Pulay forces in density-functional theory with extended Hubbard functionals: ...
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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...
我们推导了引入拓展哈伯德泛函（extended Hubbard functionals）的密度泛函理论（Density-Functional Theory, DFT）计算中的普莱力（Pulay forces）精确表达式，该类力源于[...]的使用
