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All-electronic Nanosecond-resolved Scanning Tunneling Microscopy: Facilitating the Investigation of Single Dopant Charge Dynamics

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The multi-configuration electron-nuclear dynamics method applied to LiH.

Inga S Ulusoy¹, Mathias Nest

¹Technische Universität München, Theoretische Chemie, Lichtenbergstr. 4, 85747 Garching, Germany. inga.ulusoy@mytum.de

The Journal of Chemical Physics

|February 11, 2012

Summary

The multi-configuration electron-nuclear dynamics (MCEND) method offers a novel quantum approach to molecular processes. This study presents initial MCEND calculations for the LiH molecule, detailing its computational aspects.

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Area of Science:

Quantum Chemistry
Computational Chemistry
Molecular Dynamics

Background:

Nonadiabatic quantum dynamics are crucial for understanding molecular processes.
Existing methods often require complex potential energy surfaces and coupling functions.

Purpose of the Study:

To introduce and demonstrate the multi-configuration electron-nuclear dynamics (MCEND) method.
To present the first application of MCEND to the LiH molecule.
To discuss the computational and numerical implementation of MCEND.

Main Methods:

MCEND combines the multi-configuration time-dependent Hartree (MCTDH) for nuclei and MCTDHF for electrons.
Simultaneously describes nuclear and electronic wave packets quantum dynamically.
Avoids the explicit calculation of potential energy surfaces and diabatic coupling functions.

Main Results:

Exemplary MCEND calculations were successfully performed for the LiH molecule.
The study details the computational and numerical aspects of the MCEND implementation.
Demonstrates the feasibility of the MCEND approach for molecular dynamics.

Conclusions:

The MCEND method provides a viable nonadiabatic quantum dynamics approach.
The implementation allows for simultaneous quantum dynamical description of electron and nuclear wave packets.
MCEND offers a computationally efficient alternative by bypassing the need for potential energy surfaces.