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The adaptive shift method in full configuration interaction quantum Monte Carlo: Development and applications.

Khaldoon Ghanem¹, Kai Guther¹, Ali Alavi¹

¹Max Planck Institute for Solid State Research, Heisenbergstr. 1, 70569 Stuttgart, Germany.

The Journal of Chemical Physics

|December 15, 2020

Summary

This summary is machine-generated.

We introduce an offset adaptive shift method to improve full configuration interaction quantum Monte Carlo calculations. This new approach accelerates convergence and resolves overshooting issues in strongly correlated systems.

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Area of Science:

Quantum Chemistry
Computational Physics

Background:

Initiator-Full Configuration Interaction (FCI) Quantum Monte Carlo is used for electronic structure calculations.
The adaptive shift method improves convergence but can overshoot the FCI energy in strongly correlated systems.

Purpose of the Study:

To address the overshooting problem of the adaptive shift method.
To further accelerate convergence to the FCI energy in quantum Monte Carlo simulations.

Main Methods:

Developed an offset adaptive shift method by adjusting the reference energy.
Applied the method to N2, ozone, and chromium dimer systems.

Main Results:

The offset adaptive shift method effectively solves the overshooting problem.
Demonstrated significantly faster convergence compared to the original adaptive shift and normal initiator methods.
Validated on challenging systems like chromium dimer with extensive electron and orbital correlation.

Conclusions:

The offset adaptive shift method offers a computationally efficient and accurate solution for FCI Quantum Monte Carlo.
This advancement provides substantial computational gains without additional overhead.
The method enhances the reliability and speed of quantum chemical calculations for complex molecules.