This topical review describes the methodology of continuum variational and diffusion
quantum Monte Carlo calculations. These stochastic methods are based on many-body …

In this Colloquium the theory of silicon nanowires is reviewed. Nanowires with diameters
below 10 nm are the focus, where quantum effects become important and the properties …

Determining the stability of molecules and condensed phases is the cornerstone of atomistic
modeling, underpinning our understanding of chemical and materials properties and …

Excitation gaps are of considerable significance in electronic structure theory. Two different
gaps are of particular interest. The fundamental gap is defined by charged excitations, as the …

Nanomedicine is the process of diagnosing, treating, and preventing disease and traumatic
injury, of relieving pain, and of preserving and improving human health, using molecular …

Nanostructured silicon carbide has unique properties that make it useful in microelectronics,
optoelectronics, and biomedical engineering. In this paper, the fabrication methods as well …

First principles electronic structure simulations are used to study the atomistic detail of the
interaction between organic surfactant molecules and the surfaces of CdSe semiconductor …

Silicon nanoparticles (NPs) of∼ 4.5 (1.10) nm from a room-temperature solution route are
terminated by a silanization method for the first time. Energy-selected emission is observed …

Calculations of the electronic structure of solids began decades ago, but only recently have
solid-state quantum techniques become sufficiently reliable that their application is nearly as …

As we learn more about the physics, chemistry and engineering of materials at the
nanoscale, we find that the development of a complete understanding is not (in general) …