Results 1 to 10 of about 2,867,791 (321)
Topological quantum chemistry [PDF]
Nature, 2017 The past decade's apparent success in predicting and experimentally discovering distinct classes of topological insulators (TIs) and semimetals masks a fundamental shortcoming: out of 200,000 stoichiometric compounds extant in material databases, only ...
Aroyo, M. I. +7 more
core +7 more sources
Magnetic topological quantum chemistry [PDF]
Nature Communications, 2021 The band topology of nonmagnetic crystals can be characterized by Topological Quantum Chemistry (TQC), whereas the band topology of magnetic crystals remains unexplored.
Luis Elcoro +5 more
doaj +8 more sources
Universal quantum circuits for quantum chemistry [PDF]
Quantum, 2022 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.
Juan Miguel Arrazola +5 more
doaj +3 more sources
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
doaj +2 more sources
Quantum simulation of quantum field theories as quantum chemistry
Journal of High Energy Physics, 2020 Conformal truncation is a powerful numerical method for solving generic strongly-coupled quantum field theories based on purely field-theoretic technics without introducing lattice regularization.
Junyu Liu, Yuan Xin
doaj +2 more sources
Engineering bandgap of CsPbI3 over 1.7 eV with enhanced stability and transport properties
iScience, 2021 Summary: Potential multijunction application of CsPbI3 perovskite with silicon solar cells to reach efficiencies beyond the Shockley-Queisser limit motivates tremendous efforts to improve its phase stability and further enlarge its band gap between 1.7 ...
Shumao Xu +3 more
doaj +1 more source
Electrocatalysis with quantum chemistry [PDF]
EPJ Web of Conferences, 2022 The following article presents a brief introduction to modeling an electrochemical reaction. Two crucial concepts, oxidation-reduction and acid-base reactions, are briefly illustrated to understand the structural changes of the electro-catalyst.
Bhattacharyya Kalishankar
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Analogue quantum chemistry simulation [PDF]
Nature, 2019 Accepted version of the paper and minor ...
Argüello Luengo, Javier +4 more
openaire +8 more sources
Mapping Atomic Motions with Electrons: Toward the Quantum Limit to Imaging Chemistry [PDF]
, 2020 Recent advances in ultrafast electron and X-ray diffraction have pushed imaging of structural dynamics into the femtosecond time domain, that is, the fundamental time scale of atomic motion.
Atkins P. W. +9 more
core +2 more sources
QREChem: quantum resource estimation software for chemistry applications
Frontiers in Quantum Science and Technology, 2023 As quantum hardware continues to improve, more and more application scientists have entered the field of quantum computing. However, even with the rapid improvements in the last few years, quantum devices, especially for quantum chemistry applications ...
Matthew Otten +7 more
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