220 citations
- Emory UniversityUS30 papers
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30 papers
Symmetry Dilemmas in Quantum Computing for Chemistry: A Comprehensive Analysis
Ilias Magoulas, Muhan Zhang, Francesco A. Evangelista
Symmetry adaptation, universality, and gate efficiency are central but often competing requirements in quantum algorithms for electronic structure and many-body physics. For exampl…
Equation-of-motion internally contracted multireference unitary coupled-cluster theory
Shuhang Li, Zijun Zhao, Francesco A. Evangelista
The accurate computation of excited states remains a challenge in electronic structure theory, especially for systems with a ground state that requires a multireference treatment.…
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…
-Machine Learning to Elevate DFT-based Potentials and a Force Field to the CCSD(T) Level Illustrated for Ethanol
Apurba Nandi, Priyanka Pandey, Paul L. Houston +5
Progress in machine learning has facilitated the development of potentials that offer both the accuracy of first-principles techniques and vast increases in the speed of evaluation…
Towards accurate spin-orbit splittings from relativistic multireference electronic structure theory
Zijun Zhao, Francesco A. Evangelista
Most nonrelativistic electron correlation methods can be adapted to account for relativistic effects, as long as the relativistic molecular spinor integrals are available, from eit…