73 citations · 108 across the 7 of their papers we have counts for
7 papers
Clifford-efficient sparse state preparation for molecular wavefunctions
Yingrong Chen, Nathan A. Baker, Rushi Gong +7
Sparse quantum state preparation concerns an -qubit target state that is a superposition of only computational basis states. Existing approaches exploit this sparsit…
QDK/Chemistry: A Modular Toolkit for Quantum Chemistry Applications
Nathan A. Baker, Brian Bilodeau, Chi Chen +23
We present QDK/Chemistry, a software toolkit for quantum chemistry workflows targeting quantum computers. The toolkit addresses a key challenge in the field: while quantum algorith…
Classification of electronic structures and state preparation for quantum computation of reaction chemistry
Maximilian Mörchen, Guang Hao Low, Thomas Weymuth +3
Quantum computation for chemical problems will require the construction of guiding states with sufficient overlap with a target state. Since easily available and initializable mean…
End-to-End Quantum Simulation of a Chemical System
Wim van Dam, Hongbin Liu, Guang Hao Low +6
We demonstrate the first end-to-end integration of high-performance computing (HPC), reliable quantum computing, and AI in a case study on catalytic reactions producing chiral mole…
Acceleration without Disruption: DFT Software as a Service
Fusong Ju, Xinran Wei, Lin Huang +13
Density functional theory (DFT) has been a cornerstone in computational chemistry, physics, and materials science for decades, benefiting from advancements in computational power a…
High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation
Jan P. Unsleber, Hongbin Liu, Leopold Talirz +10
Quantum chemical calculations on atomistic systems have evolved into a standard approach to study molecular matter. These calculations often involve a significant amount of manual…
Prospects of Quantum Computing for Molecular Sciences
Hongbin Liu, Guang Hao Low, Damian S. Steiger +3
Molecular science is governed by the dynamics of electrons, atomic nuclei, and their interaction with electromagnetic fields. A reliable physicochemical understanding of these proc…