Erratum: Use of gradient-corrected functionals in total-energy calculations for solids

Garcı́a, Alberto; Elsässer, Christian; Zhu, Jing; Louie, Steven G.; Cohen, Marvin L.

doi:10.1103/physrevb.47.4150.2

Cited by 8 publications

(5 citation statements)

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“…The BP functional, in contrast, does not lead to such a peculiar behaviour. Hence, we attribute the sensitivity, in accordance with previous experience [86][87][88], to the specific analytic form of the PW functional.…”

Section: Discussionmentioning

confidence: 83%

“…Equilibrium lattice constants a 0 and bulk moduli B 0 for Nb and for Pd, calculated using the FLAPW method (cf. tables V and VI in reference [87] and table I in [88]).…”

Section: Appendix C Cohesive Properties Of Nb and Pdmentioning

confidence: 99%

“…In a previous study by our groups [87,88], the question of a possible improvement of accuracy with respect to that of the LDA achieved by the use of gradient corrections in total-energy calculations for cohesive properties of crystals has been addressed. Meanwhile, a lively discussion has been proceeding in the literature, with emphatic views expressed for and against, but a consensus has been approached as regards the systematics of the changes due to the gradient corrections (i.e.…”

Section: Appendix C Cohesive Properties Of Nb and Pdmentioning

confidence: 99%

“…To test these conjectures, we recalculated the cohesive properties of both of the 4d transition metals Pd and Nb, using the FLAPW method, as implemented in the WIEN93 code [40]. Our results are listed in table A4 and may be compared to the data in tables V and VI of our previous work [87] (see also table I in reference [88]).…”

Section: Appendix C Cohesive Properties Of Nb and Pdmentioning

confidence: 99%

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Ab initiostudy of iron and iron hydride: I. Cohesion, magnetism and electronic structure of cubic Fe and FeH

Elsässer

Zhu

Louie

et al. 1998

J. Phys.: Condens. Matter

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The ab initio mixed-basis pseudopotential method based on the density-functional theory is applied to study the cohesion, ferromagnetism and electronic structure of iron and iron monohydride with cubic crystal structures. Spin-unpolarized and spin-polarized calculations are used to assess the transferability of norm-conserving ionic pseudopotentials for iron, and the level of accuracy obtainable for structural equations of state with reasonable effort. The influence of generalized gradient corrections on the cohesive properties is investigated. The results are compared directly to corresponding all-electron results obtained by using both FLAPW and LMTO-ASA methods.

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Section: Discussionmentioning

confidence: 83%

“…Equilibrium lattice constants a 0 and bulk moduli B 0 for Nb and for Pd, calculated using the FLAPW method (cf. tables V and VI in reference [87] and table I in [88]).…”

Section: Appendix C Cohesive Properties Of Nb and Pdmentioning

confidence: 99%

Section: Appendix C Cohesive Properties Of Nb and Pdmentioning

confidence: 99%

Section: Appendix C Cohesive Properties Of Nb and Pdmentioning

confidence: 99%

See 2 more Smart Citations

Ab initiostudy of iron and iron hydride: I. Cohesion, magnetism and electronic structure of cubic Fe and FeH

Elsässer

Zhu

Louie

et al. 1998

J. Phys.: Condens. Matter

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“…(The least empirical of these is due to Perdew and Wang26) Atomization energies of small molecules calculated using a GGA are often an order of magnitude closer to experiment, and often within "chemical accuracy" of a couple of kcal/mol of e x p e h e n t 2 l The systematic reliability of these methods is less well established than that of LDA, and more in doubt when it comes to solids. 27 No GGA-based results are discussed here. But evaluating the performance of this new version of DFT in the context of surface-atom potential energy surfaces is on many surface-scientists' nearterm agendas.…”

Section: Methodsmentioning

confidence: 99%

A Local View of Bonding and Diffusion at Metal Surfaces

Feibelman

1997

Surface Diffusion

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‘‘Ab initio’’ liquid water

Laasonen

Sprik

Parrinello

et al. 1993

The Journal of Chemical Physics

606

410

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An ab initio molecular dynamics simulation of liquid water has been performed using density functional theory in the Kohn-Sham formulation and a plane wave basis set to determine the electronic structure and the forces at each time step. For an accurate description of the hydrogen bonding in the liquid, it was necessary to extend the exchange functional with a term that depends on the gradient of the electron density. A further important technical detail is that supersoft pseudopotentials were used to treat the valence orbitals of the oxygen atoms in a plane wave expansion. The structural and dynamical properties of the liquid were found to be in good agreement with experiment. The ab initio molecular dynamics also yields information on the electronic structure. The electronic feature of special interest is the lowest unoccupied molecular orbital (LUMO) of the liquid which is the state occupied by a thermalized excess electron in the conductive state. The main result of calculating the liquid LUMO is that it is a delocalized state distributed over interstitial space between the molecules with a significant admixture of the a* orbitals of the individual water molecules.

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Erratum: Use of gradient-corrected functionals in total-energy calculations for solids

Cited by 8 publications

References 0 publications

Ab initiostudy of iron and iron hydride: I. Cohesion, magnetism and electronic structure of cubic Fe and FeH

Ab initiostudy of iron and iron hydride: I. Cohesion, magnetism and electronic structure of cubic Fe and FeH

A Local View of Bonding and Diffusion at Metal Surfaces

‘‘Ab initio’’ liquid water

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