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

我们使用我们的线性尺度DFT程序，对水溶液中的复杂DNA体系进行了大规模的第一性原理计算。我们发现，即使在这样一个复杂的系统中，我们的代码也能够获得自洽的电荷密度。有了本研究中引入的高效和相当精确的基组，我们成功地使用可靠的密度泛函技术精确地计算了原子的总能量和作用力。通过与经典力场结果的比较，阐明了经典力场的精度和可能存在的问题。

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.