We demonstrate that the multipoles associated with the density matrix are truly observable quantities that can be unambiguously determined from intensity moments. Given their correct transformation properties, these multipoles are the natural variables to deal with a number of problems in the quantum domain. In the case of polarization, the moments are measured after the light has passed through two quarter-wave plates, one half-wave plate, and a polarizing beam splitter for specific values of the angles of the wave plates. For more general two-mode problems, equivalent measurements can be performed.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1364/OL.443053 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Completely Multipolar Model for Many-Body Water-Ion and Ion-Ion Interactions.
J Phys Chem Lett
January 2025
Kenneth S. Pitzer Theory Center and Department of Chemistry, University of California, Berkeley, California 94720, United States.
This work constructs an advanced force field, the Completely Multipolar Model (CMM), to quantitatively reproduce each term of an energy decomposition analysis (EDA) for aqueous solvated alkali metal cations and halide anions and their ion pairings. We find that all individual EDA terms remain well-approximated in the CMM for ion-water and ion-ion interactions, except for polarization, which shows errors due to the partial covalency of ion interactions near their equilibrium. We quantify the onset of the dative bonding regime by examining the change in molecular polarizability and Mayer bond indices as a function of distance, showing that partial covalency manifests by breaking the symmetry of atomic polarizabilities while strongly damping them at short-range.
View Article and Find Full Text PDFPerformance Tuning of Polarizable Gaussian Multipole Model in Molecular Dynamics Simulations.
J Chem Theory Comput
January 2025
Chemical and Materials Physics Graduate Program, Departments of Molecular Biology and Biochemistry, Chemical and Biomolecular Engineering, Materials Science and Engineering, and Biomedical Engineering, University of California, Irvine, Irvine, California 92697, United States.
Molecular dynamics (MD) simulations are essential for understanding molecular phenomena at the atomic level, with their accuracy largely dependent on both the employed force field and sampling. Polarizable force fields, which incorporate atomic polarization effects, represent a significant advancement in simulation technology. The polarizable Gaussian multipole (pGM) model has been noted for its accurate reproduction of ab initio electrostatic interactions.
View Article and Find Full Text PDFElectronic Polarizability Tunes the Function of the Human Bestrophin 1 Cl Channel.
J Chem Theory Comput
January 2025
Department of Physics, Clarendon Laboratory, University of Oxford, Oxford OX1 3PU, U.K.
Mechanisms of anion permeation within ion channels and nanopores remain poorly understood. Recent cryo-electron microscopy structures of the human bestrophin 1 Cl channel (hBest1) provide an opportunity to evaluate ion interactions predicted by molecular dynamics (MD) simulations against experimental observations. Here, we implement the fully polarizable force field AMOEBA in MD simulations on different conformations of hBest1.
View Article and Find Full Text PDFEnabling electric field model of microscopically realistic brain.
Brain Stimul
December 2024
Department of Electrical and Computer Eng., Worcester Polytechnic Inst., Worcester, MA, USA; Department of Mathematical Sciences, Worcester Polytechnic Inst., Worcester, MA, USA.
Background: Modeling brain stimulation at the microscopic scale may reveal new paradigms for various stimulation modalities.
Objective: We present the largest map to date of extracellular electric field distributions within a layer L2/L3 mouse primary visual cortex brain sample. This was enabled by the automated analysis of serial section electron microscopy images with improved handling of image defects, covering a volume of 250 × 140 × 90 μm³.
Efficient Polarizable QM/MM Using the Direct Reaction Field Hamiltonian with Electrostatic Potential Fitted Multipole Operators.
J Chem Theory Comput
January 2025
Aix Marseille Univ, CNRS, ICR, 13397 Marseille, France.
Electronic polarization and dispersion are decisive actors in determining interaction energies between molecules. These interactions have a particularly profound effect on excitation energies of molecules in complex environments, especially when the excitation involves a significant degree of charge reorganization. The direct reaction field (DRF) approach, which has seen a recent revival of interest, provides a powerful framework for describing these interactions in quantum mechanics/molecular mechanics (QM/MM) models of systems, where a small subsystem of interest is described using quantum chemical methods and the remainder is treated with a simple MM force field.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!