Paweł Sałek

TL;DR: Dalton is a powerful general‐purpose program system for the study of molecular electronic structure at the Hartree–Fock, Kohn–Sham, multiconfigurational self‐consistent‐field, Møller–Plesset, configuration‐interaction, and coupled‐cluster levels of theory.

TL;DR: The recently proposed CAM-B3LYP exchange-correlation energy functional, based on a partitioning of the r operator in the exchange interaction into long- and short-range components, is assessed for the determination of molecular thermochemistry, structures, and second order response properties.

TL;DR: In this paper, the authors present density-functional theory for linear and nonlinear response functions using an explicit exponential parametrization of the density operator, derived using two alternative variation principles, namely, the Ehrenfest principle and the quasienergy principle, giving different but numerically equivalent formulas.

TL;DR: Calculations with hybrid density functional demonstrate that finite graphene ribbons behave as half-semiconductors, showing that the spin-dependent band gap can be changed in a wide range, making possible many applications in spintronics.