129 citations
- Atlanta University CenterUS5 papers
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- École Polytechnique Fédérale de LausanneCH1 paper
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- Technicolor (United States)US1 paper
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7 papers · 1 filter
Extending the atomic decomposition and many-body representation, a chemistry-motivated monomer-centered approach for machine learning potentials
Qi Yu, Ruitao Ma, Chen Qu +6
Most widely used machine learned (ML) potentials for condensed phase applications rely on many-body permutationally invariant polynomial (PIP) or atom-centered neural networks (NN)…
Polaritonic control of blackbody infrared radiative dissociation
Enes Suyabatmaz, Gustavo J. R. Aroeira, Raphael F. Ribeiro
Vibrational strong light-matter coupling offers a promising approach for controlling chemical reactivity with infrared microcavities. While recent research has examined potential m…
Tell machine learning potentials what they are needed for: Simulation-oriented training exemplified for glycine
Fuchun Ge, Ran Wang, Chen Qu +6
Machine learning potentials (MLPs) are widely applied as an efficient alternative way to represent potential energy surfaces (PES) in many chemical simulations. The MLPs are often…
A CCSD(T)-based permutationally invariant polynomial 4-body potential for water
Apurba Nandi, Chen Qu, Paul L. Houston +2
We report a permutationally invariant polynomial (PIP) potential energy surface for the water 4-body interaction. This 12-atom PES is a fit to 2119, symmetry-unique, CCSD(T)-F12a/h…
On the Consistency of Approximate Quantum Dynamics Simulation Methods for Vibrational Spectra in the Condensed Phase
Mariana Rossi, Hanchao Liu, Francesco Paesani +2
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of…
A driven similarity renormalization group approach to quantum many-body problems
Francesco A. Evangelista
Applications of the similarity renormalization group (SRG) approach [F. Wegner, Ann. Phys. 506, 77 (1994), S. D. Głazek and K. G. Wilson, Phys. Rev. D 49, 4214 (1994)] to the formu…