Thermodynamic extension of density-functional theory. I. Basic Massieu function, its Legendre and Massieu-Planck transforms for equilibrium state in terms of density matrix

Details Thermodynamic extension of density-functional theory. I. Basic Massieu function, its Legendre and Massieu-Planck transforms for equilibrium state in terms of density matrix Thermodynamic extension of density-functional theory. I. Basic Massieu function, its Legendre and Massieu-Planck transforms for equilibrium state in terms of density matrix

2009-01-08

arxiv.org/abs/0901.1060v4

Physics

Chemical Physics

36 pages, 2 tables

Scientific paper

A general formulation of the equilibrium state of a many-electron system in terms of a (mixed-state, ensemble) density matrix operator in the Fock space, based on the maximum entropy principle, is introduced. Various characteristic functions/functionals are defined and investigated: the basic Massieu function for fully open thermodynamic system (ensemble), the effective action function for the fully closed (isolated) system, and a series of Legendre transforms for partially open/closed ones - the Massieu functions. Convexity and/or concavity properties of these functions are determined, their first and second derivatives with respect to all arguments are obtained. Other characteristic functions - the Gibbs-Helmholtz functions - are obtained from previous ones as their Massieu-Planck transforms, i.e. by specific transformation of arguments (which involves the temperature) and by applying the temperature with the minus as a prefactor. Such functions are closer to traditional (Gibbs, Helmholtz) thermodynamic potentials. However, the first and second derivatives of these functions represent more complicated expressions than derivatives of the Massieu functions. All introduced functions are suitable for application to the extensions of the density functional theory, both at finite and zero temperature.

Affiliated with

Also associated with

No associations

Rating

Thermodynamic extension of density-functional theory. I. Basic Massieu function, its Legendre and Massieu-Planck transforms for equilibrium state in terms of density matrix does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Thermodynamic extension of density-functional theory. I. Basic Massieu function, its Legendre and Massieu-Planck transforms for equilibrium state in terms of density matrix, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Thermodynamic extension of density-functional theory. I. Basic Massieu function, its Legendre and Massieu-Planck transforms for equilibrium state in terms of density matrix will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-62802