Benchmarking lattice energy of a model 1D molecular HF crystal (Springer) Roman Fanta; Vladimír Kolesár; Ján Šimunek; Matúš Dubecký Abstract State-of-the-art benchmark lattice energies of 1D hydrogen fluoride model crystal are presented. Many-body expanded coupled-cluster CCSD(T) extrapolated to the complete basis set, and thermodynamic limit results in −7.5±0.1 kcal/mol per molecule. One-determinant fixed-node diffusion Monte…
Téma: Adsorpce atomů a malých molekul na grafen
Toward Accurate Hydrogen Bonds by Scalable Quantum Monte Carlo (ACS) Matúš Dubecký; Petr Jurečka; Lubos Mitas; Matej Ditte; Roman Fanta Abstract Single-determinant (SD) fixed-node diffusion Monte Carlo (FNDMC) gains popularity as a benchmark method scalable to large noncovalent systems, although its accuracy limits are not yet fully mapped out. We report on an interesting example…
Accurate many-body calculation of electronic and optical band gap of bulk hexagonal boron nitride (RSC) Miroslav Kolos and František Karlický Abstract Many-body perturbational GW approximation in conjunction with the Bethe–Salpeter equation (BSE) has been employed to calculate accurate electronic and optical band gaps of bulk hexagonal boron nitride (h-BN) in the two most important stacking…
Téma: Počítačové návrhy vrstevnatých heterostruktur pro solární články
Téma: Studium nekovalentních interakcí v molekulárních klastrech metodami ab initio
Fluorographane C2FH: Stable and wide band gap insulator with huge excitonic effect (Elsevier) František Karlický; Josef Turoň Abstract We present structural, vibrational, electronic and optical properties of recently prepared fully fluorinated and hydrogenated graphene, called fluorographane. We consider 1:1 ratio of F and H adatoms and we carefully investigate possible structural conformers in C2FH stoichiometric…
