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CONQUEST

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CONQUEST is a linear-scaling DFT (Density Functional Theory) code based on the density matrix minimization method. Since its computational cost, for both memory and computational costs, is only proportional to the number of atoms N of the target systems, the code can employ structure optimization or molecular dynamics on very large-scale systems, including more than hundreds of thousands of atoms. It also has high parallel efficiency and is suitable for massively parallel calculations.

Information
Last Update:2021/03/05

Official site

http://www.order-n.org/

License

MIT licence
Availability K supercomputer, NIMS Sim.1, SGI Altix ICE8200EX, Xeon Nehalem-EP 2.80 GHz, 1024 CPU, Fortran90, SGIMPT, HeCTOR (UK), Cray-XT4, AMD 2.3GHz Opteron-quad, and Fortran 90.
Core Developers Tsuyoshi Miyazaki (National Institute for Materials Science), Michirou Arita (Tokyo University of Science), Sergiu Arapan (National Institute for Materials Science), Takao Otsuka (RIKEN), Ayako Nakata (National Institute for Materials Science), David R. Bowler (University College London), L. Tong (University College London) , C. O'Rourke (University College London) , L. Truflandier (University of Bordeaux), U. Terranova (University College London)
Target substance/model Nanostructured materials (semiconductor and oxide surfaces), biological materials, interfaces, and catalysts
Physical quantities that can be computed Optimal structure, first-principles molecular dynamics, total energy (LDA, GGA, vdW-DF, DFT-D, exact Exchange), barrier in reaction, electron density, and spin density
Methodology Order-N first-principles calculation using density matrix optimization
Related keywords
Document
Other The application’s greatest appeal: The application can predict functions and structures of substances comprising up to around a million atoms, including next generation semiconductor devices and DNA.
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