标题： 三维周期性系统的细胞参数的解析Hartree-Fock梯度 显示英文标题

标题： Analytical Hartree-Fock gradients with respect to the cell parameter for systems periodic in three dimensions

摘要： 解析的Hartree-Fock关于晶胞参数的梯度在电子结构代码CRYSTAL中已经实现，适用于三维周期性的情况。 该代码基于高斯型轨道，并使用Ewald方法进行库仑能量的求和。 结果表明可以达到高的晶胞梯度精度。 显示英文摘要

摘要： Analytical Hartree-Fock gradients with respect to the cell parameter have been implemented in the electronic structure code CRYSTAL, for the case of three-dimensional periodicity. The code is based on Gaussian type orbitals, and the summation of the Coulomb energy is performed with the Ewald method. It is shown that a high accuracy of the cell gradient can be achieved.