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Hyperinsulinemic-Euglycemic Clamp in the Conscious Rat

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Published on: February 7, 2011

Optimal diabatic bases via thermodynamic bounds.

Sina Yeganeh¹, Troy Van Voorhis

¹Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139-4307, USA.

The Journal of Chemical Physics

|September 22, 2011

Summary

This study introduces a new method to optimize diabatic states for kinetic processes. It uses thermodynamic free energy minimization to ensure accurate calculations of system states.

Area of Science:

Quantum Chemistry
Chemical Physics
Theoretical Chemistry

Background:

Accurate kinetic process descriptions, like those using Fermi's golden rule, depend on defining initial and final system states.
Existing methods for obtaining these diabatic-like states lack a reliable accuracy evaluation criterion.

Purpose of the Study:

To develop a robust criterion for selecting optimal diabatic states for use in incoherent rate expressions.
To establish a method for rotating initial diabatic states into an optimized set.

Main Methods:

A novel approach is presented that rotates initial diabatic states to an optimized set.
The optimization process minimizes the impact of non-diabatic terms on thermodynamic free energy, using the Gibbs-Bogoliubov (GB) bound as the criterion.

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The method is derived for a two-site system and generalized for any electronic system Hamiltonian, employing efficient numerical minimization techniques.

Main Results:

The study successfully derives the Gibbs-Bogoliubov free energy for a two-site system and generalizes it.
Numerical minimization under orthogonality constraints yields optimized diabatic states.
Calculations reveal a clear transition from localized to delocalized states across various parameter regimes.

Conclusions:

The developed Gibbs-Bogoliubov criterion provides a robust method for optimizing diabatic states in kinetic process calculations.
The approach offers a way to improve the accuracy of theoretical descriptions of chemical dynamics.
The observed transition from localized to delocalized states provides insights into system behavior.