Low-rank spectral expansions of two electron excitations for the acceleration of quantum chemistry calculations

Strongly correlated barriers to rotation from parametric two-electron reduced-density-matrix methods in application to the isomerization of diazene

(2012) Andrew M. Sand et al.   JOURNAL OF CHEMICAL PHYSICS

Connection of an elementary class of parametric two-electron reduced-density-matrix methods to the coupled electron-pair approximations

(2012) A. Eugene DePrince et al.   MOLECULAR PHYSICS

Isoelectronic analogue of oxywater: a parametric two-electron reduced-density-matrix study of ammonia oxide

(2012) Erik P. Hoy et al.   MOLECULAR PHYSICS

Tensor decomposition in post-Hartree–Fock methods. I. Two-electron integrals and MP2

(2011) Udo Benedikt et al.   JOURNAL OF CHEMICAL PHYSICS

Testing the parametric two-electron reduced-density-matrix method with improved functionals: Application to the conversion of hydrogen peroxide to oxywater

(2011) Christine A. Schwerdtfeger et al.   JOURNAL OF CHEMICAL PHYSICS

Tensor factorizations of local second-order Møller–Plesset theory

(2011) Jun Yang et al.   JOURNAL OF CHEMICAL PHYSICS

A natural orbital functional for multiconfigurational states

(2011) M. Piris et al.   JOURNAL OF CHEMICAL PHYSICS

Populations of Carbonic Acid Isomers at 210 K from a Fast Two-Electron Reduced-Density Matrix Theory

(2011) Christine A. Schwerdtfeger et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Rank restriction for the variational calculation of two-electron reduced density matrices of many-electron atoms and molecules

(2011) Kasra Naftchi-Ardebili et al.   PHYSICAL REVIEW A

Communication: The role of the positivity N-representability conditions in natural orbital functional theory

(2010) M. Piris et al.   JOURNAL OF CHEMICAL PHYSICS

Isomerization of nitrosomethane to formaldoxime: Energies, geometries, and frequencies from the parametric variational two-electron reduced-density-matrix method

(2010) A. Eugene DePrince et al.   JOURNAL OF CHEMICAL PHYSICS

Higher order singular value decomposition in quantum chemistry

(2010) F. Bell et al.   MOLECULAR PHYSICS

Parametrization of the two-electron reduced density matrix for its direct calculation without the many-electron wave function: Generalizations and applications

(2010) David A. Mazziotti   PHYSICAL REVIEW A

Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency

(2009) Francesco Aquilante et al.   JOURNAL OF CHEMICAL PHYSICS

Parametrization of the Two-Electron Reduced Density Matrix for its Direct Calculation without the Many-Electron Wave Function

(2008) David A. Mazziotti   PHYSICAL REVIEW LETTERS