Related papers: Testing Koopmans spectral functionals on the analy…
Soft robots are challenging to model and control as inherent non-linearities (e.g., elasticity and deformation), often requires complex explicit physics-based analytical modeling (e.g., a priori geometric definitions). While machine…
We provide an overview of the Koopman operator analysis for a class of partial differential equations describing relaxation of the field variable to a stable stationary state. We introduce Koopman eigenfunctionals of the system and use the…
The question of how density functional theory (DFT) compares with Hartree-Fock (HF) for the computation of momentum-space properties is addressed in relation to systems for which (near) exact Kohn-Sham (KS) and HF one-electron matrices are…
Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. An efficient algorithm for the…
We propose a way to improve energy density functionals (EDFs) in the density functional theory based on the combination of the inverse Kohn--Sham method and the density functional perturbation theory. Difference between the known EDF and…
Starting from the observation that one of the most successful methods for solving the Kohn-Sham equations for periodic systems -- the plane-wave method -- is a spectral method based on eigenfunction expansion, we formulate a spectral method…
The Koopman operator framework holds promise for spectral analysis of nonlinear dynamical systems based on linear operators. Eigenvalues and eigenfunctions of the Koopman operator, so-called Koopman eigenvalues and Koopman eigenfunctions,…
The capabilities of the functional-analytic and of the functional-integral approach for the construction of the Hamiltonian as a self-adjoint operator on Hilbert space are compared in the context of non-relativistic quantum mechanics.…
The multi-component density functional theory is faced with the challenge of capturing various types of inter- and intra-particle exchange-correlation effects beyond those introduced by the conventional electronic exchange-correlation…
This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to be notorious for their strong correlation, proximity to more…
Accurate identification of Hamiltonian parameters is essential for modeling and controlling open quantum systems. In this work, we demonstrate that the multichannel Hankel alternative view of Koopman (mHAVOK) algorithm is a robust and…
In this work we give a comprehensive derivation of an exact and numerically feasible method to perform ab-initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierachy of…
Koopman operator, as a fully linear representation of nonlinear dynamical systems, if well-defined on a reproducing kernel Hilbert space (RKHS), can be efficiently learned from data. For stability analysis and control-related problems, it…
Every invertible, measure-preserving dynamical system induces a Koopman operator, which is a linear, unitary evolution operator acting on the $L^2$ space of observables associated with the invariant measure. Koopman eigenfunctions represent…
Time-dependent (current) density functional theory for many-electron systems strongly coupled to quantized electromagnetic modes of a microcavity is proposed. It is shown that the electron-photon wave function is a unique functional of the…
We provide one theorem of spectral equivalence of Koopman operators of an original dynamical system and its reconstructed one through the delay-embedding technique. The theorem is proved for measure-preserving maps (e.g. dynamics on compact…
We examine spectral operator-theoretic properties of linear and nonlinear dynamical systems with globally stable attractors. Using the Kato Decomposition we develop a spectral expansion for general linear autonomous dynamical systems with…
A model is developed, based on the density functional perturbation theory and the inverse Kohn-Sham method, that can be used to improve relativistic nuclear energy density functionals towards an exact but unknown Kohn-Sham…
We present accurate optical spectra of semiconductors and insulators within a pure Kohn-Sham time-dependent density-functional approach. In particular, we show that the onset of the absorption is well reproduced when comparing to…
The derivative discontinuity of the exchange-correlation functional of density-functional theory is cast as the difference of two types of electron affinities. We show that standard Kohn-Sham calculations can be used to calculate both…