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Series expansion of a scalable Hermitian excitonic renormalization method.
J Chem Phys
December 2024
Department of Chemistry, University of the Pacific, Stockton, California 95204, USA.
Utilizing the sparsity of the electronic structure problem, fragmentation methods have been researched for decades with great success, pushing the limits of ab initio quantum chemistry ever further. Recently, this set of methods has been expanded to include a fundamentally different approach called excitonic renormalization, providing promising initial results. It builds a supersystem Hamiltonian in a second-quantized-like representation from transition-density tensors of isolated fragments, contracted with biorthogonalized molecular integrals.
View Article and Find Full Text PDFInteraction Renormalization and Validity of Kinetic Equations for Turbulent States.
Phys Rev Lett
December 2024
Weizmann Institute of Science, Rehovot 7610001, Israel.
We consider turbulence of waves interacting weakly via four-wave scattering (sea waves, plasma waves, spin waves, etc.). In the first order in the interaction, a closed kinetic equation has stationary solutions describing turbulent cascades.
View Article and Find Full Text PDFSystematic Investigation of Electronic States and Bond Properties of LnO, LnO, LnS, and LnS (Ln = La-Lu) by Spin-Orbit Multiconfiguration Perturbation Theory.
J Chem Theory Comput
January 2025
Department of Chemistry and Ames National Laboratory, Iowa State University, Ames, Iowa 50011-3111, United States.
The electronic structures of lanthanide monoxides (LnO/LnO) and monosulfides (LnS/LnS) for all lanthanide series elements (Ln = La-Lu) have been systematically analyzed with sophisticated quantum chemical calculations. The ground electronic configuration has been determined to be Ln 4f6s or 4f for the neutral molecules and Ln 4f for the cations. The low-lying energy states resulting from spin-orbit coupling and ligand field effects have been resolved using spin-orbit multiconfiguration quasi-degenerate second-order perturbation theory calculations.
View Article and Find Full Text PDFQuantum-State Renormalization in Semiconductor Nanoparticles.
ACS Nano
December 2024
Department of Chemistry and Institute of Materials Science and Engineering, Washington University in Saint Louis, Saint Louis, Missouri 63130, United States.
A single photoexcited electron-hole pair within a polar semiconductor nanocrystal (SNC) alters the charge screening and shielding within it. Perturbations of the crystal lattice and of the valence and conduction bands result, and the quantum-confinement states in a SNC shift uniquely with a dependence on the states occupied by the carriers. This shifting is termed quantum-state renormalization (QSR).
View Article and Find Full Text PDFRewording Theoretical Predictions at Colliders with Vacuum Amplitudes.
Phys Rev Lett
November 2024
Instituto de Física Corpuscular, Universitat de València-Consejo Superior de Investigaciones Científicas, Parc Científic, E-46980 Paterna, Valencia, Spain.
We propose multiloop vacuum amplitudes in the loop-tree duality (LTD) as the optimal building blocks for efficiently assembling theoretical predictions at high-energy colliders. This hypothesis is strongly supported by the manifestly causal properties of the LTD representation of a vacuum amplitude. The vacuum amplitude in LTD, acting as a kernel, encodes all the final states contributing to a given scattering or decay process through residues in the on-shell energies of the internal propagators.
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