DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners. The format of the paper is that of a roundtable discussion, in which the participants express and exchange views on DFT in the form of 302 individual contributions, formulated as responses to a preset list of 26 questions. Supported by a bibliography of 777 entries, the paper represents a broad snapshot of DFT, anno 2022

Role of diapause in dispersal and invasion success by aquatic invertebrates

Review of existing literature shows an important role of diapause in dispersal of aquatic invertebrates. There is evidence that among aquatic invertebrates, the role of diapause in dispersal can be important in crustaceans, specifically for species that produce resting eggs. Analysis of dispersal vectors of diapausing species revealed the increasing role of human-mediated vectors of species dispersal during last century (intentional and unintentional introductions, specifically associated with shipping) in comparison with natural vectors (currents, wind, birds). Generally, the role of human-mediated vectors is most important for species dispersal across geographical barriers and into large aquatic ecosystems affected by shipping. Current human-mediated transport vectors increase rates of aquatic species introductions in many orders of magnitude in comparison with historical nature-driven species dispersal rates. Ability to develop diapausing resting stages facilitates species survival during movement across geographical barriers under extreme conditions, such as in ballast tanks of ships. Case studies for invasive species of Cladocera show that some invaders may possess adaptive life cycles, switching to the early prolonged gamogenetic reproduction, which facilitates their invasion success into novel ecosystems and further dispersal by both natural and human-mediated vectors

Application of renormalized coupled-cluster methods to potential function of water

Abstract The goal of this paper is to examine the performance of the conventional and renormalized single-reference coupled-cluster (CC) methods in calculations of the potential energy surface of the water molecule. A comparison with the results of the internally contracted multi-reference configuration interaction calculations including the quasi-degenerate Davidson correction (MRCI(Q)) and the spectroscopically accurate potential energy surface of water resulting from the use of the energy switching (ES) approach indicates that the relatively inexpensive completely renormalized (CR) CC methods with singles (S), doubles (D), and a non-iterative treatment of triples (T) or triples and quadruples (TQ), such as CR-CCSD(T), CR-CCSD(TQ), and the recently developed rigorously size extensive extension of CR-CCSD(T), termed CR-CC(2,3), provide substantial improvements in the results of conventional CCSD(T) and CCSD(TQ) calculations at larger internuclear separations. It is shown that the CR-CC(2,3) results corrected for the effect of quadruply excited clusters through the CR-CC(2,3)+Q approach can compete with the highly accurate MRCI(Q) data. The excellent agreement between the CR-CC(2,3)+Q and MRCI(Q) results suggests ways of improving the global potential energy surface of water resulting from the use of the ES approach in the regions of intermediate bond stretches and intermediate energies connecting the region of the global minimum with the asymptotic regions