Variational minimization of atomic and molecular ground-state energies via the two-particle reduced density matrix

By D. Mazziotti. 2002

162 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Physical and Theoretical Chemistry

View Paper: https://www.semanticscholar.org/paper/7ba1eabad887e80d32f9d77c16a24440c62a93b0

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Atomic and Molecular Physics, and Optics

1. Konrad Patkowski
2. E. Hohenstein
3. L. Burns
4. Susi Lehtola
5. Robert M. Parrish
6. Holger Kruse

In Physical and Theoretical Chemistry

1. E. Hohenstein
2. L. Burns
3. Susi Lehtola
4. Holger Kruse
5. Konrad Patkowski

Citations in the corpus

• Psi4 1.4: Open-source software for high-throughput quantum chemistry. (2020, methodology): “198,245,246 Version 0.9 of v2rdm_casscf can perform approximate CASSCF calculations involving active spaces as large as 50 electrons in 50 orbitals 198 and is compatible with both conventional four-center electron repulsion integrals (ERI) and DF/Cholesky decomposition approximations.”