Stochastic many-body perturbation theory for electron correlation energies

Calculation of Dissociation Energies Using Many - Body Perturbation Theory

A major task for theoretical chemists is the development of methods to predict energy differences with chemical accuracy. Most quantum chemists agree that accurate prediction of relative energies requires application of theories that include electron correlation effects, effects not treated in self-consistent-field (SCF) calculations [1-4]. Estimates of molecular correlation energy have been ob...

Accuracy and limitations of second-order many-body perturbation theory for predicting vertical detachment energies of solvated-electron clusters.

Vertical electron detachment energies (VDEs) are calculated for a variety of (H(2)O)(n)(-) and (HF)(n)(-) isomers, using different electronic structure methodologies but focusing in particular on a comparison between second-order Møller-Plesset perturbation theory (MP2) and coupled-cluster theory with noniterative triples, CCSD(T). For the surface-bound electrons that characterize small (H(2)O)...

SAPT A Program for Many Body Symmetry Adapted Perturbation Theory Calculations of Intermolecular Interaction Energies

Bond breaking and bond formation: how electron correlation is captured in many-body perturbation theory and density-functional theory.

For the paradigmatic case of H(2) dissociation, we compare state-of-the-art many-body perturbation theory in the GW approximation and density-functional theory in the exact-exchange plus random-phase approximation (RPA) for the correlation energy. For an unbiased comparison and to prevent spurious starting point effects, both approaches are iterated to full self-consistency (i.e., sc-RPA and sc...

Quantum Many–Body Problems and Perturbation Theory

We show that the existence of algebraic forms of exactly-solvable A−B− C−D and G2, F4 Olshanetsky-Perelomov Hamiltonians allow to develop the algebraic perturbation theory, where corrections are computed by pure algebraic means. A classification of perturbations leading to such a perturbation theory based on representation theory of Lie algebras is given. In particular, this scheme admits an ex...