论文标题
有限温度耦合群集：有效实现和应用于原型系统
Finite-temperature coupled cluster: Efficient implementation and application to prototypical systems
论文作者
论文摘要
我们讨论有限温度耦合群集单打和双打（FT-CCSD）方法的理论和实施，包括有效实施响应属性所需的方程。该方法的数值方面包括在某些简单系统上测试轨道空间的截断和振幅方程的集成，我们为实践中应用该方法提供了一些准则。然后将该方法应用于1D Hubbard模型，在温暖，密度条件和一些简单材料下的均匀电子气体。高温下模型系统的性能令人鼓舞：对于一维哈项模型FT-CCSD，即使在$ u = 8 $时，也可以对有限温度相关的效果进行定性准确的描述，并且可以计算系统上可系统地改进的交换能源，即温暖的范围内的范围内的范围很大。我们强调了使用该方法进行现实{\ it i n hib}计算材料计算的方法。
We discuss the theory and implementation of the finite temperature coupled cluster singles and doubles (FT-CCSD) method including the equations necessary for an efficient implementation of response properties. Numerical aspects of the method including the truncation of the orbital space and integration of the amplitude equations are tested on some simple systems, and we provide some guidelines for applying the method in practice. The method is then applied to the 1D Hubbard model, the uniform electron gas at warm, dense conditions, and some simple materials. The performance on model systems at high temperatures is encouraging: for the 1-dimensional Hubbard model FT-CCSD provides a qualitatively accurate description of finite-temperature correlation effects even at $U = 8$, and it allows for the computation of systematically improvable exchange-correlation energies of the warm, dense UEG over a wide range of conditions. We highlight the obstacles that remain in using the method for realistic {\it ab initio} calculations on materials.
