Krishna Vinod
University of Utah, Department of Chemistry, Utah 84112, USA.
Phys Rev Lett. 2009 Feb 6;102(5):053002. doi: 10.1103/PhysRevLett.102.053002. Epub 2009 Feb 5.
We show that the time-dependent single electron, nuclear density matrix of an interacting electronic system coupled to nuclear degrees of freedom can be exactly reproduced by that of an electronic system with arbitrarily specified electron-electron interactions coupled to the same nuclear degrees of freedom, given the initial density matrix of the interacting system. This formalism enables the construction of rigorous time-dependent density-functional theories to study nonadiabatic electronic dynamics. We obtain the Runge-Gross and van Leeuwen theorems as special cases in the adiabatic limit.
我们表明，给定相互作用系统的初始密度矩阵，耦合到核自由度的相互作用电子系统的含时单电子核密度矩阵可以由耦合到相同核自由度的具有任意指定电子 - 电子相互作用的电子系统的密度矩阵精确再现。这种形式体系能够构建严格的含时密度泛函理论来研究非绝热电子动力学。在绝热极限下，我们得到了朗格 - 格罗斯定理和范·列文定理作为特殊情况。
