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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

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Extended Lagrangian Excited State Molecular Dynamics.

J A Bjorgaard¹, D Sheppard¹, S Tretiak¹

¹Computational Physics Division, ‡Theoretical Division, ¶Center for Integrated Nanotechnologies, and §Center for Nonlinear Studies, Los Alamos National Laboratory , Los Alamos, New Mexico 87545, United States.

Journal of Chemical Theory and Computation

|January 10, 2018

Summary

This summary is machine-generated.

A new extended Lagrangian framework for excited state molecular dynamics (XL-ESMD) improves energy stability and reduces computational costs. This method enhances simulations for various electronic structure theories, enabling efficient excited state dynamics.

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Area of Science:

Computational Chemistry
Theoretical Chemistry
Quantum Chemistry

Background:

Molecular dynamics simulations are crucial for studying chemical processes.
Simulating electronically excited states presents significant computational challenges.
Existing methods often require substantial computational resources and convergence difficulties.

Purpose of the Study:

To propose and implement an extended Lagrangian framework for excited state molecular dynamics (XL-ESMD).
To generalize existing extended Lagrangian methods for ground-state dynamics to excited states.
To enhance the efficiency and stability of excited state molecular dynamics simulations.

Main Methods:

Development of an extended Lagrangian framework based on time-dependent self-consistent field theory.
Implementation and evaluation using a time-dependent semiempirical model.
Generalization applicable to ab initio theory, including TD-HF, CIS, and TD-DFT.

Main Results:

Demonstrated enhanced energy stability in simulations.
Achieved significantly reduced computational cost for iterative solutions.
Enabled relaxed convergence criteria for ground and excited state optimizations.

Conclusions:

The XL-ESMD approach offers a numerically efficient method for excited state molecular dynamics.
This framework is expected to be broadly applicable across various quantum chemistry methods.
XL-ESMD facilitates more accessible and cost-effective excited state simulations.