Periodic Local Coupled-Cluster Theory for Insulators and Metals HZ Ye, TC Berkelbach arXiv preprint arXiv:2407.11258, 2024 | | 2024 |
Performant automatic differentiation of local coupled cluster theories: Response properties and ab initio molecular dynamics X Zhang, C Li, HZ Ye, TC Berkelbach, GK Chan The Journal of Chemical Physics 161 (1), 2024 | 1 | 2024 |
Theory of acoustic polarons in the two-dimensional SSH model applied to the layered superatomic semiconductor Re6Se8Cl2 P Shih, TC Berkelbach The Journal of Chemical Physics 160 (20), 2024 | | 2024 |
Reaction Rate Theory for Electric Field Catalysis in Solution S Kundu, TC Berkelbach arXiv preprint arXiv:2404.01455, 2024 | | 2024 |
Optical properties of defects in solids via quantum embedding with good active space orbitals BTG Lau, B Busemeyer, TC Berkelbach The Journal of Physical Chemistry C 128 (7), 2959-2966, 2024 | 4 | 2024 |
Nonperturbative Simulation of Anharmonic Rattler Dynamics in Type-I Clathrates with Vibrational Dynamical Mean-Field Theory D Jasrasaria, TC Berkelbach arXiv preprint arXiv:2402.08087, 2024 | | 2024 |
Performance of periodic EOM-CCSD for bandgaps of inorganic semiconductors and insulators EA Vo, X Wang, TC Berkelbach The Journal of Chemical Physics 160 (4), 2024 | 1 | 2024 |
Adsorption and Vibrational Spectroscopy of CO on the Surface of MgO from Periodic Local Coupled-Cluster Theory HZ Ye, TC Berkelbach Faraday Discussions, 2024 | 2* | 2024 |
Ligand field design enables quantum manipulation of spins in Ni 2+ complexes MK Wojnar, K Kundu, A Kairalapova, X Wang, A Ozarowski, ... Chemical Science 15 (4), 1374-1383, 2024 | 3 | 2024 |
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 | 4 | 2023 |
Vibrational heat-bath configuration interaction with semistochastic perturbation theory using harmonic oscillator or VSCF modals HK Tran, TC Berkelbach The Journal of Chemical Physics 159 (19), 2023 | 2 | 2023 |
Can spin-component scaled MP2 achieve kJ/mol accuracy for cohesive energies of molecular crystals? YH Liang, HZ Ye, TC Berkelbach The Journal of Physical Chemistry Letters 14 (46), 10435-10441, 2023 | 1 | 2023 |
Interplay between Local Moment and Itinerant Magnetism in the Layered Metallic Antiferromagnet TaFe1.14Te3 SY Han, EJ Telford, AK Kundu, SJ Bintrim, S Turkel, RA Wiscons, ... Nano Letters 23 (22), 10449-10457, 2023 | 1 | 2023 |
Highly accurate electronic structure of metallic solids from coupled-cluster theory with nonperturbative triple excitations VA Neufeld, TC Berkelbach Physical Review Letters 131 (18), 186402, 2023 | 9 | 2023 |
Room-temperature wavelike exciton transport in a van der Waals superatomic semiconductor JA Tulyagankhodjaev, P Shih, J Yu, JC Russell, DG Chica, ME Reynoso, ... Science 382 (6669), 438-442, 2023 | 8 | 2023 |
Accurate quantum chemical reaction energies for lithium-mediated electrolyte decomposition and evaluation of density functional approximations S Debnath, VA Neufeld, LD Jacobson, B Rudshteyn, JL Weber, ... The Journal of Physical Chemistry A 127 (44), 9178-9184, 2023 | 4 | 2023 |
Ab initio surface chemistry with chemical accuracy HZ Ye, TC Berkelbach arXiv preprint arXiv:2309.14640, 2023 | 2 | 2023 |
Ab initio quantum many-body description of superconducting trends in the cuprates ZH Cui, J Yang, J Tölle, HZ Ye, H Zhai, R Kim, X Zhang, L Lin, ... arXiv preprint arXiv:2306.16561, 2023 | 4 | 2023 |
Mobile Trions in Electrically Tunable 2D Hybrid Perovskites JD Ziegler, Y Cho, S Terres, M Menahem, T Taniguchi, K Watanabe, ... Advanced Materials 35 (18), 2210221, 2023 | 1 | 2023 |
Understanding and eliminating spurious modes in variational Monte Carlo using collective variables H Zhang, RJ Webber, M Lindsey, TC Berkelbach, J Weare Physical Review Research 5 (2), 023101, 2023 | 5 | 2023 |