Global solutions of Hartree-Fock theory and their consequences for strongly correlated quantum systems
Abstract
We present a density matrix approach for computing global solutions of Hartree-Fock theory, based on semidefinite programming (SDP), that gives upper and lower bounds on the Hartree-Fock energy of quantum systems. Equality of the upper- and lower-bound energies guarantees that the computed solution is the globally optimal solution of Hartree-Fock theory. For strongly correlated systems the SDP approach provides an alternative to the locally optimized Hartree-Fock energies and densities from the standard solution of the Euler-Lagrange 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
- E-Print:
- Phys. Rev. A 89, 010502(R) (2014)