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exercises:common:sgcp

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In this exercise, you will perform ab initio molecular dynamics using Second Generation Car-Parrinello (SGCP) molecular dynamics.

Please cite Phys. Rev. Lett. 98, 066401 , if you use this method.

Published work using SGCP method:

J. Phys. Chem. C 2018, 122, 42, 24068–24076

J. Phys. Chem. Lett. 2020, 11, 9, 3724–3730

*1.Introduction* Second Generation CPMD (2ndG CPMD) is a molecular dynamics method that combines the efficiency of Car-Parrinello MD (CPMD) with the accuracy of Born-Oppenheimer MD (BOMD). It avoids fully self-consistent field (SCF) optimizations at each time step while enabling larger integration steps and maintaining accuracy close to BOMD.

Goal: Retain the efficiency of CPMD while achieving BOMD-level accuracy.

- Efficiency: Large time steps ; No full SCF loops

- Accuracy: Forces nearly indistinguishable from BOMD

- Stability: Effective for systems with vanishing band gaps

- Error Control: Controlled deviation from BO surface using adaptive correction

Comparison with CPMD and BOMD

Feature CPMD BOMD SGCP
SCF at each step No Yes Partially (predictor-corrector)
Time step Small (~0.1 fs) Large (~1 fs) Large (~1–2 fs)
Conserved quantity preservation Excellent Reasonable Excellent
On Born-Oppenheimer surface Slightly above Yes Very close
Works for small-gap systems Poor Good Good
exercises/common/sgcp.1750300271.txt.gz · Last modified: by jglan