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Manolo Per

Has grant

Senior Research Scientist

CSIRO Data61
Country flagAustralia

Research Interests

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Recent Grants

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

-

UNITED STATES
View details

Harish Vallury

University of Melbourne

AUSTRALIA
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Harry Morris Quiney

Head of Physics

University of Melbourne

AUSTRALIA
View details