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Publications

2024

  • Exciting DeePMD: Learning excited-state energies, forces, and non-adiabatic couplings, L. Dupuy and N. T. Maitra, J. Chem. Phys. 161, 134103 (2024), arXiv version, journal version
  • Electronic Coherences in Molecules: The Projected Nuclear Quantum Momentum as a Hidden Agent, E. Villaseco Arribas and N. T. Maitra, accepted in Phys. Rev. Lett. (2024), arXiv version, journal version
  • Reformulation of Time-Dependent Density Functional Theory for Non-Perturbative Dynamics: The Rabi Oscillation Problem Resolved, D. B. Dar, A. Baranova, and N. T. Maitra, Phys. Rev. Lett. 133, 096401 (2024) (Editor’s Suggestion), arXiv version, journal version
  • Exact-factorization-based surface-hopping without velocity adjustment, L. Dupuy, A. Rikus, and N. T. Maitra, J. Phys. Chem. Lett. 15, 2643  (2024), arXiv version, journal version
  • Nonadiabatic dynamics with classical trajectories: The problem of an initial coherent superposition of electronic states., E. Villaseco Arribas, N. T. Maitra and F. Agostini J. Chem. Phys. 160, 054102 (2024), arXiv version, journal version

 

2023

  • Oscillator strengths and excited-state couplings for double excitations in time-dependent density functional theory, D. B. Dar, and N. T. Maitra, J. Chem. Phys. (Communication) 159, 211104 (2023), arXiv version, journal version
  • Significance of energy conservation in coupled-trajectory approaches to non-adiabatic dynamics, E. Villaseco Arribas, L. M. Ibele, D. Lauvergnat, N. T. Maitra, F. Agostini, J. Chem. Theory and Comput. 19, 7787 (2023), arXiv version, journal version
  • Different Flavors of Exact-Factorization-Based Mixed Quantum-Classical Methods, E. Villaseco Arribas, P. Vindel Zandbergen, S. Roy, and N. T. Maitra, Phys. Chem. Chem. Phys. 25, 26380(2023), arXiv version, journal version
  • Energy-Conserving Coupled-Trajectory Mixed Quantum-Classical Dynamics,  E. Villaseco Arribas and N. T. Maitra, J. Chem. Phys. (Communication) 158, 161105 (2023), local version, journal version
  • Non-Adiabatic Approximations in Time-Dependent Density Functional Theory: Progress and Prospects, L. Lacombe and N. T. Maitra, NPJ Comput. Mat. 9, 124 (2023), journal version, arXiv version
  • Curing the Divergence in Time-Dependent Density Functional Quadratic Response Theory, D. Dar, S. Roy, N. T. Maitra, J. Phys. Chem. Lett. 14, 3186 (2023), arXiv version, journal version

 

2022

  • Exact Factorization Adventures: A Promising Approach for Non-Bound States, E. Villaseco Arribas, F. Agostini, N. T. Maitra, Molecules (2022), 27(13), 4002, arXiv version, journal version
  • The Exact Exchange-Correlation Potential in Time-Dependent Density Functional Theory: Choreographing Electrons with Steps and Peaks, D. Dar, L. Lacombe, N. T. Maitra, Chemical Physics Reviews 3, 031307 (2022), journal version, arXiv version 
  • Exact-Factorization-Based Surface-Hopping for Multi-State Dynamics, P. Vindel Zandbergen, S. Matsika, N. T. Maitra, J. Phys. Chem. Lett. 13, 1785 (2022), arXiv version, journal version
  • Analysis of the Classical Trajectory Treatment of Photon Dynamics for Polaritonic Phenomena, B. Rosenzweig, N. M. Hoffmann, L. Lacombe, and N. T. Maitra, J. Chem. Phys. 156, 054101 (2022), arXiv version, journal version, supplementary material, movie-MTE, movie-tdpes
  • Double and Charge-Transfer Excitations in Time-Dependent Density Functional Theory, N. T. Maitra, Ann. Rev. Phys. Chem. 73, 117 (2022), journal version ,arxiv version

2021

2020

  • Developing New and Understanding Old Approximations in TDDFT, L. Lacombe and N. T. Maitra, Faraday Discussions 224, 382 (2020), journal version, arXiv version
  • Effect of Many Modes on Self-Polarization and Photochemical Suppression in Cavities, N. M. Hoffmann, L. Lacombe, A. Rubio, N. T. Maitra, J. Chem. Phys. 153, 104103 (2020), journal version, arXiv version
  • Embedding via the Exact Factorization Approach, L. Lacombe and N. T. Maitra, Phys. Rev. Lett. 124, 206401 (2020), journal version, arXiv version
  • Exact Potential Energy Surface for Molecules in Cavities, L. Lacombe, N. M. Hoffmann, and N. T. Maitra, Phys. Rev. Lett. 123, 083201 (2019), journal version, arXiv version

Earlier Publications

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