A theoretical method to determine atomic pseudopotentials for electronic structure calculations of molecules and solids

Durand, Philippe; Barthelat, Jean‐Claude

doi:10.1007/bf00963468

Cited by 894 publications

(265 citation statements)

References 49 publications

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“…In these calculations, a 21G valence electron basis set was used for carbon, with Durand and Barthelat's effective core pseudopotential. [13][14][15] The exponents and contraction coefficients for the valence electron basis set were optimized by minimizing the total energy for the diamond structure. The resulting exponents and contraction coefficients for the carbon valence electron basis set are reported in Table I.…”

Section: Computational Detailsmentioning

confidence: 99%

First-principles calculation of the structure and elastic properties of a 3D-polymerized fullerite

Perottoni

Jornada

2002

Phys. Rev. B

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In this paper we present results obtained from first-principles calculations concerning the crystal structure and elastic properties of a three-dimensional-polymerized fullerite. The orthorhombic structure we studied was first proposed on the basis of an x-ray-diffraction analysis of samples quenched from high-pressure and high-temperature conditions. The single-crystal bulk modulus for the optimized structure is 302 GPa, and Hill's average shear modulus for the polycrystalline aggregate is 301 GPa. Our results indicate that this orthorhombic fullerite should be hard, but not harder than diamond ͑a Knoop hardness of about 30 GPa͒, with a fracture toughness probably higher than that for diamond.

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Section: Computational Detailsmentioning

confidence: 99%

First-principles calculation of the structure and elastic properties of a 3D-polymerized fullerite

Perottoni

Jornada

2002

Phys. Rev. B

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“…For oxygen the 1s electrons and for nickel the argon core ͑up to 3p͒ are represented by pseudopotentials. 17,18 The use of pseudopotentials reduces the number of electrons treated explicitly from 162 to 104 in the case of Ni 2 O 11 .…”

Section: B Pseudopotentialsmentioning

confidence: 99%

On the magnetic coupling in NiO

Graaf

Illas

Broer

et al. 1997

The Journal of Chemical Physics

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The results are reported of ab initio calculations on the magnetic ordering in NiO, a prototype of the antiferromagnetic insulator. By analyzing wave functions for different cluster models, information is obtained about the physical effects determining the sign and the magnitude of the magnetic coupling parameter J. The role of the edge oxygens, surrounding the essential unit ͑Ni 2 O͒, is found to be quantitatively important but purely environmental in contrast to the role of the bridging oxygen. Furthermore, the importance of electron correlation and the usefulness of pseudopotentials in the calculations is investigated. The final result for J compares reasonably with experiment ͑about 50%͒, and possible sources for the remaining discrepancies are discussed.

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“…Effect ͑i͒ can be partially compensated by using energy-consistent PPs determined by a multielectron fit procedure ͑MEFIT͒ instead of a single one valence electron fit procedure ͑SEFIT͒, 52 in other words, one should adjust to a rather extensive valence spectrum of the atom and ions including the important spectrum of the neutral atom, as emphasized very early by Durand and Barthelat. 53 We like to point out that the adjustment of the PP parameters has little to do with the basis set determined for a certain PP. The pseudopotential parameters are usually determined from numerical all-electron calculations, which are independent of any basis set.…”

Section: Accuracy Of the Pseudopotential Approximationmentioning

confidence: 99%

The accuracy of the pseudopotential approximation. I. An analysis of the spectroscopic constants for the electronic ground states of InCl and InCl3 using various three valence electron pseudopotentials for indium

Schwerdtfeger

Fischer

Dolg

et al. 1995

The Journal of Chemical Physics

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Spectroscopic constants for InCl and InCl 3 are determined by a coupled cluster procedure using relatively large basis sets and an energy-consistent semilocal three valence electron pseudopotential for indium. Possible errors within the pseudopotential approximation are discussed in detail by comparison of available pseudopotentials adjusted through different techniques. Core-polarization corrections and the deviation from a point core approximation are discussed. These corrections, however, do not lead to more accurate bond distances as compared to the experimental results. Differently adjusted three valence electron pseudopotentials yield quite different results for the bond distances of InCl and InCl 3 . The single-electron adjusted energy-consistent pseudopotential of Igel-Mann et al. ͓Mol. Phys. 65, 1321 ͑1988͔͒ yields the best results and therefore, this pseudopotential has been chosen for all further investigations on molecular properties. The Dunham parameters for InCl are calculated by solving the vibrational-rotational Schrödinger equation numerically. A finite field technique is used to determine the dipole moment and dipole-polarizability of diatomic InCl. The dependence of several molecular properties on the vibrational quantum state is determined by calculating the expectation value P n ϭ͗n͉P(R)͉n͘, where P(R) is the distance dependent molecular property. The P(R) curves show strong linear behavior and therefore, the shape of the P n curve is mostly determined by anharmonicity effects in the InCl potential curve. For the vibrational ground state, ͉0͘, the calculated property P 0 deviates only slightly from the property determined directly at the equilibrium distance, P e . There is in general satisfying agreement of our calculated values with available experimental results. However, it is concluded that in order to obtain very accurate spectroscopic constants a small core definition for indium has to be preferred.

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A theoretical method to determine atomic pseudopotentials for electronic structure calculations of molecules and solids

Cited by 894 publications

References 49 publications

First-principles calculation of the structure and elastic properties of a 3D-polymerized fullerite

First-principles calculation of the structure and elastic properties of a 3D-polymerized fullerite

On the magnetic coupling in NiO

The accuracy of the pseudopotential approximation. I. An analysis of the spectroscopic constants for the electronic ground states of InCl and InCl3 using various three valence electron pseudopotentials for indium

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