Development of Many-Body Perturbation Theory

Halogenated Graphdiyne and Graphyne Single Layers: A Systematic Study

Graphyne and graphdiyne families of flat carbon (sp2/sp) networks with high degrees of π-conjunction are attracting much attention due to their promising electronic, optical, and mechanical properties. In the present investigation we have studied the structural, mechanical, electrical and optical properties of halogenated graphdiyne and graphyne. The optical spectra of pure and halog...

Third-order many-body perturbation theory applied to Kondo-type dynamics in diluted magnetic semiconductors

Creation and Annihilation Operators

Creation and annihilation operators are used in many-body quantum physics because they provide a less awkward notation than symmetrized or antisymmetrized wave functions, and a convenient language for perturbation theory, etc. These notes are not intended to give anything but an introduction. For a much more extended discussion see books on many-body theory, such as Fetter and Walecka, Quantum ...

Møller–Plesset perturbation theory: from small molecule methods to methods for thousands of atoms

The development of Møller–Plesset perturbation theory (MPPT) has seen four different periods in almost 80 years. In the first 40 years (period 1), MPPT was largely ignored because the focus of quantum chemists was on variational methods. After the development of many-body perturbation theory by theoretical physicists in the 1950s and 1960s, a second 20-year long period started, during which MPn...

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...

Excitons in molecular crystals from first-principles many-body perturbation theory: Picene versus pentacene

Pierluigi Cudazzo,1 Matteo Gatti,1 and Angel Rubio1,2 1Nano-Bio Spectroscopy Group and ETSF Scientific Development Centre, Departamento Fı́sica de Materiales, Universidad del Paı́s Vasco UPV/EHU, Centro de Fı́sica de Materiales CSIC-UPV/EHU-MPC and DIPC, Avenida Tolosa 72, E-20018 San Sebastián, Spain 2Fritz-Haber-Institut der Max-Planck-Gesellschaft, Theory Department, Faradayweg 4-6, D-14195 Ber...