224 citations · 1.9k across the 92 of their papers we have counts for
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Comparison of one-dimensional and quasi-one-dimensional Hubbard models from the variational two-electron reduced-density-matrix method
Nicholas C. Rubin, David A. Mazziotti
Minimizing the energy of an -electron system as a functional of a two-electron reduced density matrix (2-RDM), constrained by necessary -representability conditions (conditio…
Generalized Pauli conditions on the spectra of one-electron reduced density matrices of atoms and molecules
Romit Chakraborty, David A. Mazziotti
The Pauli exclusion principle requires the spectrum of the occupation numbers of the one-electron reduced density matrix (1-RDM) to be bounded by one and zero. However, for a 1-RDM…
Global solutions of restricted open-shell Hartree-Fock theory from semidefinite programming with applications to strongly correlated quantum systems
Srikant Veeraraghavan, David A. Mazziotti
We present a density matrix approach for computing global solutions of restricted open-shell Hartree-Fock theory, based on semidefinite programming (SDP), that gives upper and lowe…
Molecule-optimized Basis Sets and Hamiltonians for Accelerated Electronic Structure Calculations of Atoms and Molecules
Gergely Gidofalvi, David A. Mazziotti
Molecule-optimized basis sets, based on approximate natural orbitals, are developed for accelerating the convergence of quantum calculations with strongly correlated (multi-referen…