Related Experiment Video
Updated: Aug 23, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Entropy on charge density: making the quantum mechanical connection
16030 Naval Research Laboratory, Washington, DC 20375-5000, USA.
Abstract:
Entropy maximization has proven effective in treating certain aspects of the phase problem of X-ray diffraction. Much of its development has been expressed in probabilistic language, although image enhancement has been somewhat more physical or geometric in description. Here phasing and entropy maximization are embedded in the quantum mechanical problem of reconstructing an electronic one-matrix under experimental constraints. Entropy on an N-representable one-particle density matrix is well defined. The entropy is the expected form, and it is a simple function of the one-matrix eigenvalues which all must be non-negative. Certain other properties are pertinent to phasing which is implicit in one-matrix reconstruction governed by entropy maximization. Throughout this work reference is made to informational entropy, not the entropy of thermodynamics.
Related Concept Videos
The Quantum-Mechanical Model of an Atom
The Uncertainty Principle
Continuous Charge Distributions
The electric charge can also be subjected to an analogical...
Energy Associated With a Charge Distribution
Coulomb's Law
Newton's third law applies to the Coulomb force — the force on...
Entropy