316 citations
- William & MaryUS61 papers
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- University of Maryland, College ParkUS11 papers
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- University of VirginiaUS7 papers
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- A. Alikhanyan National LaboratoryAM5 papers
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6 papers · 1 filter
Origin of the large phonon band-gap in SrTiO3 and the vibrational signatures of ferroelectricity in ATiO3 perovskite: First principles lattice dynamics and inelastic neutron scattering of PbTiO3, BaTiO3 and SrTiO3
Narayani Choudhury, E. J. Walter, A. I. Kolesnikov +1
We report first principles density functional perturbation theory calculations and inelastic neutron scattering measurements of the phonon density of states, dispersion relations a…
Optimized norm-conserving Hartree-Fock pseudopotentials for plane-wave calculations
W. A. Al-Saidi, E. J. Walter, A. M. Rappe
We report Hartree-Fock (HF) based pseudopotentials suitable for plane-wave calculations. Unlike typical effective core potentials, the present pseudopotentials are finite at the or…
Finite-size correction in many-body electronic structure calculations
Hendra Kwee, Shiwei Zhang, Henry Krakauer
Finite-size (FS) effects are a major source of error in many-body (MB) electronic structure calculations of extended systems. A method is presented to correct for such errors. We s…
Phaseless auxiliary-field quantum Monte Carlo calculations with planewaves and pseudopotentials--applications to atoms and molecules
Malliga Suewattana, Wirawan Purwanto, Shiwei Zhang +2
The phaseless auxiliary-field quantum Monte Carlo (AF QMC) method [S. Zhang and H. Krakauer, Phys. Rev. Lett. 90, 136401 (2003)] is used to carry out a systematic study of the diss…
First principles studies of the Born effective charges and electronic dielectric tensors for the relaxor PMN (PbMg1/3Nb2/3O3)
Narayani Choudhury, R. E. Cohen, Eric J. Walter
We report first principles density functional calculations of the Born effective charges and electronic dielectric tensors for the relaxor PMN (PbMg1/3Nb2/3O3). Visualization of th…
Ab initio linear response and frozen phonons for the relaxor PMN (PbMg1/3Nb2/3O3)
Narayani Choudhury, Zhigang Wu, E. J. Walter +1
We report first principles density functional studies using plane wave basis sets and pseudopotentials and all electron linear augmented plane wave (LAPW) of the relative stability…