| Taming the sign problem in auxiliary-field quantum Monte Carlo using accurate wave functions A Mahajan, S Sharma Journal of Chemical Theory and Computation 17 (8), 4786-4798, 2021 | 38 | 2021 |
| Selected configuration interaction wave functions in phaseless auxiliary field quantum Monte Carlo A Mahajan, J Lee, S Sharma The Journal of Chemical Physics 156 (17), 2022 | 32 | 2022 |
| Microscopic theory of multimode polariton dispersion in multilayered materials A Mandal, D Xu, A Mahajan, J Lee, M Delor, DR Reichman Nano Letters 23 (9), 4082-4089, 2023 | 30 | 2023 |
| Efficient multireference perturbation theory without high-order reduced density matrices NS Blunt, A Mahajan, S Sharma The Journal of Chemical Physics 153 (16), 2020 | 27 | 2020 |
| Multireference configuration interaction and perturbation theory without reduced density matrices A Mahajan, NS Blunt, I Sabzevari, S Sharma The Journal of Chemical Physics 151 (21), 2019 | 25 | 2019 |
| Symmetry-projected Jastrow mean-field wave function in variational Monte Carlo A Mahajan, S Sharma The Journal of Physical Chemistry A 123 (17), 3911-3921, 2019 | 24 | 2019 |
| Efficient local energy evaluation for multi-Slater wave functions in orbital space quantum Monte Carlo A Mahajan, S Sharma The Journal of Chemical Physics 153 (19), 2020 | 21 | 2020 |
| An accelerated linear method for optimizing non-linear wavefunctions in variational Monte Carlo I Sabzevari, A Mahajan, S Sharma The Journal of chemical physics 152 (2), 2020 | 21 | 2020 |
| ipie: A Python-Based Auxiliary-Field Quantum Monte Carlo Program with Flexibility and Efficiency on CPUs and GPUs FD Malone, A Mahajan, JS Spencer, J Lee Journal of Chemical Theory and Computation 19 (1), 109-121, 2022 | 19 | 2022 |
| Response properties in phaseless auxiliary field quantum Monte Carlo A Mahajan, JS Kurian, J Lee, DR Reichman, S Sharma The Journal of Chemical Physics 159 (18), 2023 | 9 | 2023 |
| Unbiasing fermionic auxiliary-field quantum Monte Carlo with matrix product state trial wavefunctions T Jiang, B O'Gorman, A Mahajan, J Lee Physical Review Research 7 (1), 013038, 2025 | 8 | 2025 |
| Toward linear scaling auxiliary-field quantum monte carlo with local natural orbitals JS Kurian, HZ Ye, A Mahajan, TC Berkelbach, S Sharma Journal of Chemical Theory and Computation 20 (1), 134-142, 2023 | 6 | 2023 |
| Scalable Ab Initio Electronic Structure Methods with Near Chemical Accuracy for Main Group Chemistry Y Wei, S Debnath, JL Weber, A Mahajan, DR Reichman, RA Friesner The Journal of Physical Chemistry A 128 (28), 5796-5807, 2024 | 5 | 2024 |
| Improved modularity and new features in ipie: Toward even larger AFQMC calculations on CPUs and GPUs at zero and finite temperatures T Jiang, MKA Baumgarten, PF Loos, A Mahajan, A Scemama, SF Ung, ... The Journal of Chemical Physics 161 (16), 2024 | 4 | 2024 |
| Beyond CCSD (T) accuracy at lower scaling with auxiliary field quantum Monte Carlo A Mahajan, JH Thorpe, JS Kurian, DR Reichman, DA Matthews, ... Journal of Chemical Theory and Computation, 2024 | 3 | 2024 |
| Structure and dynamics of electron-phonon coupled systems using neural quantum states A Mahajan, PJ Robinson, J Lee, DR Reichman arXiv preprint arXiv:2405.08701, 2024 | 3 | 2024 |
| Benchmarking the exponential ansatz for the Holstein model J Yang, ZH Cui, A Mahajan, H Zhai, DR Reichman, GK Chan The Journal of Chemical Physics 161 (10), 2024 | 1 | 2024 |
| Ab initio polaron wave functions PJ Robinson, J Lee, A Mahajan, DR Reichman Physical Review B 111 (5), 054304, 2025 | | 2025 |
| Stochastic Electronic Structure Theory A Mahajan University of Colorado at Boulder, 2022 | | 2022 |
