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- David A. Mazziotti
- Physical review letters
- 2004

Determining the energy and properties of an N-electron molecule through a two-electron variational optimization has been a dream for more than half a century. While optimizations, using two-electronâ€¦ (More)

- David A. Mazziotti
- Physical review. E, Statistical, nonlinear, andâ€¦
- 2002

The notion of purification is generalized to treat correlated reduced density matrices. Traditionally, purification denotes the process by which a one-particle reduced density matrix (1-RDM) is madeâ€¦ (More)

- A Eugene DePrince, David A. Mazziotti
- The Journal of chemical physics
- 2010

The isomerization of nitrosomethane to trans-formaldoxime is treated with the parametric variational two-electron reduced-density-matrix (2-RDM) method. In the parametric 2-RDM method, theâ€¦ (More)

- David A. Mazziotti
- Chemical reviews
- 2012

- David A. Mazziotti
- The Journal of chemical physics
- 2004

Direct variational calculation of two-electron reduced density matrices (2-RDMs) for many-electron atoms and molecules in nonminimal basis sets has recently been achieved through the use ofâ€¦ (More)

- David A. Mazziotti
- Physical review letters
- 2011

The energy of a many-electron quantum system can be approximated by a constrained optimization of the two-electron reduced density matrix (2-RDM) that is solvable in polynomial time by semidefiniteâ€¦ (More)

- Stefan Pabst, Loren Greenman, Phay J Ho, David A. Mazziotti, Robin Santra
- Physical review letters
- 2011

The creation of superpositions of hole states via single-photon ionization using attosecond extreme-ultraviolet pulses is studied with the time-dependent configuration-interaction singles (TDCIS)â€¦ (More)

- Brittany A Rohrman, David A. Mazziotti
- The journal of physical chemistry. B
- 2005

Treatment of sickle-cell anemia by hydroxyurea has been shown to decrease patient mortality by 40%. In a rate-limiting step, hydroxyurea reacts with hemoglobin to form the nitroxide radical, whichâ€¦ (More)

- TamÃ¡s JuhÃ¡sz, David A. Mazziotti
- The Journal of chemical physics
- 2004

In the variational 2-particle-reduced-density-matrix (2-RDM) method, the ground-state energy is minimized with respect to the 2-particle reduced density matrix, constrained by N-representabilityâ€¦ (More)

- Katherine B Shakman, David A. Mazziotti
- The journal of physical chemistry. A
- 2007

The clinical efficacy of nonsteroidal anti-inflammatory drugs has been related to ionization energies [Mehler and Gerhards, Int. J. Quantum Chem. 1989, 25, 205]. In this paper we employ modernâ€¦ (More)