分子动力学中电子关联效应的显式包含
Explicit inclusion of electronic correlation effects in molecular dynamics
摘要：
我们设计了一个研究强关联电子金属的量子分子动力学方法。强电子关联效应的Gutzwiller变分近似（GA），这是适合于量子分子动力学（MD）模拟过程中固有的不均匀性的实空间版本内处理。我们还提出了一个有效的算法的基础上的二阶矩近似的电子态密度的最佳变化参数的搜索，从有效的重整化原子间MD势完全确定。通过考虑基于紧束缚跳跃积分的最小单相关轨道Anderson多粒子模型，将该快速GA-MD方法与利用精确对角化求解GA变分参数的方法进行了比较.在无限阻尼极限下，说明了该方法的效率和精度。这种新颖的方法将开辟一个前所未有的机会，使大规模的量子MD模拟强相关的电子材料。
英文摘要：
We design a quantum molecular dynamics method for strongly correlated electron metals. The strong electronic correlation effects are treated within a real-space version of the Gutzwiller variational approximation (GA), which is suitable for the inhomogeneity inherent in the process of quantum molecular dynamics (MD) simulation. We also propose an efficient algorithm based on the second-moment approximation to the electronic density of states for the search of the optimal variation parameters, from which the effective renormalized interatomic MD potentials are fully determined. By considering a minimal one-correlated-orbital Anderson many-particle model based on tight-binding hopping integrals, this fast GA-MD method is benchmarked with that using exact diagonalization to solve the GA variational parameters. In the infinite damping limit, the efficiency and accuracy are illustrated. This novel method will open up an unprecedented opportunity enabling large-scale quantum MD simulations of strongly correlated electronic materials.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
