New JCTC paper from Tomi Ketolainen, Nikola Macháčová and František Karlický

Optical Gaps and Excitonic Properties of 2D Materials by Hybrid TD-DFT: Evidences for Monolayers and Prospects for vdW Heterostructures (ACS) Tomi Ketolainen, Nikola Macháčová, and František Karlický Abstract The optical properties of two-dimensional (2D) materials are accurately described by many-body methods including specifically pronounced electron-electron and electron-hole effects. Such methods are, however, computationally demanding and…

New publication by Roman Fanta

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…

Matúš Dubecký paper accepted to JCTC

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…

Paper from Miroslav Kolos accepted to PCCP

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…

Paper from F. Karlický and student J. Turoň accepted in Carbon

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…