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Quantum Algorithms for Quantum Chemistry and Quantum Materials Science [PDF]
Chemical Reviews, 2020 As we begin to reach the limits of classical computing, quantum computing has emerged as a technology that has captured the imagination of the scientific world.
Bela Bauer +2 more
exaly +7 more sources
Universal quantum circuits for quantum chemistry [PDF]
Quantum, 2021 Universal gate sets for quantum computing have been known for decades, yet no universal gate set has been proposed for particle-conserving unitaries, which are the operations of interest in quantum chemistry.
J. Arrazola +5 more
semanticscholar +4 more sources
The Molpro quantum chemistry package
Journal of Chemical Physics, 2020 Molpro is a general purpose quantum chemistry software package with a long development history. It was originally focused on accurate wavefunction calculations for small molecules but now has many additional distinctive capabilities that include, inter ...
Hans-Joachim Werner +2 more
exaly +2 more sources
Predicting DNA Reactions with a Quantum Chemistry-Based Deep Learning Model. [PDF]
Adv Sci (Weinh)DNA reactions are crucial in biology, synthetic biology, and DNA computing. Accurate prediction of thermodynamic and kinetic parameters is vital for understanding molecular interactions and designing functional DNA-based systems.
Wang L +7 more
europepmc +2 more sources
WIREs Computational Molecular Science, 2020 The Molecular Sciences Software Institute\u27s (MolSSI) Quantum Chemistry Archive (QCArchive) project is an umbrella name that covers both a central server hosted by MolSSI for community data and the Python-based software infrastructure that powers ...
Doaa, Altarawy +7 more
core +2 more sources
Journal of Chemical Physics, 2021 Community efforts in the computational molecular sciences (CMS) are evolving toward modular, open, and interoperable interfaces that work with existing community codes to provide more functionality and composability than could be achieved with a single ...
De Silva, Nuwan +7 more
core +2 more sources
Evaluating the evidence for exponential quantum advantage in ground-state quantum chemistry [PDF]
Nature Communications, 2022 Due to intense interest in the potential applications of quantum computing, it is critical to understand the basis for potential exponential quantum advantage in quantum chemistry.
Seunghoon Lee +17 more
semanticscholar +1 more source
Initial State Preparation for Quantum Chemistry on Quantum Computers [PDF]
PRX Quantum, 2023 Quantum algorithms for ground-state energy estimation of chemical systems require a high-quality initial state. However, initial state preparation is commonly either neglected entirely, or assumed to be solved by a simple product state like Hartree-Fock.
Stepan Fomichev +10 more
semanticscholar +1 more source
Towards practical and massively parallel quantum computing emulation for quantum chemistry [PDF]
npj Quantum Information, 2023 Quantum computing is moving beyond its early stage and seeking for commercial applications in chemical and biomedical sciences. In the current noisy intermediate-scale quantum computing era, the quantum resource is too scarce to support these ...
Honghui Shang +7 more
semanticscholar +1 more source
A Self-Attention Ansatz for Ab-initio Quantum Chemistry [PDF]
International Conference on Learning Representations, 2022 We present a novel neural network architecture using self-attention, the Wavefunction Transformer (Psiformer), which can be used as an approximation (or Ansatz) for solving the many-electron Schr\"odinger equation, the fundamental equation for quantum ...
I. V. Glehn, J. Spencer, David Pfau
semanticscholar +1 more source