Qubit-excitation-based adaptive variational quantum eigensolver
Communications Physics, 2021 Existing methods for molecular simulations with quantum computers use ansatz constructed as series of fermionic excitation evolution. Here, qubit excitation evolutions are employed instead, in combination with the ADAPT-VQE protocol, to construct short ...
Yordan S. Yordanov +3 more
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Artificial Intelligence without Digital Computers: Programming Matter at a Molecular Scale
Advanced Intelligent Systems, 2022 As the carriers and executors of algorithms, digital computers are limited by the density of semiconductors on chips, where the quantum uncertainty is significant at the nanometer scale.
Li Lin, Michael Keidar
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Microcanonical and finite-temperature ab initio molecular dynamics simulations on quantum computers
Physical Review Research, 2021 Ab initio molecular dynamics (AIMD) is a powerful tool to predict properties of molecular and condensed matter systems. However, the quality of this procedure relies on the availability of rigorous electronic structure calculations.
Igor O. Sokolov +5 more
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The N-Dimension Computing Machine Postulate
IEEE Access, 2020 This paper postulates a novel N-dimension computing machine that operates in an unconventional manner. This postulate aims at solving existing problems in higher dimensions, where one must re-think the scope of a given problem domain beyond the one ...
Peraphon Sophatsathit
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Quantum simulation of bosons with the contracted quantum eigensolver
New Journal of Physics, 2023 Quantum computers are promising tools for simulating many-body quantum systems due to their potential scaling advantage over classical computers. While significant effort has been expended on many-fermion systems, here we simulate a model entangled many ...
Yuchen Wang +2 more
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Fault-tolerant quantum computation of molecular observables [PDF]
Quantum, 2023 Over the past three decades significant reductions have been made to the cost of estimating ground-state energies of molecular Hamiltonians with quantum computers. However, comparatively little attention has been paid to estimating the expectation values
Mark Steudtner +10 more
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An implementation of a parallel global minimum search algorithm with an application to the ReaxFF molecular dynamic force field parameters optimization [PDF]
Компьютерные исследования и моделирование, 2015 Molecular dynamic methods that use ReaxFF force field allow one to obtain sufficiently good results in simulating large multicomponent chemically reactive systems.
K. S. Shefov, M. M. Stepanova
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Molecular Computing and Bioinformatics
Molecules, 2019 Molecular computing and bioinformatics are two important interdisciplinary sciences that study molecules and computers. Molecular computing is a branch of computing that uses DNA, biochemistry, and molecular biology hardware, instead of traditional ...
Xin Liang, Wen Zhu, Zhibin Lv, Quan Zou
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Computing molecular excited states on a D-Wave quantum annealer
Scientific Reports, 2021 The possibility of using quantum computers for electronic structure calculations has opened up a promising avenue for computational chemistry. Towards this direction, numerous algorithmic advances have been made in the last five years.
Alexander Teplukhin +8 more
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Solving hadron structures using the basis light-front quantization approach on quantum computers
Physical Review Research, 2022 Quantum computing has demonstrated the potential to revolutionize our understanding of nuclear, atomic, and molecular structure by obtaining forefront solutions in nonrelativistic quantum many-body theory. In this work, we show that quantum computing can
Wenyang Qian +4 more
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