ﻻ يوجد ملخص باللغة العربية
Finite temperature density functional theory provides, in principle, an exact description of the thermodynamical equilibrium of many-electron systems. In practical applications, however, the functionals must be approximated. Efficient and physically meaningful approximations can be developed if relevant properties of the exact functionals are known and taken into consideration as constraints. In this work, derivations of exact properties and scaling relations for the main quantities of finite temperature density functional theory are presented. In particular, a coordinate scaling transformation at finite temperature is introduced and its consequences are elucidated.
A previous analysis of scaling, bounds, and inequalities for the non-interacting functionals of thermal density functional theory is extended to the full interacting functionals. The results are obtained from analysis of the related functionals from
Finite temperature density functional theory requires representations for the internal energy, entropy, and free energy as functionals of the local density field. A central formal difficulty for an orbital-free representation is construction of the c
Since the Time-Dependent Density Functional Theory is mathematically formulated through non-linear coupled time-dependent 3-dimensional partial differential equations it is natural to expect a strong sensitivity of its solutions to variations of the
We present an ab-initio approach for grand canonical ensembles in thermal equilibrium with local or nonlocal external potentials based on the one-reduced density matrix. We show that equilibrium properties of a grand canonical ensemble are determined
The magnetic properties of the intermetallic compound FeAl are investigated using exact exchange density functional theory. This is implemented within a state of the art all-electron full potential method. We find that FeAl is magnetic with a moment