相对论量子化学的现状与未来

Relativistic quantum chemistry:today and tomorrow

本文围绕量子力学方程HΨ=EΨ的三个要素,即决定何种物理问题的哈密顿量H、描述电子分布状态的波函数Ψ以及相应的能量/可观测量E[H,Ψ],系统总结了相对论量子化学中的基本概念、原理、理论和方法,并展望了未来的发展方向.

The fundamental concepts,principles,theories,and methodologies in relativistic quantum chemistry are summarized,focusing on the three elements of the quantum mechanical equation HΨ=EΨ(i.e.,the Hamiltonian H that determines the physics,the wave functionΨthat describes the distribution of electrons,and the energy/observable E[H,Ψ]that is a function of H andΨ).Future developments of the growing field of relativistic quantum chemistry are also highlighted.