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Manolo Per
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Senior Research Scientist
Research Interests
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Grant: Close
Quantum Mechanical Solvation Energies for Modelling Site-dependent pKa in Molecular Systems
Open Date: 2014-01-01
Close Date: 2017-01-01
Grant: Close
Quantum Monte Carlo
Open Date:
Close Date:
Articles (4)
Year:
2026
Year:
2026
Year:
2025
We modify the reweighting factor of the projector used in diffusion Monte Carlo to reduce the time-step error of the total energy. Furthermore, we present a reweighting scheme that has the desirable feature that it is exactly size-consistent, i.e., the energy of a system containing widely separated fragments is the same as the sum of the energies of the individual fragments. The practical utility of the latter improvement is that it reduces the time-step error of the binding energies of some weakly interacting systems.
Year:
2024
Collaborators (3)
C. J. Umrigar
-
Harish Vallury
University of Melbourne
Harry Morris Quiney
Head of Physics
University of Melbourne
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