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Fermi Level Dynamics

Fermi Level Dynamics

The vacuum level denotes the energy threshold required for an electron to escape from a material surface. It is usually positioned above the conduction band of a semiconductor and acts as a benchmark for comparing electron energies within various materials.
Electron affinity in semiconductors refers to the energy gap between the minimum of its conduction band and the vacuum level and it is a critical parameter in determining how easily a semiconductor can accept additional electrons.
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Floquet Time-Dependent Configuration Interaction for Modeling Ultrafast Electron Dynamics.

Andrew S Durden¹, Benjamin G Levine¹

¹Department of Chemistry and Institute for Advanced Computational Science, Stony Brook University, Stony Brook, New York 11794, United States.

Journal of Chemical Theory and Computation

|January 24, 2022

Summary

We introduce Floquet time-dependent configuration interaction (TDCI), a GPU-accelerated method for simulating complex molecular dynamics. This approach accurately models light-matter interactions, including cavity polaritons and two-photon absorption, with excellent computational efficiency.

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Area of Science:

Computational Chemistry
Quantum Dynamics
Spectroscopy

Background:

Time-dependent electronic structure methods are crucial for simulating spectroscopic experiments.
Advances in time-dependent configuration interaction (TDCI) enable modeling of many-electron dynamics, especially with multireference effects.
Existing methods face challenges in accurately simulating interactions with intense laser fields.

Purpose of the Study:

To extend TDCI methods by incorporating light-dressed determinants, creating Floquet TDCI.
To develop a high-performance, GPU-accelerated implementation of Floquet TDCI based on complete active space configuration interaction (CASCI).
To demonstrate the capability of Floquet TDCI in simulating challenging spectroscopic phenomena and light-matter interactions.

Main Methods:

Development of the Floquet TDCI algorithm, expanding the electronic wave function in a basis of light-dressed determinants.
High-performance computing implementation utilizing graphics processing units (GPUs) for CASCI calculations.
Simulation of two-photon absorption dynamics and continuous wave coupling of molecules in a cavity.

Main Results:

Floquet TDCI accurately simulates dynamics under intense, ultrashort laser pulses, achieving precise results for two-photon absorption up to ~4 × 10^-4 J/cm².
The method successfully models the entanglement of light and multiple molecules in a cavity, forming cavity polaritons.
Exceptional computational performance was achieved, with a large-scale simulation completed rapidly on a single GPU, demonstrating linear scaling with photon states.

Conclusions:

Floquet TDCI is a powerful and efficient method for simulating spectroscopic experiments and complex light-matter interactions.
The energy-conserving nature of Floquet TDCI makes it suitable for driving nonadiabatic molecular dynamics simulations.
This GPU-accelerated approach offers significant advantages for studying quantum dynamics in chemistry and physics.