Publications

  1. J. J. Foley IV, J. McTague, A. E. DePrince, Ab initio Methods for Polariton Chemistry, Chem. Phys. Rev. 4, 041301 (2023), [paper]
  2. S. Banerjee, T. Zhang, K. G. Dyall, X. Li, Relativistic Resolution-of-the-Identity with Cholesky Integral Decomposition, J. Chem. Phys., 159, 114119 (2023), [paper]
  3. B. Peng, Y. Su, D. Claudino, K. Kowalski, G. H. Low, M. Roetteler, Quantum Simulation of Boson-Related Hamiltonians: Techniques, Effective Hamiltonian Construction, and Error Analysis (2023), [paper] (accepted)
  4. N. Vu, D. Mejia-Rodriguez, N. P. Bauman, A. Panyala, E. Mutlu, N. Govind, J. J. Foley IV, Cavity Quantum Electrodynamics Complete Active Space Configuration Interaction Theory, J. Chem. Theory. Comput, 20, 1214-1227 (2024) [paper]
  5. T. Zhang, S. Banerjee, L. N. Koulias, E. F. Valeev, A. E. DePrince, X. Li, Dirac-Coulomb-Breit Molecular Mean-Field Exact-Two-Component Relativistic Equation-of-Motion Coupled-Cluster Theory, J. Phys. Chem. A, 2024, 128, 3408-3418 (2024) [paper]
  6. R. R. Manderna, N. Vu, J. J. Foley IV, Comparing Parameterized and Self-Consistent Approaches to Ab initio CQED for Molecular Polaritonic Systems, J. Chem. Phys. 161, 174105 (2024) [paper]
  7. H. Pathak, A. Panyala, N.P. Bauman, D. Mejia-Rodriguez, N. Govind, K. Kowalski, Quantum Electrodynamics Coupled-Cluster Theory: Exploring Photon-Induced Electron Correlations, 2024 [paper]
  8. D. Mejia-Rodriguez, N. Vu, J. J. Foley IV, N. Govind, Real-Time Time-Dependent Cavity Quantum Electrodynamics in Gaussian Basis (in preparation)
  9. D. Mejia-Rodriguez, N. Govind, A Meta-Generalized Gradient Approximation Exchange-Correlation Functional for Strongly Coupled Light-Matter Systems (in preparation)
  10. M. Matoušek, N. Vu, N. Govind, J. J. Foley IV, L. Veis, Polaritonic Chemistry Using the Density Matrix Renormalization Group Method, J. Chem. Theory Comput, 20, 9424−9434 (2024)[paper]
  11. E.J. Bylaska, A. Panyala, B. Peng, D. Mejia-Rodriguez, N. Govind, K. Kowalski, et al. Electronic Structure Simulations in Cloud Computing Environment, J. Chem. Phys. 161, 150902, 2024 [paper]
  12. R. R. Manderna, P. Roden, L. Tolley, N. Vu, J. J. Foley IV, Computational Modeling of Polariton Chemistry, American Chemical Society (2025) [paper]