Dynamical mean-field theory for quantum chemistry.
Dynamical mean-field theory for quantum chemistry.
复制标题
量子化学的动态平均场理论。
DOI：
10.1103/physrevlett.106.096402
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发表时间：
2010
影响因子：
8.6
通讯作者：
D. Reichman
中科院分区：
文献类型：
--
作者：
N. Lin;C. Marianetti;A. Millis;D. Reichman
动力学平均场的概念，近似一个不可解的多体问题的解决方案的一个辅助量子杂质问题，介绍了研究散装材料与连续的能量谱，在这里扩展到分子，即，具有离散能谱的有限系统。应用到小簇的氢原子产生基态能量，这是有竞争力的领先的量子化学方法在中间和大原子间的距离，以及良好的近似激发光谱。
The dynamical mean-field concept of approximating an unsolvable many-body problem in terms of the solution of an auxiliary quantum impurity problem, introduced to study bulk materials with a continuous energy spectrum, is here extended to molecules, i.e., finite systems with a discrete energy spectrum. The application to small clusters of hydrogen atoms yields ground state energies which are competitive with leading quantum chemical approaches at intermediate and large interatomic distances as well as good approximations to the excitation spectrum.