Related papers: Flexibility of the quasi-non-uniform exchange-corr…
We use an exact Moreau-Yosida regularized formulation to obtain the exchange-correlation potential for periodic systems. We reveal a profound connection between rigorous mathematical principles and efficient numerical implementation, which…
We study the non-equilibrium properties of a dynamical fluid composed of quasi-particles whose mass is temperature and charge chemical potential dependent, in kinetic theory under the relaxation time approximation. In particular we…
We extend the Exchange Fluctuation Theorem for energy exchange between thermal quantum systems beyond the assumption of molecular chaos, and describe the non-equilibrium exchange dynamics of correlated quantum states. The relation…
The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…
The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by the mathematical form of the functional,…
We propose a unified method for the large space-time scaling limit of \emph{linear} collisional kinetic equations in the whole space. The limit is of \emph{fractional} diffusion type for heavy tail equilibria with slow enough decay, and of…
An extension of the Variational Quantum Eigensolver (VQE) method is presented where a quantum computer generates an accurate exchange-correlation potential for a Density Functional Theory (DFT) simulation on classical hardware. The method…
Quantum machine learning (QML), as an interdisciplinary field bridging quantum computing and machine learning, has garnered significant attention in recent years. Currently, the field as a whole faces challenges due to incomplete…
In this paper, we associate the quantum toroidal algebra $\mathcal{E}_N$ of type $\mathfrak{gl}_N$ with quantum vertex algebra through equivariant $\phi$-coordinated quasi modules. More precisely, for every $\ell\in \mathbb{C}$, by…
We present a practical and accurate density functional for the exchange-correlation energy of electrons in two dimensions. The exchange part is based on a recent two-dimensional generalized-gradient approximation derived by considering the…
Quantum Hall inter-plateaux transitions are physical exemplars of quantum phase transitions. Near each of these transitions, the measured electrical conductivity scales with the same correlation length and dynamical critical exponents,…
Using non-equilibrium Green's functions combined with many-body perturbation theory, we have calculated steady-state densities and currents through short interacting chains subject to a finite electric bias. By using a steady-state…
The non-relativistic large-$Z$ expansion of the exchange energy of neutral atoms provides an important input to modern non-empirical density functional approximations. Recent works report results of fitting the terms beyond the dominant…
We present results of a photon-free exchange-correlation functional within the local density approximation (pxcLDA) for quantum electrodynamics density functional theory (QEDFT) that efficiently describes the electron density of…
We study the dilute Fermi gas at unitarity using molecular dynamics with an effective quantum potential constructed to reproduce the quantum two-body density matrix at unitarity. Results for the equation of state, the pair correlation…
We propose a second version of the van der Waals density functional (vdW-DF2) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)], employing a more accurate semilocal exchange functional and the use of a large-N asymptote gradient…
We discuss a computationally efficient classical many-body potential designed to model the Al-Al interaction in a wide range of bonding geometries. We show that the potential yields results in properties in excellent agreement with…
We present a study of the equilibrium properties of $sp$-bonded solids within the pseudopotential approach, employing recently proposed generalized gradient approximation (GGA) exchange correlation functionals. We analyze the effects of the…
The accuracy of density-functional theory (DFT) is determined by the quality of the approximate functionals, such as exchange-correlation in electronic DFT and the excess functional in the classical DFT formalism of fluids. The exact…
The electron density, its gradient, and the Kohn-Sham orbital kinetic energy density are the local ingredients of a meta-generalized gradient approximation (meta-GGA). We construct a meta-GGA density functional for the exchange-correlation…