Perfect selective alignment of nitrogen-vacancy center in diamond

Nitrogen-vacancy (NV) centers in diamond have attracted significant interest because of their excellent spin and optical characteristics for quantum information and metrology. To take advantage of the characteristics, the precise control of the orientation of the N-V axis in the lattice is essential. Here we show that the orientation of more than 99 % of the NV centers can be aligned along the [111]-axis by CVD homoepitaxial growth on (111)-substrates. We also discuss about mechanisms of the alignment. Our result enables a fourfold improvement in magnetic-field sensitivity and opens new avenues to the optimum design of NV center devices.

O(N) methods in electronic structure calculations

Linear scaling methods, or O(N) methods, have computational and memory requirements which scale linearly with the number of atoms in the system, N, in contrast to standard approaches which scale with the cube of the number of atoms. These methods, which rely on the short-ranged nature of electronic structure, will allow accurate, ab initio simulations of systems of unprecedented size. The theory behind the locality of electronic structure is described and related to physical properties of systems to be modelled, along with a survey of recent developments in real-space methods which are important for efficient use of high performance computers. The linear scaling methods proposed to date can be divided into seven different areas, and the applicability, efficiency and advantages of the methods proposed in these areas is then discussed. The applications of linear scaling methods, as well as the implementations available as computer programs, are considered. Finally, the prospects for and the challenges facing linear scaling methods are discussed.

Calculations on millions of atoms with DFT: Linear scaling shows its potential

An overview of the Conquest linear scaling density functional theory (DFT) code is given, focussing particularly on the scaling behaviour on modern high- performance computing (HPC) platforms. We demonstrate that essentially perfect linear scaling and weak parallel scaling (with fixed atoms per processor core) can be achieved, and that DFT calculations on millions of atoms are now possible.