Erratum: Dominant density parameters and local pseudopotentials for simple metals

Fiolhais, Carlos; Perdew, John P.; Armster, Sean Q.; MacLaren, J. M.; Brajczewska, Marta

doi:10.1103/physrevb.53.13193

Cited by 80 publications

(53 citation statements)

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“…is the average repulsive part of the pseudopotential and egS is the band-structure energy, given by: On the other hand, the interstitial density condition is: The mechanical properties calculated with the potential (1) turned out to be in very good agreement with experiment [3]. They are generally better than non-perturbative results with nonlocal pseudopotentials, probably due to the stability condition (2).…”

Section: Introductionsupporting

confidence: 55%

Evanescent core pseudopotential: Applications to surfaces and clusters

Fiolhais¹,

Nogueira²,

Henriques³

1996

Progress in Surface Science

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A new local pseudopotential, called the "evanescent core" pseudopotential, has recently been proposed for sp-bonded metals. It is fitted to dominant density parameters of the solid state (valence, average equilibrium valence electron density, and interstitial valence electron density), and it yields an overall good description of physical properties such as binding energies and bulk moduli, in the framework of second-order perturbation theory. The potential, therefore, takes into account the atomic structure of the metal beyond the stabilized jellium model or structureless pseudopotential model. We present applications of the pseudopotential to surfaces and clusters of Na, Mg and Al, specifically: (i) Band-structure effects on surface tension and work functions; (ii) Cohesive energies and optimized structures of small clusters with two and six atoms (the latter with octahedral symmetry). The results are compared with those of the stabilized jellium model.

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Section: Introductionsupporting

confidence: 55%

Evanescent core pseudopotential: Applications to surfaces and clusters

Fiolhais¹,

Nogueira²,

Henriques³

1996

Progress in Surface Science

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“…Table I presents results for equilibrium bond lengths and binding energies per atom for the Na dimer and an octahedral Na 6 cluster calculated with three different approximations. All the calculations use the LDA for exchange and correlation, but differ in their treatment of the electron-ion 30 We see that the use of the pseudopotential overestimates the bond lengths by 2%-3%, but the increased bond length in Na 6 over that in the dimer is reproduced. The binding energies, with respect to spin-polarized free atoms, are also in reasonable agreement.…”

Section: ͑5͒mentioning

confidence: 83%

“…We use the Perdew and Zunger parametrization 28 of the electron gas results of Ceperley and Alder. 29 The external field contains the electron-ion interaction, V ext (r)ϭ ͚ i v(rϪR i ), where we take for v the local pseudopotential of Fiolhais et al, 30 which reproduces very well the properties of bulk sodium and has shown good transferability to sodium clusters. 31 Although some progress has been made recently for including the effects of nonlocality in the pseudopotential in orbital-free schemes, 32 these effects are expected to be small for sodium.…”

Section: A Car-parrinello Molecular Dynamics With Orbitalfree Energymentioning

confidence: 99%

Orbital-free molecular dynamics simulations of melting in Na8 and Na20: Melting in steps

Aguado

López

Alonso

et al. 1999

The Journal of Chemical Physics

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The melting-like transitions of Na 8 and Na 20 are investigated by ab initio constant energy molecular dynamics simulations using a variant of the Car-Parrinello method which employs an explicit electronic kinetic energy functional of the density, thus avoiding the use of one-particle orbitals. Several melting indicators are evaluated in order to determine the nature of the various transitions, and are compared with other simulations. Both Na 8 and Na 20 melt over a wide temperature range. For Na 8 , a transition is observed to begin at ϳ110 K, between a rigid phase and a phase involving isomerizations among the different permutational isomers of the ground state structure. The ''liquid'' phase is completely established at ϳ220 K. For Na 20 , two transitions are observed: the first, at ϳ110 K, is associated with isomerization transitions among those permutational isomers of the ground state structure which are obtained by interchanging the positions of the surface-like atoms; the second, at ϳ160 K, involves a structural transition from the ground state isomer to a new set of isomers with the surface molten. The cluster is completely liquid at ϳ220 K.

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“…The range of our pseudopotential increases with atomic number for the alkali elements. 26 We have performed a series of static calculations for the K 2 , Rb 2 and Cs 2 molecules in order to construct their binding energy curves, and have found that the range of the interatomic interaction increases together with the range of the pseudopotentials, so a decrease in the height of the specific heat peak is expected in the series Na→K→Rb→Cs. This is what is observed indeed.…”

Section: Resultsmentioning

confidence: 99%

“…24,25 In the external field acting on the electrons, V ext ( r) = n v( r − R n ), we take v to be the local pseudopotential of Fiolhais et al, 26 which reproduces well the properties of bulk alkalis and has been shown to have good transferability to alkali clusters. 27 The cluster is placed in a unit cell of a cubic superlattice, and the set of plane waves periodic in the superlattice is used as a basis set to expand the valence density.…”

Section: Theorymentioning

confidence: 99%

Orbital-free molecular dynamics study of melting inK20,K55
Aguado
¹

2001
Phys. Rev. B
18
1
5
1
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The melting-like transition in potasium clusters KN , with N=20, 55, 92 and 142, is studied by using an orbital-free density-functional constant-energy molecular dynamics simulation method, and compared to previous theoretical results on the melting-like transition in sodium clusters of the same sizes. Melting in potasium and sodium clusters proceeds in a similar way: a surface melting stage develops upon heating before the homogeneous melting temperature is reached. Premelting effects are nevertheless more important and more easily established in potasium clusters, and the transition regions spread over temperature intervals which are wider than in the case of sodium. For all the sizes considered, the percentage melting temperature reduction when passing from Na to K clusters is substantially larger than in the bulk. Once those two materials have been compared for a number of different cluster sizes, we study the melting-like transition in Rb55 and Cs55 clusters and make a comparison with the melting behavior of Na55 and K55. As the atomic number increases, the height of the specific heat peaks decreases, their width increases, and the melting temperature decreases as in bulk melting, but in a more pronounced way.

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Erratum: Dominant density parameters and local pseudopotentials for simple metals

Cited by 80 publications

References 0 publications

Evanescent core pseudopotential: Applications to surfaces and clusters

Evanescent core pseudopotential: Applications to surfaces and clusters

Orbital-free molecular dynamics simulations of melting in Na8 and Na20: Melting in steps

Orbital-free molecular dynamics study of melting inK20,K55
Aguado
¹

2001
Phys. Rev. B
18
1
5
1
View full text Add to dashboard Cite

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Erratum: Dominant density parameters and local pseudopotentials for simple metals

Cited by 80 publications

References 0 publications

Evanescent core pseudopotential: Applications to surfaces and clusters

Evanescent core pseudopotential: Applications to surfaces and clusters

Orbital-free molecular dynamics simulations of melting in Na8 and Na20: Melting in steps

Orbital-free molecular dynamics study of melting inK20,K55Aguado1 2001Phys. Rev. B18151View full textAdd to dashboardCite

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Orbital-free molecular dynamics study of melting inK20,K55
Aguado
¹

2001
Phys. Rev. B
18
1
5
1
View full text Add to dashboard Cite