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Updated: Jul 1, 2025

A Method for Determination and Simulation of Permeability and Diffusion in a 3D Tissue Model in a Membrane Insert System for Multi-well Plates

A Method for Determination and Simulation of Permeability and Diffusion in a 3D Tissue Model in a Membrane Insert System for Multi-well Plates

Published on: February 23, 2018

Reducing the time-step errors in diffusion Monte Carlo.

Tyler A Anderson¹, Manolo C Per², C J Umrigar¹

¹Laboratory of Atomic and Solid State Physics, Cornell University, Ithaca, New York 14853, USA.

The Journal of Chemical Physics

|March 14, 2024

Summary

This summary is machine-generated.

We improved diffusion Monte Carlo calculations by modifying the projector reweighting factor. This reduces time-step errors in total energy and binding energies for weakly interacting systems.

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Area of Science:

Computational Chemistry
Quantum Monte Carlo Methods

Background:

Diffusion Monte Carlo (DMC) is a powerful quantum mechanical simulation method.
Time-step errors can affect the accuracy of DMC total energy calculations.
Size-consistency is crucial for accurately describing weakly interacting systems.

Purpose of the Study:

To reduce time-step errors in the total energy of systems calculated with DMC.
To develop a size-consistent reweighting scheme for DMC.
To improve the accuracy of binding energy calculations for weakly interacting systems.

Main Methods:

Modification of the reweighting factor in the DMC projector.
Development and implementation of an exactly size-consistent reweighting scheme.

Main Results:

Reduced time-step error in total energy calculations.
Achieved exact size-consistency in the reweighting scheme.
Demonstrated reduction in time-step error for binding energies of weakly interacting systems.

Conclusions:

The modified reweighting factor effectively reduces time-step errors in DMC.
The new reweighting scheme ensures accurate energy calculations for fragmented systems.
This work enhances the reliability of DMC for studying weakly bound molecular systems.