Development of range-corrected deep learning potentials for fast, accurate quantum mechanical/molecular mechanical simulations of chemical reactions in solution
We develop a new deep potential─ range correction (DPRc) machine learning potential for
combined quantum mechanical/molecular mechanical (QM/MM) simulations of chemical …
combined quantum mechanical/molecular mechanical (QM/MM) simulations of chemical …
Extended Lagrangian Born–Oppenheimer molecular dynamics: from density functional theory to charge relaxation models
AMN Niklasson - The European Physical Journal B, 2021 - Springer
We present a review of extended Lagrangian Born–Oppenheimer molecular dynamics and
its most recent development. The molecular dynamics framework is first derived for general …
its most recent development. The molecular dynamics framework is first derived for general …
Calculation of the detonation state of HN3 with quantum accuracy
CH Pham, RK Lindsey, LE Fried… - The Journal of Chemical …, 2020 - pubs.aip.org
HN 3 is a unique liquid energetic material that exhibits ultrafast detonation chemistry and a
transition to metallic states during detonation. We combine the Chebyshev interaction model …
transition to metallic states during detonation. We combine the Chebyshev interaction model …
ChIMES Carbon 2.0: A Transferable Machine-Learned Interatomic Model Harnessing Multifidelity Training Data
We present a new parameterization of the ChIMES physics informed machine-learned
interatomic model for simulating carbon under conditions ranging from 300 K and 0 GPa to …
interatomic model for simulating carbon under conditions ranging from 300 K and 0 GPa to …
Introductory Roadmap to Current Reactive Force-Field Methodologies
Classical molecular dynamics (MD) simulations have led to many discoveries for a wide
variety of reactive chemical systems. Conventional classical potentials are computationally …
variety of reactive chemical systems. Conventional classical potentials are computationally …