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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
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Electron nuclear dynamics with plane wave basis sets: complete theory and formalism
Erico S Teixeira1,2, Jorge A Morales1
1Department of Chemistry and Biochemistry, Texas Tech University, Lubbock 79409-1061, USA.
Theoretical Chemistry Accounts
|September 11, 2020
Summary
Electron nuclear dynamics (END) now uses plane waves (PWs) for accurate simulation of electron scattering. This new END/PW method enhances simulations of both periodic and molecular systems, including cancer therapy applications.
Area of Science:
- Quantum dynamics
- Computational chemistry
- Theoretical physics
Background:
- Electron nuclear dynamics (END) is an ab initio quantum dynamics method.
- Current END methods struggle with electron continuum scattering due to localized basis functions.
- Existing END versions include SLEND and END/Kohn-Sham DFT.
Purpose of the Study:
- To formulate a new END method using plane waves (PWs) for improved electron continuum simulation.
- To extend END to handle periodic systems and electron scattering processes accurately.
- To develop END/PW for simulating electron processes in both crystal and molecular systems.
Main Methods:
- Formulation of END with plane waves (END/PW).
- Extension of Thouless wave function and electron density to periodic systems.
- Derivation of energy gradients with respect to nuclear and electronic variables.
Main Results:
- END/PW can represent both bound and unbound electrons, overcoming limitations of localized basis sets.
- PWs enable fast algorithms for periodic systems and parametric independence.
- The END/PW formalism is derived for energy terms as functionals of electron density.
- END/PW shows potential for simulating electron scattering in periodic and aperiodic systems.
Conclusions:
- The new END/PW method accurately simulates electron scattering and capture processes.
- END/PW is applicable to both periodic (crystal) and aperiodic (molecular) systems.
- This method holds promise for applications in areas like proton cancer therapy research.
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