109 citations · 334 across the 14 of their papers we have counts for
15 papers
Compressing physical properties of atomic species for improving predictive chemistry
John E. Herr, Kevin Koh, Kun Yao +1
The answers to many unsolved problems lie in the intractable chemical space of molecules and materials. Machine learning techniques are rapidly growing in popularity as a way to co…
Metadynamics for Training Neural Network Model Chemistries: a Competitive Assessment
John E. Herr, Kun Yao, Ryker McIntyre +2
Neural network (NN) model chemistries (MCs) promise to facilitate the accurate exploration of chemical space and simulation of large reactive systems. One important path to improvi…
The TensorMol-0.1 Model Chemistry: a Neural Network Augmented with Long-Range Physics
Kun Yao, John E. Herr, David W. Toth +2
Traditional force-fields cannot model chemical reactivity, and suffer from low generality without re-fitting. Neural network potentials promise to address these problems, offering…
Orbital optimization in the perfect pairing hierarchy. Applications to full-valence calculations on linear polyacenes
Susi Lehtola, John Parkhill, Martin Head-Gordon
We describe the implementation of orbital optimization for the models in the perfect pairing hierarchy [Lehtola et al, J. Chem. Phys. 145, 134110 (2016)]. Orbital optimization, whi…
Bond Energies from a Diatomics-in-Molecules Neural Network
Kun Yao, John Herr, Seth Brown +1
Neural networks are being used to make new types of empirical chemical models as inexpensive as force fields, but with accuracy close to the ab-initio methods used to build them. B…
The Many-Body Expansion Combined with Neural Networks
Kun Yao, John E. Herr, John Parkhill
Fragmentation methods such as the many-body expansion (MBE) are a common strategy to model large systems by partitioning energies into a hierarchy of decreasingly significant contr…
Cost-effective description of strong correlation: efficient implementations of the perfect quadruples and perfect hextuples models
Susi Lehtola, John Parkhill, Martin Head-Gordon
Novel implementations based on dense tensor storage are presented for the singlet-reference perfect quadruples (PQ) [Parkhill, Lawler, and Head-Gordon, J. Chem. Phys. 130, 084101 (…
The Kinetic Energy of Hydrocarbons as a Function of Electron Density and Convolutional Neural Networks
Kun Yao, John Parkhill
We demonstrate a convolutional neural network trained to reproduce the Kohn-Sham kinetic energy of hydrocarbons from electron density. The output of the network is used as a non-lo…
Relaxation Between Bright Optical Wannier Excitons in Perovskite Solar Absorber CHNHPbI
Ravindra Nanguneri, John Parkhill
We study the light-absorbing states of the mixed-halide perovskite CHNHPbICl and tri-iodide perovskite CHNHPbI with density functional and many-body…
How Electronic Dynamics with Pauli Exclusion Produces Fermi-Dirac Statistics
Triet Nguyen, Ravindra Nanguneri, John Parkhill
It is important that any dynamics method approaches the correct population distribution at long times. In this paper, we derive a one-body reduced density matrix dynamics for elect…
More accurate and efficient bath spectral densities from super-resolution
Thomas Markovich, Samuel M. Blau, John Parkhill +4
Quantum transport and other phenomena are typically modeled by coupling the system of interest to an environment, or bath, held at thermal equilibrium. Realistic bath models are at…
Force-Field Functor Theory: Classical Force-Fields which Reproduce Equilibrium Quantum Distributions
Ryan Babbush, John Parkhill, Alán Aspuru-Guzik
Feynman and Hibbs were the first to variationally determine an effective potential whose associated classical canonical ensemble approximates the exact quantum partition function.…
Feynman's clock, a new variational principle, and parallel-in-time quantum dynamics
Jarrod R. McClean, John A. Parkhill, Alán Aspuru-Guzik
We introduce a new discrete-time variational principle inspired by the quantum clock originally proposed by Feynman, and use it to write down quantum evolution as a ground state ei…
A correlated-polaron electronic propagator: open electronic dynamics beyond the Born-Oppenheimer approximation
John A. Parkhill, Thomas Markovich, David G. Tempel +1
In this work we develop a theory of correlated many-electron dynamics dressed by the presence of a finite-temperature harmonic bath. The theory is based on the ab-initio Hamiltonia…
Exciton coherence lifetimes from electronic structure
John Parkhill, David Tempel, Alan Aspuru-Guzik
We model the coherent energy transfer of an electronic excitation within covalently linked aromatic homodimers from first-principles, to answer whether the usual models of the bath…