好像不是楼主说的这回事，现在ab initio 与 first principles 概念已经混用了，都有第一性，从头计算的意思。随手就可找几个最新文献(这里 ab initio 就是采用的DFT理论，而不是楼主所说的那样，一般而言，做化学喜欢用ab initio，做物理的喜欢用first principles，早期大家喜欢用ab initio，现在大家一般喜欢用 first principles）
Ab initio lattice dynamics and thermodynamics of RuO2(110) surfaces，来源出版物: PHYSICAL REVIEW B 卷: 81 期: 8 文献编号: 081405 出版年: FEB 2010
摘要: Using ab initio density-functional perturbation theory the lattice dynamics of the RuO2(110) O-bridge terminated surface has been extensively studied. Excellent agreement with high-resolution electron-energy-loss spectroscopy measurements was obtained. It was found that the (1 x 1) surface is unstable over a wide range of reciprocal-lattice vectors. This suggests that substrate and/or defect influence play a more important role for the stability of the (1 x 1) structure than thought so far, with important consequences for catalysis. ......
Electron-lattice instabilities suppress cuprate-like electronic structures in SrFeO3/OSrTiO3 superlattices，来源出版物: PHYSICAL REVIEW B 卷: 81 期: 8 文献编号: 085109 出版年: FEB 2010 ，
摘要: Using ab initio density-functional theory we explore the behavior of thin layers of metallic d(4) SrFeO3 confined between the d(0) dielectric SrTiO3 in a superlattice geometry. We find that the presence of insulating SrTiO3 spacer layers strongly affects the electronic properties of SrFeO3: for single SrFeO3 layers constrained to their bulk cubic structure, the Fermi surface is two dimensional, nested, and resembles that of the hole-doped superconducting cuprates. A Jahn-Teller instability couples to an octahedral tilt mode, however, to remove this degeneracy resulting in insulating superlattices....
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