Variational 2-RDM Method
Copyright (c) A. W. Schlimgen and D. A. Mazziotti 2019
The variational 2-RDM method computes the ground-state energy as a functional of the 2-RDM constrained by N-representability conditions. This implementation, written mainly by A. W. Schlimgen, is based on code by D. A. Mazziotti. Optimization is performed by the boundary-point algorithm for semidefinite programming, developed for 2-RDMs by D. A. Mazziotti in Ref. [1]. Additional information is given in Refs. [2-7].
Selected References
[1] D. A. Mazziotti, Phys. Rev. Lett. 106, 083001 (2011). "Large-scale semidefinite programming for many-electron quantum mechanics"
[2] A. W. Schlimgen, C. W. Heaps, and D. A. Mazziotti, J. Phys. Chem. Lett. 7, 627-631 (2016). "Entangled Electrons Foil Synthesis of Elusive Low-Valent Vanadium Oxo Complex"
[3] A. R. McIsaac and D. A. Mazziotti, Phys. Chem. Chem. Phys. 19, 4656-4660 (2017). "Ligand Non-innocence and Strong Correlation in Manganese Superoxide Dismutase Mimics"
[4] A.W. Schlimgen and D. A. Mazziotti, J. Phys. Chem. A 121, 9377-9384 (2017). "Static and Dynamic Electron Correlation in the Ligand Noninnocent Oxidation of Nickel Dithiolates"
[5] M. Sajjan and D. A. Mazziotti, Commun. Chem. (Nature) 1, 31 (2018). "Current-constrained density-matrix theory to calculate molecular conductivity with increased accuracy"
[6] S. Safaei and D. A. Mazziotti, Phys. Rev. B 98, 045122 (2018). "Quantum signature of exciton condensation"
[7] J. M. Montgomery and D. A. Mazziotti, J. Phys. Chem. A 122, 4988-4996 (2018). "Strong Electron Correlation in Nitrogenase Cofactor, FeMoco"