Total forces in the diffusion Monte Carlo method with nonlocal pseudopotentials
Total forces in the diffusion Monte Carlo method with nonlocal pseudopotentials
复制标题
具有非局部赝势的扩散蒙特卡罗方法中的总力
DOI：
10.1103/physrevb.78.035134
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发表时间：
2008
影响因子：
3.7
通讯作者：
Badinski A
中科院分区：
文献类型：
--
作者：
Badinski A
我们报告原子力的精确表达式在扩散蒙特卡罗（DMC）方法时，使用非局部赝势。我们提出了估计这些表达式在混合和纯DMC计算，包括赝势Pulay项和Pulay节点项的近似方案。谐波振动频率和平衡键长来自DMC力，并与从DMC势能曲线得到的那些相比。四个小分子的结果表明，从我们最好的力和能量计算得到的平衡键长相差小于。
We report exact expressions for atomic forces in the diffusion Monte Carlo (DMC) method when using nonlocal pseudopotentials. We present approximate schemes for estimating these expressions in both mixed and pure DMC calculations, including the pseudopotential Pulay term and the Pulay nodal term. Harmonic vibrational frequencies and equilibrium bond lengths are derived from the DMC forces and compared with those obtained from DMC potential-energy curves. Results for four small molecules show that the equilibrium bond lengths obtained from our best force and energy calculations differ by less than.