(16) N. Teke, A. Melekamburath, B. Gaudel, E. F. Valeev, submitted
"Best" iterative coupled-cluster triples model: More evidence for 3CC
(15) S. Liang, L. Zhu, X. Liu, C. Yang, and X. Li, submitted
Artificial-intelligence-driven shot reduction in quantum measurement
(14) A. Asadchev and E. F. Valeev, J. Chem. Phys. 160, 244109 (2024).
3-center and 4-center 2-particle Gaussian AO integrals on modern accelerated processors
(13) H. Hu, S. Upadhyay, L. Lu, A. J. Jenkins, T. Zhang, S. Knecht, and X. Li, Chem. Phys. Rev. accepted.
Distributed active space framework for relativistic and non-relativistic multiconfiguration calculations: Scaling from \(10^{9}\) on a laptop to \(10^{12}\) determinants on a supercomputer
(12) S. H. Yuwono, R. R. Li, T. Zhang, K. A. Surjuse, E. F. Valeev, X. Li, and A. E. DePrince III, J. Phys. Chem. A 128, 6521-6539 (2024).
Relativistic coupled cluster with completely renormalized and perturbative triples corrections
(11) T. Zhang, S. Banerjee, L. N. Koulias, E. F. Valeev, A. E. DePrince III, and X. Li, J. Phys. Chem. A 128, 3408-3418 (2024).
Dirac-Coulomb-Breit molecular mean-field exact-two-component relativistic equation-of-motion coupled-cluster
(10) L. Zhu, S. Liang, C. Yang, and X. Li, J. Chem. Theory Comput. 20, 2390-2403 (2024).
Optimizing Shot Assignment in Variational Quantum Eigensolver Measurement
(9) A. Asadchev and E. F. Valeev, J. Phys. Chem. A 127, 10889-10895 (2023).
High-performance evaluation of high angular momentum 4-center Gaussian integrals on modern accelerated processors
(8) D. B. Williams-Young, S. H. Yuwono, A. E. DePrince III, and C. Yang, J. Chem. Theory Comput. 19 9177-9186 (2023).
Approximate exponential integrators for time-dependent equation-of-motion coupled-cluster theory
(7) S. H. Yuwono and A. E. DePrince III, J. Chem. Phys. 159, 054113 (2023).
N-representability violations in truncated equation-of-motion coupled-cluster methods
(6) S. H. Yuwono, B. C. Cooper, T. Zhang, X. Li, and A. E. DePrince III, J. Chem. Phys. 159, 044113 (2023).
Time-dependent equation-of-motion coupled-cluster simulations with a defective Hamiltonian
(5) G. M. Jones, R. R. Li, A. E. DePrince III, and K. Vogiatzis, J. Phys. Chem. Lett. 14, 6377-6385 (2023).
Data-driven refinement of electronic energies from two-electron reduced-density-matrix theory
(4) K. Pierce and E. F. Valeev, J. Chem. Theory Comput. 19, 71-81 (2023).
Efficient construction of canonical polyadic approximations of tensor networks
(3) C. L. Cortes, A. E. DePrince III, and S. K. Gray, Phys. Rev. A 106, 042409 (2022).
Fast-forwarding quantum simulation with real-time quantum Krylov subspace algorithms
(2) A. W. Mills, J. J. Goings, D. Beck, C. Yang, and X. Li, J. Chem. Inf. Model. 62, 3169-2179 (2022).
Exploring potential energy surfaces using reinforcement machine learning
(1) J. J. Goings, H. Hu, C. Yang, and X. Li, J. Chem. Theory Comput. 17, 5482-5491 (2021).
Reinforcement learning configuration interaction
