O (N) DFT study on the structural stability of hydrated DNA systems

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We have employed large-scale first-principles calculations on complex DNA systems in aqueous solution, using our linear-scaling DFT code. We have found that our code is capable of achieving self-consistent charge density even in such a complex system. With the efficient and reasonably accurate basis sets introduced in this study, we have succeeded in calculating the total energy and forces on atoms accurately using a reliable DFT technique. By comparing the results with those of classical force fields, we have clarified the accuracy and possible problems of classical force fields.