Real-space implementation of nonlocal pseudopotentials for first-principles total-energy calculations

King-Smith, R. D.; Payne, M. C.; Lin, JS

doi:10.1103/physrevb.44.13063

Cited by 148 publications

(74 citation statements)

References 8 publications

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“…In practice, one finds that with pseudopotential calculations the equilibrium structure is well converged at a somewhat lower value of E cut wf than necessary for the energy. A localized real-space representation 43 of the pseudopotentials summarized in Sec. II A is used; matrix elements of the nonlocal pseudopotential operator are evaluated much faster in real space for large systems, but this procedure is slightly inaccurate with realistic parameter settings.…”

Section: Ionic Relaxationmentioning

confidence: 99%

Adhesion of ultrathin ZrO2(111) films on Ni(111) from first principles

Christensen¹,

Carter

2001

The Journal of Chemical Physics

119

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We have studied the ZrO 2 ͑111͒/Ni͑111͒ interface using the ultrasoft pseudopotential formalism within density functional theory. We find that ZrO 2 (111) adheres relatively strongly at the monolayer level but thicker ceramic films interact weakly with the Ni-substrate. We argue that the cohesion changes character from dominantly image charge interactions for thick ceramic films to more covalent for monolayer ZrO 2 (111) films. We provide an analysis of energetic, structural and electronic aspects of the ZrO 2 /Ni interface as a function of the thickness of the oxide layer. We also address the role of the exchange-correlation density functional parameterization for modeling the oxide and metal/oxide interface and discuss the sensitivity of the supercell approximation for metal/oxide interface properties.

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Section: Ionic Relaxationmentioning

confidence: 99%

Adhesion of ultrathin ZrO2(111) films on Ni(111) from first principles

Christensen¹,

Carter

2001

The Journal of Chemical Physics

119

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“…Such a compromise should involve an increase in the support region radii of our functions by a small factor. This situation is similar to the calculation of the integrals of the nonlocal projectors of pseudopotentials in real space with the method of King-Smith et al [16] which requires an increase of the core radii by a factor of 1.5 to 2. For example, if we consider two carbon valence pseudoorbitals of support radius 6.0a 0 and with d = 5.0a 0 and translate them both in a certain lattice vector direction over a full grid spacing, the maximum variation in the value of the integral with the FFT box method is 8.28×10 −6 Hartree.…”

Section: Tests and Discussionmentioning

confidence: 99%

Accurate kinetic energy evaluation in electronic structure calculations with localized functions on real space grids

Skylaris¹,

Mostofi²,

Haynes³

et al. 2001

Computer Physics Communications

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We present a method for calculating the kinetic energy of localised functions represented on a regular real space grid. This method uses fast Fourier transforms applied to restricted regions commensurate with the simulation cell and is applicable to grids of any symmetry. In the limit of large systems it scales linearly with system size. Comparison with the finite difference approach shows that our method offers significant improvements in accuracy without loss of efficiency.

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“…In the meantime several improvements are being introduced in the pseudopotential code, as for example a real-space projector method [35] to evaluate the pseudopotential matrix-elements (which brings a speed up between a factor of 2 and 3), and ultrasoft pseudopotentials [36] (which brings a speed up by another factor of 2). Altogether, for the chosen benchmark system the new version of the plane-wave pseudopotential code, fhi99md, is about a factor of 20 faster, without loss in accuracy [37].…”

Section: Comparing the Computationally Costs Fp-lapw And Pseudopotentmentioning

confidence: 99%

Improving the efficiency of FP-LAPW calculations

Petersen

Wagner

Hufnagel

et al. 2000

Computer Physics Communications

306

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The full-potential linearized augmented-plane wave (FP-LAPW) method is well known to enable most accurate calculations of the electronic structure and magnetic properties of crystals and surfaces.The implementation of atomic forces has greatly increased its applicability, but it is still generally believed that FP-LAPW calculations require substantial higher computational effort compared to the pseudopotential plane wave (PPW) based methods.In the present paper we analyse the FP-LAPW method from a computational point of view.Starting from an existing implementation (WIEN95 code), we identified the time consuming parts and show how some of them can be formulated more efficiently. In this context also the hardware architecture plays a crucial role. The remaining computational effort is mainly determined by the setup and diagonalization of the Hamiltonian matrix. For the latter, two different iterative schemes are compared. The speed-up gained by these optimizations is compared to the runtime of the "original" version of the code, and the PPW approach. We expect that the strategies described here, can also be used to speed up other computer codes, where similar tasks must be performed. Nature of the physical problemFor ab-initio studies of the electronic and magnetic properties of poly-atomic systems, such as molecules, crystals, and surfaces. Method of solutionThe full-potential linearized augmented plane wave (FP-LAPW) method is well known to enable accurate calculations of the electronic structure and magnetic properties of crystals [1,2,3,4,5,6,7,8,9,10,11]. Within the supercell approach it has also been used for studies of defects in the bulk and for crystal surfaces.

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Real-space implementation of nonlocal pseudopotentials for first-principles total-energy calculations

Cited by 148 publications

References 8 publications

Adhesion of ultrathin ZrO2(111) films on Ni(111) from first principles

Adhesion of ultrathin ZrO2(111) films on Ni(111) from first principles

Accurate kinetic energy evaluation in electronic structure calculations with localized functions on real space grids

Improving the efficiency of FP-LAPW calculations

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