论文标题
密度功能理论的脉冲力具有扩展的哈伯德函数：从非正交到正交的歧管
Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds
论文作者
论文摘要
我们介绍了在密度功能理论计算中的确切表达的推导，并通过扩展的哈伯德功能增强，并源于使用正交原子轨道作为Hubbard歧管的投影仪，而引起的。轨道重叠基质的反平方根的衍生物作为相关Lyapunov（Sylvester）方程的封闭形式解决方案获得。对力对力的贡献的表达式显示在Ultrasoft伪电势和投影仪增强波的框架中，并使用平面波基集。我们已经根据NIO案件的总能量有限差异对当前的实施进行了基准测试，从而找到了极好的一致性。由于哈伯德校正的密度功能理论计算的准确性 - 只要针对所考虑的歧管计算哈伯德参数 - 目前的工作为固态和分子过渡金属和稀有地球化合物的系统研究铺平了道路。
We present a derivation of the exact expression for Pulay forces in density-functional theory calculations augmented with extended Hubbard functionals, and arising from the use of orthogonalized atomic orbitals as projectors for the Hubbard manifold. The derivative of the inverse square root of the orbital overlap matrix is obtained as a closed-form solution of the associated Lyapunov (Sylvester) equation. The expression for the resulting contribution to the forces is presented in the framework of ultrasoft pseudopotentials and the projector-augmented-wave method, and using a plane wave basis set. We have benchmarked the present implementation with respect to finite differences of total energies for the case of NiO, finding excellent agreement. Owing to the accuracy of Hubbard-corrected density-functional theory calculations - provided the Hubbard parameters are computed for the manifold under consideration - the present work paves the way for systematic studies of solid-state and molecular transition-metal and rare-earth compounds.
