Related papers: Testing Koopmans spectral functionals on the analy…
One of the potential applications of a quantum computer is solving quantum chemical systems. It is known that one of the fastest ways to obtain somewhat accurate solutions classically is to use approximations of density functional theory.…
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…
We re-adapt a spectral renormalization method, introduced in nonlinear optics, to solve the Kohn-Sham (KS) equations of density functional theory (DFT), with a focus on functionals based on the strictly-correlated electrons (SCE) regime,…
We compare two different approaches to investigations of many-electron systems. The first is the Hartree-Fock (HF) method and the second is the Density Functional Theory (DFT). Overview of the main features and peculiar properties of the HF…
The Koopman operator is a powerful approach to global stability analysis of nonlinear systems, which provides a systematic procedure for Lyapunov function design. In this framework, Lyapunov functions are obtained through the eigenfunctions…
The spectral function for finite nuclei is computed within the framework of the Local Density Approximation, starting from nuclear matter spectral functions obtained with a realistic nucleon-nucleon interaction. The spectral function is…
A quantum electrodynamical time-dependent density functional theory framework is applied to describe strongly coupled light--matter interactions in cavity environments. The formalism utilizes a tensor product approach, coupling real-space…
In orbital-free density functional theory the kinetic potential (KP), the functional derivative of the kinetic energy density functional, appears in the Euler equation for the electron density and may be more amenable to simple…
Under the Franck-Condon approximation, we systematically validated the performance of density functional theory (DFT) and the effects of anharmonicity in simulating C/N/O K-edge vibrationally-resolved X-ray spectra of common diatomic…
Ground and excited states of a confined negative Hydrogen ion has been pursued under Kohn-Sham density functional approach by invoking a physically motivated work-function-based exchange potential. The exchange-only results are of near…
We study single electron spectral functions in a quantum dimer model introduced by Punk, Allais and Sachdev (Ref. [1]). The Hilbert space of this model is spanned by hard-core coverings of the square lattice with two types of dimers:…
This work is concerned with the convex analysis of functions defined on (not necessarily finite-dimensional) Hilbert spaces whose values depend solely on a certain ``spectrum'' of the arguments, a class we term ``spectral functions.'' We…
Spectral Mackey functors are homotopy-coherent versions of ordinary Mackey functors as defined by Dress. We show that they can be described as excisive functors on a suitable infinity-category, and we use this to show that universal…
The electronic band structures of two-dimensional materials are significantly different from those of their bulk counterparts, due to quantum confinement and strong modifications of electronic screening. An accurate determination of…
Energy functionals of the Green's function can simultaneously provide spectral and thermodynamic properties of interacting electrons' systems. Though powerful in principle, these formulations need to deal with dynamical…
A recently developed density functional method, within Hohenberg-Kohn-Sham framework, is used for faithful description of atoms, molecules in Cartesian coordinate grid, by using an LCAO-MO ansatz. Classical Coulomb potential is obtained by…
We develop a formalism based on a time-dependent wave-function ansatz to study correlations of photons emitted from a collection of two-level quantum emitters. We show how to simulate the system dynamics and evaluate the intensity of the…
The Koopman framework is a popular approach to transform a finite dimensional nonlinear system into an infinite dimensional, but linear model through a lifting process, using so-called observable functions. While there is an extensive…
By introducing a set of auxiliary equations representing a many-body system, we have derived an extension of the Kohn-Sham scheme for the density functional theory. These equations consist of a Kohn-Sham-type equation determining…
We study the properties of the Hooke's law correlation energy ($\Ec$), defined as the correlation energy when two electrons interact {\em via} a harmonic potential in a $D$-dimensional space. More precisely, we investigate the $^1S$ ground…