Efficient ab initio many-body calculations based on sparse modeling of Matsubara Green's function

Ab Initio Geometry and Bright Excitation of Carotenoids: Quantum Monte Carlo and Many Body Green's Function Theory Calculations on Peridinin.

In this letter, we report the singlet ground state structure of the full carotenoid peridinin by means of variational Monte Carlo (VMC) calculations. The VMC relaxed geometry has an average bond length alternation of 0.1165(10) Å, larger than the values obtained by DFT (PBE, B3LYP, and CAM-B3LYP) and shorter than that calculated at the Hartree-Fock (HF) level. TDDFT and EOM-CCSD calculations on...

Ab Initio Many-Body Calculations of Deuteron-4He Scattering And 6Li States

Optical and energy-loss spectra of MgO, ZnO, and CdO from ab initio many-body calculations

We compute optical properties including excitonic effects for the equilibrium polymorphs of three group-II metal monoxides by solving the Bethe-Salpeter equation. The underlying electronic structures are based on results of a recently developed GW approach starting from a hybrid exchange-correlation functional. The resulting quasiparticle band structures are discussed with respect to their mapp...

pKa predictions of some aniline derivatives by ab initio calculations

: In this work, different levels of theory containing HF, B3LYP, and MP2 with different basis sets such as 6-31G, 6-31G*, 6-311G, 6-311+G, 6-31+G*, 6-31+G are used to predict relative acidity constants of some aniline derivatives. Three different kinds of radii containing UAHF, Bondi, and Pauling are used to study how cavity forms change acidity constants. In all cases, DPCM model is used to si...

Ab Initio Calculations on Some C3SiH4 Isomers