optimize semi-local exchange and non-local…
Density functional theory is the standard theory for computing the electronic structure of materials, which is based on a functional that maps the electron density to the energy. However, a rigorous form of the functional is not known and…
Density Functional Theory (DFT) underpins much of modern computational chemistry and materials science. Yet, the reliability of DFT-derived predictions of experimentally measurable properties remains fundamentally limited by the need to…
We propose the no-recoil approximation, which is valid for heavy systems, for a double folding nucleus-nucleus potential. With this approximation, the non-local knock-on exchange contribution becomes a local form. We discuss the…
Quantum rings can be characterized by a specific radius and ring width. For this rich class of physical systems, an accurate approximation for the exchange-hole potential and thus for the exchange energy is derived from first principles.…
We apply diffusion quantum Monte Carlo (DMC) to a broad set of solids, benchmarking the method by comparing bulk structural properties (equilibrium volume and bulk modulus) to experiment and DFT based theories. The test set includes…