No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
The full text of this article is not currently available.
Graph-based linear scaling electronic structure theory
R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, Oxford, 1989).
R. Dreizler and K. Gross, Density-Functional Theory (Springer Verlag, Berlin Heidelberg, 1990).
D. Marx and J. Hutter, in Modern Methods and Algorithms of Quantum Chemistry, 2nd ed., edited by J. Grotendorst (John von Neumann Institute for Computing, Jülich, Germany, 2000).
G. Chartrand, Introductory Graph Theory (Dover Publications, New York, 1985).
J. A. Bondy, Graph Theory (Springer-Verlag, London, 2008).
S. Pissanetzky, Sparse Matrix Technology (Academic Press, London, 1984).
W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipies in FORTRAN (Cambridge University Press, Port Chester, NY, 1992).
Y. Saad, Iterative Methods for Sparse Linear Systems (PWS Publishing, Boston, 1996).
H. N. Djidjev
, G. Hahn
, S. M. N. Mniszewski
, C. F. A. Negre
, A. M. N. Niklasson
, and V. B. Sardeshmukh
, “Graph partitioning methods for fast parallel quantum molecular dynamics
,” e-print arXiv:1605.01118
F. Shimojo, S. Hattori, R. K. Kalia, M. Kusaneth, W. W. Mou, A. Nakano, K. Nomura, S. Ohmura, P. Rajak, K. Shimamura, and P. Vashista, J. Chem. Phys. 140, 18529 (2014).
Article metrics loading...
We show how graph theory can be combined with quantum theory to calculate the electronic structure of large complex systems. The graph formalism is general and applicable to a broad range of electronic structure methods and materials, including challenging systems such as biomolecules. The methodology combines well-controlled accuracy, low computational cost, and natural low-communication parallelism. This combination addresses substantial shortcomings of linear scaling electronic structure theory, in particular with respect to quantum-based molecular dynamics simulations.
Full text loading...
Most read this month