Real-space grid implementation of the projector augmented wave method

Mortensen, Jens Jørgen; Hansen, Lars Henrik; Jacobsen, Karsten Wedel

doi:10.1103/physrevb.71.035109

Cited by 1,925 publications

(1,546 citation statements)

References 56 publications

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“…We use both the plane-wave self-consistent field code PWscf belonging to the Quantum Espresso (QE) package 29 and the real space projector augmented wave function (PAW) code GPAW. 30,31 In both cases we employ the Perdew-Zunger local density approximation (LDA) for the exchange correlation (xc) potential. 32 Here, the xc functional is approximated by the functional derivative of the exchange and correlation potential of a homogeneous electron gas.…”

Section: Methodsologymentioning

confidence: 99%

TDDFT study of time-dependent and static screening in graphene

et al. 2012

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Time-dependent density functional theory (TDDFT) within the random phase approximation (RPA) is used to obtain the time evolution of the induced potential produce by the sudden formation of a C 1s core hole inside a graphene monolayer, and to show how the system reaches the equilibrium potential. The characteristic oscillations in the time-dependent screening potential are related to the excitations of π and σ + π plasmons as well as the low energy 2D plasmons in doped graphene. The equilibrium RPA screened potential is compared with the DFT effective potential, yielding good qualitative agreement. The self energy of a point charge near a graphene monolayer is shown to demonstrate an image potential type behavior, Ze/(z − z 0 ), down to very short distances (4 a.u.) above the graphene layer. Both results are found to agree near quantitatively with the DFT ground state energy shift of a Li + ion placed near a graphene monolayer.

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Section: Methodsologymentioning

confidence: 99%

TDDFT study of time-dependent and static screening in graphene

et al. 2012

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“…Considering both bulk and low-dimensional systems we find that the accuracy of the GLLBSC-BSE approach is comparable to the GW-BSE approach. All the methods are implemented in the GPAW code, [28][29][30] an electronic structure package based on the projector augmented wave methodology. 31,32 For the bulk systems Si, C, InP, MgO, GaAs, and LiF, we find that the fundamental gaps and static dielectric constants calculated with GLLBSC compare well with experimental data.…”

Section: Introductionmentioning

confidence: 99%

Optical properties of bulk semiconductors and graphene/boron nitride: The Bethe-Salpeter equation with derivative discontinuity-corrected density functional energies

2012

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We present an efficient implementation of the Bethe-Salpeter equation (BSE) for optical properties of materials in the projector augmented wave method GPAW. Single-particle energies and wave functions are obtained from the GLLBSC functional which explicitly includes the derivative discontinuity, is computationally inexpensive, and yields excellent fundamental gaps. Electron-hole interactions are included through the BSE using the statically screened interaction evaluated in the random phase approximation. For a representative set of semiconductors and insulators we find excellent agreement with experiments for the dielectric functions, onset of absorption, and lowest excitonic features. For the two-dimensional systems of graphene and hexagonal boron-nitride (h-BN) we find good agreement with previous many-body calculations. For the graphene/h-BN interface, we find that the fundamental and optical gaps of the h-BN layer are reduced by 2.0 eV and 0.7 eV, respectively, compared to freestanding h-BN. This reduction is due to image charge screening which shows up in the GLLBSC calculation as a reduction (vanishing) of the derivative discontinuity.

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“…25 In this Rapid Communication we consider graphene on Co, Ni, Pd, Ag, Au, Cu, Pt, and Al metal ͑111͒ surfaces. We fix the atoms in the metal slabs at their experimental lattice parameters and relax the graphene sheet using the vdW-DF Hellmann-Feynman forces.…”

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Graphene on metals: A van der Waals density functional study

et al. 2010

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We use density functional theory (DFT) with a recently developed van der Waals density functional (vdW-DF) to study the adsorption of graphene on Al, Cu, Ag, Au, Pt, Pd, Co and Ni(111) surfaces. In constrast to the local density approximation (LDA) which predicts relatively strong binding for Ni,Co and Pd, the vdW-DF predicts weak binding for all metals and metal-graphene distances in the range 3.40-3.72 Å. At these distances the graphene bandstructure as calculated with DFT and the many-body G0W0 method is basically unaffected by the substrate, in particular there is no opening of a band gap at the K-point.

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Real-space grid implementation of the projector augmented wave method

Cited by 1,925 publications

References 56 publications

TDDFT study of time-dependent and static screening in graphene

TDDFT study of time-dependent and static screening in graphene

Optical properties of bulk semiconductors and graphene/boron nitride: The Bethe-Salpeter equation with derivative discontinuity-corrected density functional energies

Graphene on metals: A van der Waals density functional study

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