Molecules as metric measure spaces with Kato-bounded Ricci curvature

DOI10.5802/CRMATH.76MaRDI QIDQ2208991zbMATH OpenOpenAlexFDO

Authors B. Güneysu, Max-K. Von Renesse

Publication date 28 October 2020

Published in Comptes Rendus. Mathématique. Académie des Sciences, Paris (Search for Journal in Brave)

Copyright license Creative Commons Attribution 4.0 International

Full work available at URL https://arxiv.org/abs/1907.09566

zbMATH Keywords

Coulomb potentialground state of electronsinfinite mass limit

Mathematics Subject Classification ID

Heat equation (35K05) Methods of global Riemannian geometry, including PDE methods; curvature restrictions (53C21) Global geometric and topological methods (à la Gromov); differential geometric analysis on metric spaces (53C23) Applications of differential geometry to physics (53Z05) Diffusion processes and stochastic analysis on manifolds (58J65) Diffusion processes (60J60)

Abstract: Set $Psi:=-log(ildePsi)$, with $ildePsi>0$ the ground state of an arbitrary molecule with $n$ electrons in the infinite mass limit (neglecting spin/statistics). Let $SigmasubsetI{R}^{3n}$ be the set of singularities of the underlying Coulomb potential. We show that the metric measure space $IMM$ given by $I{R}^{3n}$ with its Euclidean distance and the measure ${\displaystyle }$ mu(dx)=e^{-2Psi(x)}dx ${\displaystyle }$ has a Bakry-Emery-Ricci tensor which is absolutely bounded by the the function $xmapsto|x-Sigma{|}^{-1}$, which we show to be an element of the Kato class induced by $IMM$. In addition, it is shown $IMM$ is stochastically complete, that is, the Brownian motion which is induced by a molecule is nonexplosive, and that the heat semigroup of $IMM$ has the $L^{infty}$-to-Lipschitz smoothing property. Our proofs reveal a fundamental connection between the above geometric/probabilistic properties and recently obtained derivative estimates for $e^{Psi}$ by Fournais/So rensen, as well as Aizenman/Simon's Harnack inequality for Schr"odinger operators. Moreover, our results suggest to study general metric measure spaces having a Ricci curvature which is synthetically bounded from below/above by a function in the underlying Kato class.

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Cited in

(10)

• Heat flow regularity, Bismut-Elworthy-Li's derivative formula, and pathwise couplings on Riemannian manifolds with Kato bounded Ricci curvature
• Tamed spaces -- Dirichlet spaces with distribution-valued Ricci bounds
• Mini-workshop: Variable curvature bounds, analysis and topology on Dirichlet spaces. Abstracts from the mini-workshop held December 5--11, 2021 (hybrid meeting)
• Molecules as Riemannian manifolds
• Metric measure spaces and synthetic Ricci bounds: fundamental concepts and recent developments
• Heat kernels, stochastic processes and functional inequalities. Abstracts from the workshop held October 30 -- November 5, 2022
• Heat kernel bounds and Ricci curvature for Lipschitz manifolds
• Vector calculus for tamed Dirichlet spaces
• Curvature bound of Dyson Brownian motion
• Riemannian three dimensional molecular spaces

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