Complete optimisation of multi-configuration Jastrow wave functions by variational transcorrelated method.
Complete optimisation of multi-configuration Jastrow wave functions by variational transcorrelated method.
复制标题
通过变分互相关方法完成多配置 Jastrow 波函数的优化。
DOI：
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发表时间：
2011
影响因子：
4.4
通讯作者：
Hongjun Luo
中科院分区：
文献类型：
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作者：
Hongjun Luo
我们研究了新开发的变分相关（VTC）方法的性能(H. Luo， J. Chem。多构型Jastrow波函数的整体优化。物理学报，133,154109(2010))。与标准的多组态自洽场方法类似，轨道的优化是通过迭代酉变换实现的，其中斜对称矩阵元素由牛顿-拉夫森格式确定。引入三阶密度矩阵来处理三体VTC势。对C(2)分子在几个小的完全活动空间上进行了实验计算，并与变分量子蒙特卡罗计算结果进行了比较。结果表明，用VTC方法可以实际地恢复高度非线性变分计算的结果。
We investigate the performance of the newly developed variational transcorrelated (VTC) method (H. Luo, J. Chem. Phys. 133, 154109 (2010)) on the overall optimisation of the multi-configuration Jastrow wave function. Similar to the standard multi-configuration self consistent field methods, optimisations of orbitals are realized by iterative unitary transformations, where the skew-symmetric matrix elements are determined by using Newton-Raphson scheme. Third order density matrices are introduced to deal with the three-body VTC potential. Test calculations are performed for the C(2) molecule on several small complete active spaces, and the results are compared with those of variational quantum Monte Carlo calculations. The results demonstrate that with the VTC method one can practically recover the results of highly non-linear variational calculations.