扩展系统中精确交换的N阶实现
Order-N implementation of exact exchange in extended systems
摘要：
精确的（Hartree Fock）交换需要克服密度泛函理论（DFT）的局部和半局部近似的一些限制。然而，到目前为止，计算成本已经限制了在平面波计算中使用精确交换扩展系统。我们表明，这一困难可以克服通过执行一个单一的变换，从布洛赫最大局部化的Wannier函数结合一个有效的技术来计算实空间库仑积分。由此产生的计划规模与系统的大小呈线性关系。我们验证了该计划与代表性的应用程序。
英文摘要：
Exact (Hartree Fock) exchange is needed to overcome some of the limitations of local and semilocal approximations of density functional theory (DFT). So far, however, computational cost has limited the use of exact exchange in plane wave calculations for extended systems. We show that this difficulty can be overcome by performing a unitary transformation from Bloch to Maximally Localized Wannier functions in combination with an efficient technique to compute real space Coulomb integrals. The resulting scheme scales linearly with system size. We validate the scheme with representative applications.
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