Literature DB >> 35244434

Four-Dimensional Scaling of Dipole Polarizability in Quantum Systems.

Péter Szabó1, Szabolcs Góger1, Jorge Charry1, Mohammad Reza Karimpour1, Dmitry V Fedorov1, Alexandre Tkatchenko1.   

Abstract

Polarizability is a key response property of physical and chemical systems, which has an impact on intermolecular interactions, spectroscopic observables, and vacuum polarization. The calculation of polarizability for quantum systems involves an infinite sum over all excited (bound and continuum) states, concealing the physical interpretation of polarization mechanisms and complicating the derivation of efficient response models. Approximate expressions for the dipole polarizability, α, rely on different scaling laws α∝R^{3}, R^{4}, or R^{7}, for various definitions of the system radius R. Here, we consider a range of single-particle quantum systems of varying spatial dimensionality and having qualitatively different spectra, demonstrating that their polarizability follows a universal four-dimensional scaling law α=C(4μq^{2}/ℏ^{2})L^{4}, where μ and q are the (effective) particle mass and charge, C is a dimensionless excitation-energy ratio, and the characteristic length L is defined via the L^{2} norm of the position operator. This unified formula is also applicable to many-particle systems, as shown by accurately predicting the dipole polarizability of 36 atoms, 1641 small organic molecules, and Bloch electrons in periodic systems.

Entities:  

Year:  2022        PMID: 35244434     DOI: 10.1103/PhysRevLett.128.070602

Source DB:  PubMed          Journal:  Phys Rev Lett        ISSN: 0031-9007            Impact factor:   9.161


  2 in total

1.  A quantum-chemical perspective on the laser-induced alignment and orientation dynamics of the CH3 X (X = F, Cl, Br, I) molecules.

Authors:  Irén Simkó; Kalyani Chordiya; Attila G Császár; Mousumi Upadhyay Kahaly; Tamás Szidarovszky
Journal:  J Comput Chem       Date:  2022-01-27       Impact factor: 3.672

2.  A Density Functional Theory and Information-Theoretic Approach Study of Interaction Energy and Polarizability for Base Pairs and Peptides.

Authors:  Dongbo Zhao; Shubin Liu; Dahua Chen
Journal:  Pharmaceuticals (Basel)       Date:  2022-07-28
  2 in total

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