相关论文: Configuration mixing within the energy density fun…

We propose a hybrid approach which employs the dynamical mean-field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density functional theory (DFT) exchange-correlation potential for the…

In this paper, we develop the constraint energy minimizing generalized multiscale finite element method (CEM-GMsFEM) for convection-diffusion equations with inhomogeneous Dirichlet, Neumann and Robin boundary conditions, along with…

A method to evaluate the particle-phonon coupling (PC) corrections to the single-particle energies in semi-magic nuclei, based on a direct solving the Dyson equation with PC corrected mass operator, is used for finding the odd-even mass…

We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…

We present a relativistic correction scheme to improve the accuracy of 1s core-level binding energies calculated from Green's function theory in the $GW$ approximation, which does not add computational overhead. An element-specific…

The nuclear time-dependent density functional theory (TDDFT) is a tool of choice for describing various dynamical phenomena in atomic nuclei. In a recent study, we reported an extension of the framework - the multiconfigurational TDDFT…

Finite element simulations have been used to solve various partial differential equations (PDEs) that model physical, chemical, and biological phenomena. The resulting discretized solutions to PDEs often do not satisfy requisite physical…

We propose a model for nonlinearly elastic membranes undergoing finite deformations while confined to a regular frictionless surface in $\mathbb{R}^3$. This is a physically correct model of the analogy sometimes given to motivate harmonic…

In a recent paper [Phys. Rev. B 90, 115134 (2014)] we put forward a diagrammatic expansion for the self-energy which guarantees the positivity of the spectral function. In this work we extend the theory to the density response function. We…

The crucial step in density-corrected Hartree-Fock density functional theory (DC(HF)-DFT) is to decide whether the density produced by the density functional for a specific calculation is erroneous and hence should be replaced by, in this…

Charged point defects in materials are widely studied using Density Functional Theory (DFT) packages with periodic boundary conditions. The formation energy and defect level computed from these simulations need to be corrected to remove the…

The connection from the structure and dynamics of atomic nuclei (finite nuclear system) to the nuclear equation of state (thermodynamic limit) is primarily made through nuclear energy-density functional (EDF) theory. Failure to describe…

A practical electronic structure method in which a two-body functional is the fundamental variable is constructed. The basic formalism of our method is equivalent to Hartree-Fock density matrix functional theory [M. Levy in {\it Density…

We analyze a reaction coefficient identification problem for the spectral fractional powers of a symmetric, coercive, linear, elliptic, second-order operator in a bounded domain $\Omega$. We realize fractional diffusion as the…

We present a substantial extension of our constraint-based approach for development of orbital-free (OF) kinetic-energy (KE) density functionals intended for the calculation of quantum-mechanical forces in multi-scale molecular dynamics…

Recent years have seen the emergence of nonlinear methods for solving partial differential equations (PDEs), such as physics-informed neural networks (PINNs). While these approaches often perform well in practice, their theoretical analysis…

A kinetic energy functional Ee was developed within the framework of the density-functional theory (DFT) based on the energy electron density for the purpose of realizing the orbital-free DFT. The functional includes the nonlocal term…

We study stochastic partial differential equations of the reaction-diffusion type. We show that, even if the forcing is very degenerate (i.e. has not full rank), one has exponential convergence towards the invariant measure. The convergence…

Based on the basic definition of Fermi energy of degenerate and relativistic electrons, we obtain a special solution to electron Fermi energy, $E_{\rm F}(e)$, and express $E_{\rm F}(e)$ as a function of electron fraction, $Y_{e}$, and…

Energy saving is becoming an important issue in the design and use of computer networks. In this work we propose a problem that considers the use of rate adaptation as the energy saving strategy in networks. The problem is modeled as an…