Forces in pseudopotential molecular calculations

作者：José Luı́s Martins, Roberto Car · 发表于：The Journal of Chemical Physics · 年份：1984 · DOI：10.1063/1.446901 · 被引用次数：8 · 研究领域：Atomic and Molecular Physics、Advanced Chemical Physics Studies、Cold Atom Physics and Bose-Einstein Condensates

The forces derived from the Hellmann–Feynman theory, are calculated for a molecule, using the local density approximation and within the pseudopotential scheme. We show that, in contrast to the general result of all-electrons calculations, the pseudopotential scheme allows us to obtain accurate and reliable forces with a small number of basis functions. Fast convergence in the basis set is crucial for calculations of large molecules. We apply our method to the Na2 molecule and discuss the convergence rate in detail.