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
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
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
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 several hundred of them are topologically nontrivial.
Bradlyn, Barry +7 more
openaire +6 more sources
Scalable neural quantum states architecture for quantum chemistry [PDF]
Machine Learning: Science and Technology, 2023 Variational optimization of neural-network representations of quantum states has been successfully applied to solve interacting fermionic problems. Despite rapid developments, significant scalability challenges arise when considering molecules of large ...
Tianchen Zhao +2 more
doaj +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
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
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
Journal of Chemical Physics, 2021 This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015.
E. Epifanovsky +219 more
semanticscholar +1 more source
Twenty Years of Auxiliary-Field Quantum Monte Carlo in Quantum Chemistry: An Overview and Assessment on Main Group Chemistry and Bond-Breaking. [PDF]
Journal of Chemical Theory and Computation, 2022 In this work, we present an overview of the phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) approach from a computational quantum chemistry perspective and present a numerical assessment of its performance on main group chemistry and bond ...
Joonho Lee, Hung Q. Pham, D. Reichman
semanticscholar +1 more source