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Published in The Journal of Chemical Physics, 2015
We simulated small (<10 e) atoms and molecules in their ground states, treating the electrons and ions on the same footing, i.e. without invoking the Born-Oppenheimer approximation.
Recommended citation: Y. Yang, I. Kylänpää, N. M. Tubman, J. T. Krogel, S. Hammes-Schiffer, and D. M. Ceperley, "How large are nonadiabatic effects in atomic and diatomic systems?, " J. Chem. Phys. 143, 124308 (2015). https://aip.scitation.org/doi/10.1063/1.4931667
Interpolated Wave Functions for Nonadiabatic Simulations with the Fixed-Node Quantum Monte Carlo Method
Published in The Journal of Chemical Physics, 2016
We made better wavefunction for CH
Recommended citation: N. M. Tubman, Y. Yang, S. Hammes-Schiffer, and D. M. Ceperley, "Interpolated Wave Functions for Nonadiabatic Simulations with th e Fixed-Node Quantum Monte Carlo Method, " ACS Symp. Ser. 1234, Chap. 3, pp 47-61 (2016). https://aip.scitation.org/doi/10.1063/1.4931667
QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids
Published in Journal Physics: Condensed Matter, 2018
community code for quantum Monte Carlo methods
Recommended citation: J. Kim, et al. " QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids " J. Phys.: Condes. Matter 30, 195901 (2018). https://iopscience.iop.org/article/10.1088/1361-648X/aab9c3
Published in arXiv, 2019
We prove the leading-order scaling of the fundamental gap based on the asymptotic behavior of changes in the electronic structure factor S(k) in the long wavelength limit (k=0). We further directly calculate finite-size correction to leading and sub-leading orders using only S(k) at one system size.
Published in arXiv, 2019
We calculated the momentum distribution n(k) of BCC lithium using all-electron QMC in the grand-canonical ensemble. Kinetic sum rule from finite-size corrected n(k) agrees with thermodynamic limit to 0.1 mha/e. BFD solid - liquid difference agrees well with experiment, but the pseudopotential Compton profile is too narrow due to lack of orthogonalization with core states.
Class, University of Illinois Urbana Champaign, Physics Department, 1900