A Projector Augmented Wave (PAW) code for electronic structure calculations, Part I: atompaw for generating atom-centered functions

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

doi:10.1016/s0010-4655(00)00244-7

Cited by 386 publications

(246 citation statements)

References 20 publications

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“…29 The PAW basis and projector functions needed for each atom were generated by the Atompaw code. 30 The exchange-correlation functional used in this work was the local density approximation (LDA), 31 which has been used in previous studies 13 and has been shown to work well for this class of materials. The Bloch wavefunctions were well-converged within a plane wave cutoff of 64 Rydbergs.…”

Section: General Computational Methodsmentioning

confidence: 99%

Modeling interfaces between solids: Application to Li battery materials

Lepley

Holzwarth

2015

Phys. Rev. B

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We present a general scheme to model an energy for analyzing interfaces between crystalline solids, quantitatively including the effects of varying configurations and lattice strain. This scheme is successfully applied to the modeling of likely interface geometries of several solid state battery materials including Li metal, Li3PO4, Li3PS4, Li2O, and Li2S. Our formalism, together with partial density of states analysis, allows us to characterize the thickness, stability, and transport properties of these interfaces. We find that all of the interfaces in this study are stable with the exception of Li3PS4/Li. For this chemically unstable interface, the partial density of states helps to identify mechanisms associated with the interface reactions. Our energetic measure of interfaces and our analysis of the band alignment between interface materials indicate multiple factors which may be predictors of interface stability, an important property of solid electrolyte systems.

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Section: General Computational Methodsmentioning

confidence: 99%

Modeling interfaces between solids: Application to Li battery materials

Lepley

Holzwarth

2015

Phys. Rev. B

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“…We therefore used the ABINIT package 64 for which it is possible to build a specific PAW-pseudopotential using the AtomPAW plugin 65 . We built a hard all-electron PAW pseudopotential with a cut-off radius of 0.4 Bohr.…”

Section: Simulation Methodsmentioning

confidence: 99%

First-principles equation of state and electronic properties of warm dense oxygen

Driver

Soubiran

Zhang

et al. 2015

The Journal of Chemical Physics

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We perform all-electron path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of oxygen. Our simulations cover a wide density-temperature range of 1 − 100 g cm −3 and 10 4 − 10 9 K. By combining results from PIMC and DFT-MD, we are able to compute pressures and internal energies from first-principles at all temperatures and provide a coherent equation of state. We compare our first-principles calculations with analytic equations of state, which tend to agree for temperatures above 8×10 6 K. Pair-correlation functions and the electronic density of states reveal an evolving plasma structure and ionization process that is driven by temperature and density. As we increase the density at constant temperature, we find that the ionization fraction of the 1s state decreases while the other electronic states move towards the continuum. Finally, the computed shock Hugoniot curves show an increase in compression as the first and second shells are ionized.

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“…We used the atompaw code [37] to form the PAWs. For periodic systems, we used three codes, Abinit vers.…”

Section: Codesmentioning

confidence: 99%

Comparison of density functional approximations and the finite-temperature Hartree-Fock approximation in warm dense lithium

2012

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We compare the behavior of the finite-temperature Hartree-Fock model with that of thermal density functional theory using both ground-state and temperature-dependent approximate exchange functionals. The test system is bcc Li in the temperature-density regime of warm dense matter (WDM). In this exchange-only case, there are significant qualitative differences in results from the three approaches. Those differences may be important for Born-Oppenheimer molecular dynamics studies of WDM with ground-state approximate density functionals and thermal occupancies. Such calculations require reliable regularized potentials over a demanding range of temperatures and densities. By comparison of pseudopotential and all-electron results at T = 0 K for small Li clusters of local bcc symmetry and bond-lengths equivalent to high density bulk Li, we determine the density ranges for which standard projector augmented wave (PAW) and norm-conserving pseudopotentials are reliable. Then we construct and use all-electron PAW data sets with a small cutoff radius which are valid for lithium densities up to at least 80 g/cm 3 .

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A Projector Augmented Wave (PAW) code for electronic structure calculations, Part I: atompaw for generating atom-centered functions

Cited by 386 publications

References 20 publications

Modeling interfaces between solids: Application to Li battery materials

Modeling interfaces between solids: Application to Li battery materials

First-principles equation of state and electronic properties of warm dense oxygen

Comparison of density functional approximations and the finite-temperature Hartree-Fock approximation in warm dense lithium

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