Abstract
The paper describes a new approach to the thermodynamic formalization for calculation of molecular energy and charge distribution in ground state by means of the variational equation of DFT. In order to thermodynamically formalize the molecular calculation, the pseudo chemical potential (PCP) is conceptualized, where a molecule is broken into multi-phase(atom) one-component(electron) systems and the energy of system is represented as PCP. Calculation of the molecular energy and atomic charge by PCP is put forward, thereafter the approach is proved to be valid and its efficiency (accuracy and calculation speed) is verified.
Highlights
In quantum theory for calculating molecular energy, atomic charge, structures and properties, excellent successes were achieved in calculation for many projects by establishment to ab initio and semi-empirical method of wave function theory (WFT)[1,2,3,4,5,6] in that electron wave function is variable quantity of energy minimization and density-function theory (DFT)[7,8] in that electron density is variable quantity
WFT, DFT and its varieties are all different in calculation accuracy and velocity, but both formalization of the variable quantity of energy minimization and the solution of the variational equation are based on the quantum theoretical formalization
In the variational equation which gives the electron density corresponding to minimum energy in DFT, Euler-Lagrange (EL) equation, an undefined multiplier μ is the energy per electron and electron migration measure
Summary
In quantum theory for calculating molecular energy, atomic charge, structures and properties, excellent successes were achieved in calculation for many projects by establishment to ab initio and semi-empirical method of wave function theory (WFT)[1,2,3,4,5,6] in that electron wave function is variable quantity of energy minimization and density-function theory (DFT)[7,8] in that electron density is variable quantity. The ab initio method of WFT is widely used for calculating the properties of the molecules because of its high accuracy[9,10,11,12,13]. It is infeasible for calculating the molecules with a large quantity of atoms, because the more quantity of atoms is given, the longer it takes to calculate. WFT, DFT and its varieties are all different in calculation accuracy and velocity, but both formalization of the variable quantity of energy minimization and the solution of the variational equation are based on the quantum theoretical formalization. Where θ is finite temperature of the thermal equilibrium system, A is the free energy of θ, v(r) electron system and
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