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Ab initio two-component Ehrenfest dynamics.
Ding F, Goings JJ, Liu H, Lingerfelt DB, Li X. Ding F, et al. Among authors: li x. J Chem Phys. 2015 Sep 21;143(11):114105. doi: 10.1063/1.4930985. J Chem Phys. 2015. PMID: 26395685
Ab initio Ehrenfest dynamics.
Li X, Tully JC, Schlegel HB, Frisch MJ. Li X, et al. J Chem Phys. 2005 Aug 22;123(8):084106. doi: 10.1063/1.2008258. J Chem Phys. 2005. PMID: 16164281
Obtaining Hartree-Fock and density functional theory doubly excited states with Car-Parrinello density matrix search.
Liang W, Isborn CM, Li X. Liang W, et al. Among authors: li x. J Chem Phys. 2009 Nov 28;131(20):204101. doi: 10.1063/1.3266564. J Chem Phys. 2009. PMID: 19947669
We have previously shown that the use of a resonantly tuned field within real-time TDHF and TDDFT is able to simultaneously excite both the alpha and beta electrons to achieve the two-electron excited states of minimal basis H(2) and HeH(+) [C. M. Isborn and X. Li, …
We have previously shown that the use of a resonantly tuned field within real-time TDHF and TDDFT is able to simultaneously excite both the …
Efficient first-principles electronic dynamics.
Liang W, Chapman CT, Li X. Liang W, et al. Among authors: li x. J Chem Phys. 2011 May 14;134(18):184102. doi: 10.1063/1.3589144. J Chem Phys. 2011. PMID: 21568492
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