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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