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Quantum computation of the energy of molecules and materials is one of the most promising applications of fault-tolerant quantum computers.
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Quantum Algorithms for Quantum Chemistry and Quantum Materials Science ,
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Efficient Implementation of Ab Initio Quantum Embedding in Periodic Systems: Density Matrix Embedding Theory ,
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Compilation of Fault-Tolerant Quantum Heuristics for Combinatorial Optimization ,
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Unified views of quantum simulation algorithms for chemistry ,
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Many-body ab initio diffusion quantum Monte Carlo applied to the strongly correlated oxide NiO ,
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Reproducibility in density functional theory calculations of solids ,
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Optimal ancilla-free clifford+t approximation of z-rotations (2016), eprint 1403.2975
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Even More Efficient Quantum Computations of Chemistry Through Tensor Hypercontraction ,
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Quantum computing enhanced computational catalysis ,
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Fault-Tolerant Quantum Simulations of Chemistry in First Quantization ,
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Spin-pure stochastic-casscf via guga-fciqmc applied to iron–sulfur clusters ,
W. Dobrautz, O. Weser, N. A. Bogdanov, A. Alavi and G. Li Manni, · 2021
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Near- and long-term quantum algorithmic approaches for vibrational spectroscopy ,
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Prospects of quantum computing for molecular sciences ,
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Reliably assessing the electronic structure of cytochrome P450 on today’s classical computers and tomorrow’s quantum computers ,
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Perspective on the Current State-of-the-Art of Quantum Computing for Drug Discovery Applications ,
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Simulating key properties of lithium-ion batteries with a fault-tolerant quantum computer ,
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Realizing repeated quantum error correction in a distance-three surface code ,
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Suppressing quantum errors by scaling a surface code logical qubit (2022),
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Simulating models of challenging correlated molecules and materials on the sycamore quantum processor ,
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Quantum Computing for Molecular Biology ,
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Evaluating the evidence for exponential quantum advantage in ground-state quantum chemistry ,
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Grid-based methods for chemistry simulations on a quantum computer ,
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Quantum simulation of battery materials using ionic pseudopotentials ,
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Quantum Simulation of Realistic Materials in First Quantization Using Non-local Pseudopotentials (2023), eprint 2312.07654
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Quantum computation for periodic solids in second quantization ,
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Measuring electron correlation: the impact of symmetry and orbital transformations ,
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All-Electron Plane-Wave Electronic Structure Calculations ,
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Fault-Tolerant Quantum Simulation of Materials Using Bloch Orbitals ,
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How to verify the precision of density-functional-theory implementations via reproducible and universal workflows ,
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Refining resource estimation for the quantum computation of vibrational molecular spectra through Trotter error analysis (2023), eprint 2311.03719
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Drug design on quantum computers ,
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Reducing the runtime of fault-tolerant quantum simulations in chemistry through symmetry-compressed double factorization (2024), eprint 2403.03502
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Pauli Decomposition via the Fast Walsh-Hadamard Transform ,
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On the notion of strong correlation in electronic structure theory ,
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GPAW: An open Python package for electronic structure calculations ,
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Low-energy spectrum of iron–sulfur clusters directly from many-particle quantum mechanics ,
S. Sharma, K. Sivalingam, F. Neese and G. K.-L. Chan, · 2041
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Exponentially more precise quantum simulation of fermions in the configuration interaction representation ,
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Openfermion: the electronic structure package for quantum computers ,
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