Bloch-UPAW integrates Bloch orbitals and local UPAW corrections to enable lower-resource fault-tolerant quantum simulations of solids, showing roughly 10x Toffoli reduction for bulk diamond.
Rostgaard, The projector augmented-wave method (2009), arXiv:0910.1921 [cond-mat.mtrl-sci]
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abstract
The purpose of this text is to give a self-contained description of the basic theory of the projector augmented-wave (PAW) method, as well as most of the details required to make the method work in practice. These two topics are covered in the first two sections, while the last is dedicated to examples of how to apply the PAW transformation when extracting non-standard quantities from a density-functional theory (DFT) calculation.
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2026 2verdicts
UNVERDICTED 2representative citing papers
Derives nuclear-velocity phases and corrections to PAW pseudo-potential Hamiltonians enabling Galilean-invariant non-adiabatic Ehrenfest dynamics.
citing papers explorer
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Fault-tolerant simulation of the electronic structure using Projector Augmented-Waves and Bloch orbitals
Bloch-UPAW integrates Bloch orbitals and local UPAW corrections to enable lower-resource fault-tolerant quantum simulations of solids, showing roughly 10x Toffoli reduction for bulk diamond.
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Non-adiabatic Ehrenfest dynamics with norm-conserving and ultra-soft pseudo-potentials with nuclear velocity corrections on the atomic orbitals within the Projector Augmented Wave Method framework
Derives nuclear-velocity phases and corrections to PAW pseudo-potential Hamiltonians enabling Galilean-invariant non-adiabatic Ehrenfest dynamics.