Caltech
Verena A. Neufeld
Home  /  Publications

Publications

  • Neufeld, V.A., Berkelbach, T.C. (2023). Highly accurate electronic structure of metallic solids from coupled-cluster theory with nonperturbative triple excitations. In Press at Phys. Rev. Lett. [arxiv:2303.11270].
  • Debnath, S., Neufeld, V.A., Jacobson, L. D., Rudshteyn, B., Weber, J. L., Berkelbach, T. C., Friesner, R. A. (2023). Accurate quantum chemical reaction energies for lithium-mediated electrolyte decomposition and evaluation of density functional approximations. In Press at J. Phys. Chem. A [chemrxiv:10.26434/chemrxiv-2023-d4mq1-v2].
  • Neufeld, V.A., Ye, H.-Z., Berkelbach, T.C. (2022). Ground-state properties of metallic solids from ab initio coupled-cluster theory. J. Phys. Chem. Lett. 13 (32), 7497-7503 [arxiv:2204.01563].
  • Ichibha, T., Neufeld, V.A., Hongo, K., Maezono, R., Thom, A.J.W. (2022). Making the most of data: quantum Monte Carlo post-analysis revisited. Phys. Rev. E 105, 045313.
  • Neufeld, V.A. and Thom, A.J.W. (2020). Accelerating Convergence in Fock Space Quantum Monte Carlo Methods. J. Chem. Theory Comput. 16 (3), 1503-1510 [arXiv:1910.05210].
  • Hanke, F., Modrow, N., Akkermans, R.L.C., Korotkin, I., Mocanu, F.C., Neufeld, V.A., Veit, M. (2020). Multiscale electrolyte transport simulations for lithium ion batteries. J. Electrochem. Soc. 167 (1), 013522 [chemrxiv:10.26434/chemrxiv.8118377].
  • Spencer, J. S., Blunt, N. S., Choi, S., Etrych, J., Filip, M.-A., Foulkes, W. M. C., Franklin, R. S. T., Handley, W. J., Malone, F. D., Neufeld, V.A., Di Remigio, R., Rogers, T. W., Scott, C. J. C., Shepherd, J. J., Vigor, W. A., Weston, J., Xu, R., Thom, A. J. W. (2019). The HANDE-QMC project: open-source stochastic quantum chemistry from the ground state up. J. Chem. Theory Comput. 15 (3), 1728-1742 [arXiv:1811.11679].
  • Neufeld, V.A. and Thom, A.J.W. (2019). Exciting determinants in Quantum Monte Carlo: Loading the dice with fast, low memory weights. J. Chem. Theory Comput. 15 (1), 127-140 [arXiv:1808.05093].
  • Spencer, J.S., Neufeld, V.A., Vigor, W.A., Franklin, R.S.T. and Thom, A.J.W. (2018). Large scale parallelization in stochastic coupled cluster. J. Chem. Phys. 149 (20), 204103 [arXiv:1807.03749].
  • Neufeld, V.A. and Thom, A.J.W. (2017). A study of the dense uniform electron gas with high orders of coupled cluster. J. Chem. Phys. 147 (19), 194105 [arXiv:1706.09923].