Related papers: koopmans: an open-source package for accurately an…
Koopman spectral theory has grown in the past decade as a powerful tool for dynamical systems analysis and control. In this paper, we show how recent data-driven techniques for estimating Koopman-Invariant subspaces with neural networks can…
The exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional of the electronic density and the Kohn-Sham orbitals. An alternative to Kohn-Sham theory is to express the energy as a functional of the…
Spectral decomposition of the Koopman operator is attracting attention as a tool for the analysis of nonlinear dynamical systems. Dynamic mode decomposition is a popular numerical algorithm for Koopman spectral analysis; however, we often…
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 presence of spin-orbit coupling or non-collinear magnetic spin states can have dramatic effects on the ground-state and spectral properties of materials, in particular on the band structure. Here, we develop non-collinear…
In the density functional (DF) theory of Kohn and Sham, the kinetic energy of the ground state of a system of noninteracting electrons in a general external field is calculated using a set of orbitals. Orbital free methods attempt to…
We evaluate the accuracy of electron densities and quasiparticle energy gaps given by hybrid functionals by directly comparing these to the exact quantities obtained from solving the many-electron Schrodinger equation. We determine the…
The universal functional of Hohenberg-Kohn is given as a coupling-constant integral over the density as a functional of the potential. Conditions are derived under which potential-functional approximations are variational. Construction via…
We showcase the advantages of orbital-free density-potential functional theory (DPFT), a more flexible variant of Hohenberg-Kohn density functional theory. DPFT resolves the usual trouble with the gradient-expanded kinetic energy functional…
We introduce an orbital free electron density functional approximation based on alchemical perturbation theory. Given convergent perturbations of a suitable reference system, the accuracy of popular self-consistent Kohn-Sham density…
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…
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…
Representing nonlinear dynamical systems using the Koopman Operator and its spectrum has distinct advantages in terms of linear interpretability of the model as well as in analysis and control synthesis through the use of well-studied…
We introduce affordable computational strategies for calculating orbital and pair-orbital energies in atomic and molecular systems. Our methods are based on the pair Coupled Cluster Doubles (pCCD) ansatz and its orbital-optimized variant.…
Dynamical systems provide a comprehensive way to study complex and changing behaviors across various sciences. Many modern systems are too complicated to analyze directly or we do not have access to models, driving significant interest in…
We develop a new generalization of Koopman operator theory that incorporates the effects of inputs and control. Koopman spectral analysis is a theoretical tool for the analysis of nonlinear dynamical systems. Moreover, Koopman is intimately…
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…
We propose spectral methods for long-term forecasting of temporal signals stemming from linear and nonlinear quasi-periodic dynamical systems. For linear signals, we introduce an algorithm with similarities to the Fourier transform but…
We present SPARC-atomSFE, a spectral finite-element package for accurate and efficient atomic structure calculations within the framework of Kohn-Sham density functional theory. The package supports both all-electron and norm conserving…
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…