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Exploiting subspace constraints and ab initio variational methods for quantum chemistry
New Journal of Physics, 2023 Variational methods offer a highly promising route to exploiting quantum computers for chemistry tasks. Here we employ methods described in a sister paper to the present report, entitled exploring ab initio machine synthesis of quantum circuits , in ...
Cica Gustiani +2 more
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Fanpy: A python library for prototyping multideterminant methods in ab initio quantum chemistry
Journal of Computational Chemistry, 2022 AbstractFanpy is a free and open‐source Python library for developing and testing multideterminant wavefunctions and related ab initio methods in electronic structure theory. The main use of Fanpy is to quickly prototype new methods by making it easier to convert the mathematical formulation of a new wavefunction ansätze to a working implementation ...
Taewon D. Kim +6 more
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Exploring ab initio machine synthesis of quantum circuits
New Journal of Physics, 2023 Gate-level quantum circuits are often derived manually from higher level algorithms. While this suffices for small implementations and demonstrations, ultimately automatic circuit design will be required to realise complex algorithms using hardware ...
Richard Meister +2 more
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Tensor product methods and entanglement optimization forab initioquantum chemistry [PDF]
International Journal of Quantum Chemistry, 2015 The treatment of high‐dimensional problems such as the Schrödinger equation can be approached by concepts of tensor product approximation. We present general techniques that can be used for the treatment of high‐dimensional optimization tasks and time‐dependent equations, and connect them to concepts already used in many‐body quantum physics.
Szalay, Szilárd +6 more
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Reactivity of Coinage Metal Hydrides for the Production of H2 Molecules
ChemistryOpen, 2021 The formation of molecular hydrogen as well as the possibility of using coinage metal hydrides as a prospective complex to produce hydrogen was presented in this work. Therefore, the reactions involving the interaction between two coinage metal hydrides,
Iñigo Iribarren +4 more
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The Chronus Quantum software package [PDF]
, 2020 The Chronus Quantum (ChronusQ) software package is an open source (under the GNU General Public License v2) software infrastructure which targets the solution of challenging problems that arise in ab initio electronic structure theory.
DePrince, AE +14 more
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Scalable neural quantum states architecture for quantum chemistry
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
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Atoms, 2022 The theoretical foundations of relativistic electronic structure theory within quantum electrodynamics (QED) and the computational basis of the atomic structure code GRASP are briefly surveyed.
Ian Grant, Harry Quiney
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Fault-Tolerant Quantum Simulation of Materials Using Bloch Orbitals
PRX Quantum, 2023 The simulation of chemistry is among the most promising applications of quantum computing. However, most prior work exploring algorithms for block encoding, time evolving, and sampling in the eigenbasis of electronic structure Hamiltonians has either ...
Nicholas C. Rubin +10 more
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Ab Initio Transcorrelated Method enabling accurate Quantum Chemistry on near-term Quantum Hardware
, 2023 Quantum computing is emerging as a new computational paradigm with the potential to transform several research fields, including quantum chemistry. However, current hardware limitations (including limited coherence times, gate infidelities, and limited connectivity) hamper the straightforward implementation of most quantum algorithms and call for more ...
Dobrautz, Werner +6 more
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