可分辨集团近似
The distinguishable cluster approximation
摘要：
提出了一种精确描述强关联态并捕捉动态关联的新方法。它是通过考虑解离碎片之间的粒子可分离性而导出的，同时保留了粒子-空穴对称性、尺寸扩展性、在占据空间和虚拟空间内旋转的不变性以及双电子子系统的精确性等关键理想性质。由此产生的方法被称为可区分簇近似，它可以顺利地分离出氮分子等困难的情况，而计算成本只有CCSD的N^6。即使对于接近平衡几何的分子，新模型也优于CCSD。它还准确地描述了大量相关的状态时遇到的解离氢晶格，金属-绝缘体过渡的代理，完全解离的系统被完全处理。
英文摘要：
A new method that accurately describes strongly correlated states and captures dynamical correlation is presented. It is derived as a modification of coupled-cluster theory with single and double excitations (CCSD) through consideration of particle distinguishability between dissociated fragments, whilst retaining the key desirable properties of particle-hole symmetry, size extensivity, invariance to rotations within the occupied and virtual spaces, and exactness for two-electron subsystems. The resulting method called the distinguishable cluster approximation, smoothly dissociates difficult cases such as the nitrogen molecule, with the modest N^6 computational cost of CCSD. Even for molecules near their equilibrium geometries, the new model outperforms CCSD. It also accurately describes the massively correlated states encountered when dissociating hydrogen lattices, a proxy for the metal-insulator transition, and the fully dissociated system is treated exactly.
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