275 citations · 309 across the 6 of their papers we have counts for
6 papers
Variational Calculations of the Excited States of the Charged NV-center in Diamond Using a Hybrid Functional
Lei Sun, Elvar Örn Jónsson, Aleksei Ivanov +2
The excited electronic states involved in the optical cycle preparation of a pure spin state of the negatively charged NV-defect in diamond are calculated using the HSE06 hybrid de…
A Monte Carlo approach to bound Trotter error
Nick S. Blunt, Aleksei V. Ivanov, Andreas Juul Bay-Smidt
Trotter product formulas are a natural and powerful approach to perform quantum simulation. However, the error analysis of product formulas is challenging, and their cost is often…
Pauli Decomposition via the Fast Walsh-Hadamard Transform
Timothy N. Georges, Bjorn K. Berntson, Christoph Sünderhauf +1
The decomposition of a square matrix into a sum of Pauli strings is a classical pre-processing step required to realize many quantum algorithms. Such a decomposition requires signi…
Quantum Computation of Electronic Structure with Projector Augmented-Wave Method and Plane Wave Basis Set
Aleksei V. Ivanov, Andrew Patterson, Marius Bothe +6
Quantum simulation of materials is a promising application area of quantum computers. To practically realize this promise, we must reduce quantum resources while maintaining accura…
Quantum Simulations of Chemistry in First Quantization with any Basis Set
Timothy N. Georges, Marius Bothe, Christoph Sünderhauf +3
Quantum computation of the energy of molecules and materials is one of the most promising applications of fault-tolerant quantum computers. Practical applications require developme…
GPAW: An open Python package for electronic-structure calculations
Jens Jørgen Mortensen, Ask Hjorth Larsen, Mikael Kuisma +44
We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density…