The tight-binding method of modelling materials lies between the very accurate, very expensive,
ab initio methods and the fast but limited empirical methods. When compared with ab …

Linear-scaling methods, or methods, have computational and memory requirements which
scale linearly with the number of atoms in the system, N, in contrast to standard approaches …

We describe recent progress in developing linear scaling ab initio electronic structure methods,
referring in particular to our highly parallel code CONQUEST. After reviewing the state of …

The van der Waals density functional (vdW-DF) of M. Dion et al.[Phys. Rev. Lett. 92, 246401
(2004)] is a promising approach for including dispersion in approximate density functional …

The non-local van der Waals density functional (vdW-DF) of Dion et al (2004 Phys. Rev. Lett.
92 246401) is a very promising scheme for the efficient treatment of dispersion bonded …

Individual atoms and ions are now routinely manipulated using scanning tunnelling
microscopes or electromagnetic traps for the creation and control of artificial quantum states. For …

Quantum interference can profoundly affect charge transport in single molecules, but experiments
can usually measure only the conductance at the Fermi energy. Because, in general, …

An overview of the CONQUEST linear scaling density functional theory (DFT) code is given,
focusing particularly on the scaling behaviour on modern high-performance computing …

While the success of density functional theory (DFT) has led to its use in a wide variety of
fields such as physics, chemistry, materials science and biochemistry, it has long been …

The transition-metal dichalcogenide 1 T− TiSe 2 is a quasi-two-dimensional layered
material with a charge density wave (CDW) transition temperature of T CDW≈ 200 K. Self-doping …