methods in electronic structure calculations

By David R. Bowler, Tsuyoshi Miyazaki. Reports on progress in physics. Physical Society, 2011

399 citations recorded by the source corpus.

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 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 are 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.

Subfields: Atomic and Molecular Physics, and Optics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/a451510623271fb9137edd6213cc79791f76e36d

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In Atomic and Molecular Physics, and Optics

In Materials Chemistry

Citations in the corpus

Maximally-localized Wannier Functions: Theory and Applications (2011, background): “Many different linear-scaling DFT approaches exist; for comprehensive reviews the reader is referred to Galli (1996), Goedecker (1999), and Bowler and Miyazaki (2012).”
Approximating Spectral Densities of Large Matrices (2013, neutral): “ra calculations [55], the transition state theory for chemical reactions [28], quantum transport simulations [17], dynamical correlation function calculations [10], and many other recent applications [18, 27, 2, 1, 7, 47, 9, 4, 48]. Recall that a Dirac δ-function is not a proper function, it is a me”