Quantal Density Functional TheoryQuantal density functional theory (Q-DFT) is a new local effective potential energy theory of the electronic structure of matter. It is a description in terms of classical fields that pervade all space, and their quantal sources. The fields, which are explicitly defined, are separately representative of the many-body electron correlations present in such a description, namely, those due to the Pauli exclusion principle, Coulomb repulsion, correlation-kinetic, and correlation-current-density effects. The book further describes Schrödinger theory from the new perspective of fields and quantal sources. It also explains the physics underlying the functionals and functional derivatives of traditional DFT. |
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component Correlation-Kinetic effects corresponding Coulomb correlations Coulomb hole current density D(rt defined density functional theory density matrix density p(r differential virial theorem effective potential energy Ehrenfest's theorem eigenvalue electron correlations electron position electron-interaction energy electron-interaction potential energy energy functional Ex(r excited singlet external field Fext external potential energy Ɛee(r Feff rt Fermi hole Fext field Fext rt fractional charge functional derivative functional EKS ground and excited ground state density ground state energy Hamiltonian Hartree theory Hartree-Fock Hartree-Fock theory HF theory Hooke's atom integral virial interacting system ionization potential j(rt kinetic energy kinetic field Kohn-Sham KS-DFT model Fermions noninteracting Fermions nucleus orbitals p(N+w p(rt pair-correlation density Pauli exclusion principle Phys potential energy v(r Q-DFT quantal sources quantum rr't Sahni Schrödinger equation Schrödinger theory Sect Slater determinant Sp(r tensor time-independent total energy v(rt vanishes Vee(r virial theorem wavefunction WH(r Z(rt