A Projector Augmented Wave (PAW) code for electronic structure calculations, Part II: pwpaw for periodic solids in a plane wave basis

Tackett, Alan; Holzwarth, N. A. W.; Matthews, G. Eric

doi:10.1016/s0010-4655(00)00241-1

Cited by 113 publications

(57 citation statements)

References 23 publications

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“…The PAW method has been implemented for plane waves by several groups. [27][28][29][30][31][32] We see the combination of real-space grid-based methods and the PAW method as an important step toward enabling larger calculations at a level of accuracy that is essentially all-electron in nature. There is a clear trend in electronic structure theory toward larger and more complex systems as for example nanostructures, large ͑bio-͒molecular complexes and extended defects in real materials-systems that all quickly challenge present-day high-accuracy DFT codes, which are typically limited to, at most, a few hundred atoms.…”

Section: Introductionmentioning

confidence: 99%

Real-space grid implementation of the projector augmented wave method

2005

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A grid-based real-space implementation of the projector augmented wave ͑PAW͒ method of Blöchl ͓Phys. Rev. B 50, 17953 ͑1994͔͒ for density functional theory ͑DFT͒ calculations is presented. The use of uniform three-dimensional ͑3D͒ real-space grids for representing wave functions, densities, and potentials allows for flexible boundary conditions, efficient multigrid algorithms for solving Poisson and Kohn-Sham equations, and efficient parallelization using simple real-space domain-decomposition. We use the PAW method to perform all-electron calculations in the frozen core approximation, with smooth valence wave functions that can be represented on relatively coarse grids. We demonstrate the accuracy of the method by calculating the atomization energies of 20 small molecules, and the bulk modulus and lattice constants of bulk aluminum. We show that the approach in terms of computational efficiency is comparable to standard plane-wave methods, but the memory requirements are higher.

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Section: Introductionmentioning

confidence: 99%

Real-space grid implementation of the projector augmented wave method

2005

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“…These energy levels are calculated by solving the all-electron atomic Hamiltonian using the atompaw code[30]. The PBE exchange-correlation energy functional is used for the calculations.…”

mentioning

confidence: 99%

Outstanding thermoelectric performances for both p- and n-type SnSe from first-principles study

Yang

Zhang

Yang

et al. 2015

Journal of Alloys and Compounds

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“…63 The LDA results were obtained using the abinit 64 and quantum-espresso 65 codes as well. The Brillouin zone sampling was performed using a uniform 2 × 2 × 2 grid.…”

Section: Results For Diamond and Lifmentioning

confidence: 99%

Adaptation of the projector-augmented-wave formalism to the treatment of orbital-dependent exchange-correlation functionals

Holzwarth

2011

Phys. Rev. B

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This paper presents the formulation and numerical implementation of a self-consistent treatment of orbitaldependent exchange-correlation functionals within the Projector Augmented Wave (PAW) method of Blöchl [Phys. Rev. B 50 17953 (1994)] for electronic structure calculations. The methodology is illustrated with binding energy curves for C in the diamond structure and LiF in the rock salt structure, comparing results from the Hartree-Fock (HF) formalism and the Optimized Effective Potential (OEP) formalism in the so-called KLI approximation [Krieger, Li, and Iafrate, Phys. Rev. A 45, 101 (1992)] with those of the local density approximation (LDA). While the work here uses pure Fock exchange only, the formalism can be extended to treat orbital-dependent functionals more generally.2

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A Projector Augmented Wave (PAW) code for electronic structure calculations, Part II: pwpaw for periodic solids in a plane wave basis

Cited by 113 publications

References 23 publications

Real-space grid implementation of the projector augmented wave method

Real-space grid implementation of the projector augmented wave method

Outstanding thermoelectric performances for both p- and n-type SnSe from first-principles study

Adaptation of the projector-augmented-wave formalism to the treatment of orbital-dependent exchange-correlation functionals

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