Results 11 to 20 of about 193,488 (294)
Message-Passing Multi-Cell Molecular Dynamics on the Connection Machine 5 [PDF]
, 1993 We present a new scalable algorithm for short-range molecular dynamics simulations on distributed memory MIMD multicomputer based on a message-passing multi-cell approach.
Beazley, D. M., Lomdahl, P. S.
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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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Quantum Algorithm for Molecular Properties and Geometry Optimization [PDF]
, 2009 It is known that quantum computers, if available, would allow an exponential decrease in the computational cost of quantum simulations. We extend this result to show that the computation of molecular properties (energy derivatives) could also be sped up ...
Aaronson S. +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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Physical requirements for scaling up network-based biocomputation
New Journal of Physics, 2021 The high energy consumption of electronic data processors, together with physical challenges limiting their further improvement, has triggered intensive interest in alternative computation paradigms. Here we focus on network-based biocomputation (NBC), a
Jingyuan Zhu +7 more
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Molecule Induced Strong Exchange Coupling between Ferromagnetic Electrodes of a Magnetic Tunnel Junction [PDF]
, 2011 Multilayer edge molecular spintronics device (MEMSD) approach can produce novel logic and memory units for the computers. MEMSD are produced by bridging the molecular channels across the insulator, in the exposed edge region(s) of a magnetic tunnel ...
Tyagi, Pawan
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Electronic Structure of Dodecyl Syringate Radical Suitable for ESR Molecular Quantum Computers
Nonlinear Analysis, 2004 The neutral radical of dodecyl syringate is suggested as a candidate for molecular Electron Spin Resonance (ESR) quantum computers. The first principle of quantum chemical calculations indicates that this molecule with a stable delocalised electron spin ...
J. Tamulienė, A. Tamulis, J. Kulys
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PRX Quantum, 2022 Although quantum computation is regarded as a promising numerical method for computational quantum chemistry, current applications of quantum-chemistry calculations on quantum computers are limited to small molecules.
Cheng-Lin Hong +10 more
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Chemie durch Computer - Chemie ohne Chemikalien
CHIMIA, 1976 The availability of high-speed computers has made feasible the approximate numerical solution of the Schrodinger equation for molecules of chemical interest. The quantum-chemical calculation of molecular electronic structure provides useful informations
Tae-Kyu Ha
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Orbital-optimized pair-correlated electron simulations on trapped-ion quantum computers
npj Quantum Information, 2023 Variational quantum eigensolvers (VQE) are among the most promising approaches for solving electronic structure problems on near-term quantum computers.
Luning Zhao +10 more
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