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Extended Born-Oppenheimer molecular dynamics.

Anders M N Niklasson¹

¹Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.

Physical Review Letters

|June 4, 2008

Summary

A new Lagrangian approach enhances time-reversible Born-Oppenheimer molecular dynamics. This method improves accuracy and energy conservation in simulations by including extended electronic degrees of freedom.

Area of Science:

Computational Chemistry
Theoretical Physics
Materials Science

Background:

Born-Oppenheimer molecular dynamics (BOMD) is a standard method for simulating atomic nuclei.
Achieving accurate and energy-conserving simulations, especially with incomplete self-consistency, remains a challenge.
Existing BOMD formulations may struggle with stability and accuracy under certain computational constraints.

Purpose of the Study:

To propose a novel Lagrangian generalization of time-reversible Born-Oppenheimer molecular dynamics.
To enable the use of higher-order integration schemes for improved stability and energy conservation.
To enhance the accuracy of molecular dynamics simulations at a given computational cost.

Main Methods:

Developed a Lagrangian formulation that incorporates extended electronic degrees of freedom as auxiliary dynamical variables.

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Extended electronic degrees of freedom are treated as a harmonic oscillator around the adiabatic ground state propagation.

Applied higher-order symplectic or geometric integration schemes to the extended system.

Main Results:

The proposed formulation demonstrates improved accuracy by over an order of magnitude compared to previous methods.
The method maintains stability and energy conservation even with incomplete self-consistency convergence.
Computational cost remains comparable to existing formulations despite enhanced accuracy.

Conclusions:

The Lagrangian generalization offers a significant advancement for Born-Oppenheimer molecular dynamics.
This approach provides a more accurate and stable simulation framework for complex systems.
The inclusion of auxiliary electronic degrees of freedom is key to achieving these improvements.