@article {1051,
	title = {Transferable local pseudopotentials derived via inversion of the Kohn-Sham equations in a bulk environment},
	journal = {Phys. Rev. B},
	volume = {69},
	number = {12},
	year = {2004},
	note = {ISI Document Delivery No.: 818QGTimes Cited: 22Cited Reference Count: 142},
	month = {Mar},
	pages = {125109},
	type = {Review},
	abstract = {<p>The lack, of accurate transferable local pseudopotentials represents one of the remaining, barriers to the. general application of orbital-free density functional theory (OF-DFT, a linear scaling technique). Here we report a method to generate high quality ab initio local pseudopotentials (LPS\&rsquo;s) for use in condensed matter DFT calculations. We exploit the first Hohenberg-Kohn theorem, which states that the external potential is, one-to-one mapped to the ground-state electron density. By employing a scheme for inverting the Kohn-Sham (KS) equations due to Wang and Parr, we iteratively solve for the KS effective potential v(eff)(KS)(r) until it reproduces a target density. From v(eff)(KS)(r) we derive a global LPS for the entire system. This global LPS is then further decomposed to obtain an atom-centered LPS. We show that LPS\&rsquo;s,derived from bulk environments are substantially more transferable than those derived from atoms alone. In KS-DFT tests on Si, we show that this bulk-derived LPS can reproduce accurately phase orderings predicted by nonlocal pseudopotentials for both metallic and semiconducting phases. We then tested this LPS in OF-DFT calculations on Si crystals, where we demonstrate that this bulk-derived LPS (BLPS), combined with a linear-response-based kinetic energy density functional with a density-dependent kernel, correctly predicts a diamond structure ground state for Si in an OF-DFT calculation. Other bulk properties, such as defect formation energies and transition pressures are also presented as tests of this BLPS. This approach for deriving LPS\&rsquo;s isolates much of the remaining error in OF-DFT to the kinetic energy density functional, providing means to test new functionals as they become available.</p>},
	keywords = {CORRECT ASYMPTOTIC-BEHAVIOR, ELECTRONIC-STRUCTURE CALCULATIONS, ENERGY-DENSITY FUNCTIONALS, EXCHANGE-CORRELATION POTENTIALS, GROUND-STATE GEOMETRIES, INITIO MOLECULAR-DYNAMICS, KINETIC-ENERGY, NORM-CONSERVING PSEUDOPOTENTIALS, THOMAS-FERMI APPROXIMATION, WAVE-FUNCTIONS},
	isbn = {1098-0121},
	url = {<Go to ISI>://000221259000035},
	author = {Zhou, B. J. and Wang, Y. A. and E. A. Carter*}
}
