Zhang, Xing

Article from CaltechAUTHORS

• Li, Chenghan and Zhang, Xing, el al. (2025) General Quantum Alchemical Free Energy Simulations via Hamiltonian Interpolation; Journal of Chemical Theory and Computation; Vol. 21; No. 13; 6644-6652; 10.1021/acs.jctc.5c00682
• Suman, Divya and Nigam, Jigyasa, el al. (2025) Exploring the Design Space of Machine Learning Models for Quantum Chemistry with a Fully Differentiable Framework; Journal of Chemical Theory and Computation; Vol. 21; No. 13; 6505-6516; 10.1021/acs.jctc.5c00522
• Liang, Yu Hsuan and Zhang, Xing, el al. (2025) Efficient Implementation of the Random Phase Approximation with Domain-Based Local Pair Natural Orbitals; Journal of Chemical Theory and Computation; Vol. 21; No. 6; 2918-2927; 10.1021/acs.jctc.4c01540
• Cui, Zhi-Hao and Yang, Junjie, el al. (2025) Ab initio quantum many-body description of superconducting trends in the cuprates; Nature Communications; Vol. 16; No. 1; 1845; PMCID PMC11845485; 10.1038/s41467-025-56883-x
• Zhang, Xing and Li, Chenghan, el al. (2024) Performant automatic differentiation of local coupled cluster theories: Response properties and ab initio molecular dynamics; The Journal of Chemical Physics; Vol. 161; No. 1; 014109; 10.1063/5.0212274
• Peng, Linqing and Zhang, Xing, el al. (2023) Fermionic Reduced Density Low-Rank Matrix Completion, Noise Filtering, and Measurement Reduction in Quantum Simulations; Journal of Chemical Theory and Computation; PMCID PMC10753808; 10.1021/acs.jctc.3c00851
• Di Felice, Rosa and Mayes, Maricris L., el al. (2023) A Perspective on Sustainable Computational Chemistry Software Development and Integration; Journal of Chemical Theory and Computation; Vol. 19; No. 20; 7056-7076; PMCID PMC10601486; 10.1021/acs.jctc.3c00419
• Li, Chenghan and Yang, Junjie, el al. (2023) Multi-site reaction dynamics through multi-fragment density matrix embedding; Journal of Chemical Physics; Vol. 158; No. 13; Art. No. 134105; 10.1063/5.0142961
• White, Alec F. and Li, Chenghan, el al. (2023) Quantum harmonic free energies for biomolecules and nanomaterials; Nature Computational Science; Vol. 3; No. 4; 328-333; 10.1038/s43588-023-00432-3
• Zhang, Xing and Chan, Garnet Kin-Lic (2022) Differentiable quantum chemistry with PʏSCF for molecules and materials at the mean-field level and beyond; Journal of Chemical Physics; Vol. 157; No. 20; Art. No. 204801; 10.1063/5.0118200
• Cui, Zhi-Hao and Zhai, Huanchen, el al. (2022) Systematic electronic structure in the cuprate parent state from quantum many-body simulations; Science; Vol. 377; No. 6611; 1192-1198; 10.1126/science.abm2295
• Zhang, Xing and Herbert, John (2021) Nonadiabatic dynamics with spin-flip vs linear-response time-dependent density functional theory: A case study for the protonated Schiff base C₅H₆NH₂⁺; Journal of Chemical Physics; Vol. 155; No. 12; 124111; 10.1063/5.0062757
• Epifanovsky, Evgeny and Gilbert, Andrew T. B., el al. (2021) Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package; Journal of Chemical Physics; Vol. 155; No. 8; Art. No. 084801; PMCID PMC9984241; 10.1063/5.0055522
• Sun, Qiming and Zhang, Xing, el al. (2020) Recent developments in the PySCF program package; Journal of Chemical Physics; Vol. 153; No. 2; Art. No. 024109; 10.1063/5.0006074
• Shao, Yihan and Gan, Zhengting, el al. (2015) Advances in molecular quantum chemistry contained in the Q-Chem 4 program package; Molecular Physics; Vol. 113; No. 2; 184-215; 10.1080/00268976.2014.952696