Abstract: Like the Joint Diagonalization of a unique set of matrices, Generalized Joint Diagonalization is an algebraic problem encountered in different applications such as data fusion and blind ...

Spectroscopy—the measurement of the energy-resolved rate of radiation-induced transitions between quantum states of atoms molecules, or electrons in solids—provides unique quantitative information ...

The BUQEYE collaboration (Bayesian Uncertainty Quantification: Errors in Your effective field theory) presents a pedagogical introduction to projection-based, reduced-order emulators for applications ...

Abstract: In this paper, we consider optimal control problems (OCPs) applied to large-scale linear dynamical systems with a large number of states and inputs. We attempt to reduce such problems into a ...

Quantum mechanical embedding methods hold the promise to transform not just the way calculations are performed, but to significantly reduce computational costs and improve scaling for macro-molecular ...

When density functional theory is used to describe the electronic structure of periodic systems, the application of Bloch's theorem to the Kohn-Sham wavefunctions greatly facilitates the calculations.

The structure fluctuations of the peptide bond interacting with solvent are examined through the coupling and correlations of the frequency distributions of amide I and amide II transitions. The ...