Linear-scaling first-principles molecular dynamics of complex biological systems with the Conquest code
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چکیده
منابع مشابه
Stable and Efficient Linear Scaling First-Principles Molecular Dynamics for 10000+ Atoms.
The recent progress of linear-scaling or O(N) methods in density functional theory (DFT) is remarkable. Given this, we might expect that first-principles molecular dynamics (FPMD) simulations based on DFT could treat more realistic and complex systems using the O(N) technique. However, very few examples of O(N) FPMD simulations exist to date, and information on the accuracy and reliability of t...
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We outline the main ideas underlying the CONQUEST code for first-principles modelling of systems containing many thousands of atoms, focusing on the algorithms used to achieve linear-scaling of the cpu and memory requirements with number of atoms, and the strategies for implementing the algorithms so as to achieve good parallel scaling on parallel computers. We note that the code can be run at ...
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