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Journal of Chemical Theory and Computation|May 16, 2019
Efficient Ab Initio Auxiliary-Field Quantum Monte Carlo Calculations in Gaussian Bases via Low-Rank Tensor DecompositionMario Motta, James Shee, Shiwei Zhang, et al.
The Journal of Physical Chemistry. A|January 23, 2025
Introducing GPU Acceleration into the Python-Based Simulations of Chemistry FrameworkRui Li, Qiming Sun, Xing Zhang, et al.
The Journal of Chemical Physics|May 27, 2009
A study of cumulant approximations to n-electron valence multireference perturbation theoryDominika Zgid, Debashree Ghosh, Eric Neuscamman, et al.
The Journal of Chemical Physics|April 8, 2023
Multi-site reaction dynamics through multi-fragment density matrix embeddingChenghan Li, Junjie Yang, Xing Zhang, et al.
The Journal of Chemical Physics|January 3, 2020
Exact parameterization of fermionic wave functions via unitary coupled cluster theoryFrancesco A Evangelista, Garnet Kin-Lic Chan, Gustavo E Scuseria
The Journal of Chemical Physics|July 7, 2025
Quantum many-body linear algebra, Hamiltonian moments, and a coupled-cluster inspired frameworkYuhang Ai, Huanchen Zhai, Johannes Tölle, et al.
Nature Chemistry|September 23, 2014
Low-energy spectrum of iron-sulfur clusters directly from many-particle quantum mechanicsSandeep Sharma, Kantharuban Sivalingam, Frank Neese, et al.
Chemical Reviews|October 22, 2020
Quantum Algorithms for Quantum Chemistry and Quantum Materials ScienceBela Bauer, Sergey Bravyi, Mario Motta, et al.
Physical Review Letters|March 20, 2026
Coupled Lindblad Pseudomode Theory for Simulating Open Quantum SystemsZhen Huang, Gunhee Park, Garnet Kin-Lic Chan, et al.
The Journal of Chemical Physics|January 21, 2014
Linear response theory for the density matrix renormalization group: efficient algorithms for strongly correlated excited statesNaoki Nakatani, Sebastian Wouters, Dimitri Van Neck, et al.
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