Generating relativistic pseudo-potentials with explicit incorporation of semi-core states using APE, the Atomic Pseudo-potentials Engine

Oliveira, Micael J. T.; Nogueira, Fernando

doi:10.1016/j.cpc.2007.11.003

Cited by 131 publications

(114 citation statements)

References 32 publications

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“…14 Normconserving pseudopotentials for Sn, Ge, and S are generated with the APE pseudopotential generator. 15 The states treated as valence in Ge, Sn, and S were the 4s 2 4p 2 states, the 5s 2 5p 2 states, and the 3s 2 3p 4 states, respectively. For calculations on bulk SnS and GeS, the wavefunctions are expanded in plane waves with a kinetic energy cutoff of 50 Ry.…”

Section: Methodsmentioning

confidence: 99%

Quasiparticle band structures and interface physics of SnS and GeS

Malone

Kaxiras

2013

Phys. Rev. B

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We perform first principles, density-functional-theory calculations of the electronic structure for the layered bulk materials SnS and GeS which are of interest for photovoltaic applications. Band gap corrections are computed within the GW approximation to the electron self-energy. The resulting quasiparticle gaps in both SnS and GeS are in excellent agreement with the majority of existing experimental measurements. In order to better understand the possible use of GeS layers as a carrier-confining barrier within a SnS-based photovoltaic device, we compute the band offsets for different orientations of a SnS/GeS heterojunction. We find the valence band offsets to be almost independent of interfacial direction while the conduction band offsets show a strong anisotropy as a result of the variation in the band gap caused by epitaxial strain along the different directions.

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Section: Methodsmentioning

confidence: 99%

Quasiparticle band structures and interface physics of SnS and GeS

Malone

Kaxiras

2013

Phys. Rev. B

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“…• APE [24] (http://www.tddft.org/programs/APE) -The atomic pseudopotential engine (APE) is a tool for generating atomic pseudopotentials within DFT. It is distributed under the GPL and it produces pseudopotential files suitable for use with several codes.…”

Section: Some Historymentioning

confidence: 99%

Libxc: A library of exchange and correlation functionals for density functional theory

Marques¹,

Oliveira²,

Burnus³

2012

Computer Physics Communications

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455

365

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The central quantity of density functional theory is the so-called exchange-correlation functional. This quantity encompasses all non-trivial many-body effects of the ground-state and has to be approximated in any practical application of the theory. For the past 50 years, hundreds of such approximations have appeared, with many successfully persisting in the electronic structure community and literature. Here, we present a library that contains routines to evaluate many of these functionals (around 180) and their derivatives.

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“…In that case, we describe the electron-ion interactions, V ions (r, R, t), with Troullier-Martins pseudopotentials [42] in the KleinmanBylander form [43]. The pseudopotentials were generated using the Atomic Pseudopotential Engine (APE) [44]. All calculations are carried out using the dipole approximation.…”

Section: A Tddft Description Of the Electronic Dynamicsmentioning

confidence: 99%

Probing the role of excited states in ionization of acetylene

Dundas

Mulholland

Wardlow

et al. 2017

Phys. Chem. Chem. Phys.

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Ionization of acetylene by linearly-polarized, vacuum ultraviolet (VUV) laser pulses is modelled using timedependent density functional theory. Several laser wavelengths are considered including one that produces direct ionization to the first excited cationic state while another excites the molecules to a Rydberg series incorporating an autoionizing state. We show that for the wavelengths and intensities considered, ionization is greatest whenever the molecule is aligned along the laser polarization direction. By considering high harmonic generation we show that populating excited states can lead to a large enhancement in the harmonic yield. Lastly, angularly-resolved photoelectron spectra are calculated which show how the energy profile of the emitted electrons significantly changes in the presence of these excited states.

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Generating relativistic pseudo-potentials with explicit incorporation of semi-core states using APE, the Atomic Pseudo-potentials Engine

Cited by 131 publications

References 32 publications

Quasiparticle band structures and interface physics of SnS and GeS

Quasiparticle band structures and interface physics of SnS and GeS

Libxc: A library of exchange and correlation functionals for density functional theory

Probing the role of excited states in ionization of acetylene

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