Global solutions of HartreeFock theory and their consequences for strongly correlated quantum systems
Abstract
We present a density matrix approach for computing global solutions of HartreeFock theory, based on semidefinite programming (SDP), that gives upper and lower bounds on the HartreeFock energy of quantum systems. Equality of the upper and lowerbound energies guarantees that the computed solution is the globally optimal solution of HartreeFock theory. For strongly correlated systems the SDP approach provides an alternative to the locally optimized HartreeFock energies and densities from the standard solution of the EulerLagrange equations. Applications are made to the potential energy curves of the H4 dimer and the N2 molecule.
 Publication:

Physical Review A
 Pub Date:
 January 2014
 DOI:
 10.1103/PhysRevA.89.010502
 arXiv:
 arXiv:1308.0272
 Bibcode:
 2014PhRvA..89a0502V
 Keywords:

 31.10.+z;
 Theory of electronic structure electronic transitions and chemical binding;
 Physics  Chemical Physics;
 Mathematical Physics;
 Physics  Computational Physics;
 Quantum Physics
 EPrint:
 Phys. Rev. A 89, 010502(R) (2014)