Related papers: Koopmans spectral functionals in periodic-boundary…
A new approach for describing the effective electronic states of "atoms in compounds" to study the properties of molecules and condensed matter which are circumscribed by the operators heavily concentrated in atomic cores is proposed. Among…
The emergence of Dynamic Mode Decomposition (DMD) as a practical way to attempt a Koopman mode decomposition of a nonlinear PDE presents exciting prospects for identifying invariant sets and slowly decaying transient structures buried in…
This paper proposes an original methodology to compute the regions of attraction in hyperbolic and polynomial nonlinear dynamical systems using the eigenfunctions of the discrete-time approximation of the Koopman operator given by the…
Black phosphorus (BP) nanostructures enable a new strategy to tune the electronic and optical properties of this atomically thin material. In this paper we show, via density functional theory calculations, the possibility to modify the…
The spectral properties of itinerant 2D systems with (nearly) ferromagnetic ground state are studied within the spin-fermion and the classical s-d exchange models. While the former model describes the effect of collective magnetic…
We present a construction of harmonic functions on bounded domains for the spectral fractional Laplacian operator and we classify them in terms of their divergent profile at the boundary. This is used to establish and solve boundary value…
We discuss a method for determining the optimally-localized set of generalized Wannier functions associated with a set of Bloch bands in a crystalline solid. By ``generalized Wannier functions'' we mean a set of localized orthonormal…
We consider resonant transport through a molecular quantum dot coupled to a local vibration mode. Applying the non-equilibrium Green function technique in the polaron representation, we develop a non-perturbative scheme to calculate the…
The mathematical methods that have been used to analyze the statistical properties of boson fields, and in particular the coherence of photons in quantum optics, have their counterparts for Fermi fields. The coherent states, the…
Koopman operator is a composition operator defined for a dynamical system described by nonlinear differential or difference equation. Although the original system is nonlinear and evolves on a finite-dimensional state space, the Koopman…
Koopman spectral analysis has attracted attention for understanding nonlinear dynamical systems by which we can analyze nonlinear dynamics with a linear regime by lifting observations using a nonlinear function. For analysis, we need to…
Spectral functions play a central role in the characterization of a wide range of physical systems, including strongly interacting quantum field theories and many-body systems. Their non-perturbative determination from Euclidean correlation…
In this paper we consider the Koopman operator associated with the discrete and the continuous time random dynamical system (RDS). We provide results that characterize the spectrum and the eigenfunctions of the stochastic Koopman operator…
We study the spectral properties of a system of electrons interacting through long-range Coulomb potential on a one-dimensional chain. When the interactions dominate over the electronic bandwidth, the charges arrange in an ordered…
The Hohenberg-Kohn theorem and Kohn-Sham procedure are extended to functionals of the localized intrinsic density of a self-bound system such as a nucleus. After defining the intrinsic-density functional, we modify the usual Kohn-Sham…
This paper derives rates of convergence of certain approximations of the Koopman operators that are associated with discrete, deterministic, continuous semiflows on a complete metric space $(X,d_X)$. Approximations are constructed in terms…
Given a set of Kohn-Sham orbitals from an insulating system, we present a simple, robust, efficient and highly parallelizable method to construct a set of, optionally orthogonal, localized basis functions for the associated subspace. Our…
We explore the extended Koopmans' theorem (EKT) within the phaseless auxiliary-field quantum Monte Carlo (AFQMC) method. The EKT allows for the direct calculation of electron addition and removal spectral functions using reduced density…
We investigate quantum corrections to the classical work characteristic function (CF) as a semiclassical approximation to the full quantum work CF. In addition to explicitly establishing the quantum-classical correspondence of the…
We explore the manipulation in phase space of many-body wavefunctions that exhibit self-similar dynamics, under the application of sudden force and/or in the presence of a constant acceleration field. For this purpose, we work out a common…