A revised version of the well-established B97-D density functional approximation with
general applicability for chemical properties of large systems is proposed. Like B97-D, it is …

The adsorption energy of a molecule onto the surface of a material underpins a wide array of
applications, spanning heterogeneous catalysis, gas storage, and many more. It is the key …

QMCPACK is an open source quantum Monte Carlo package for ab initio electronic
structure calculations. It supports calculations of metallic and insulating solids, molecules …

Kohn–Sham density functional theory (DFT) is routinely used for the fast electronic structure
computation of large systems and will most likely continue to be the method of choice for the …

Abstract The Bernal-Fowler ice rules stipulate that each water molecule in an ice crystal
should form four hydrogen bonds. However, in extreme or constrained conditions, the …

We present an overview of the variational and diffusion quantum Monte Carlo methods as
implemented in the casino program. We particularly focus on developments made in the last …

Quantum-mechanical methods are used for understanding molecular interactions
throughout the natural sciences. Quantum diffusion Monte Carlo (DMC) and coupled cluster …

Abstract Diffusion Monte Carlo (DMC) based on fixed-node approximation has enjoyed
significant developments in the past decades and become one of the go-to methods when …

Wet carbon interfaces are ubiquitous in the natural world and exhibit anomalous properties,
which could be exploited by emerging technologies. However, progress is limited by lack of …

Non-covalent interactions pervade all matter and play a fundamental role in layered
materials, biological systems, and large molecular complexes. Despite this, our accumulated …