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Journal Articles

Molecular-orbital-based machine learning for open-shell and multi-reference systems with kernel addition Gaussian process regression

Lixue Cheng, Jiace Sun, J. Emiliano Deustua, Vignesh C. Bhethanabotla, Thomas F. Miller, III

J. Chem. Phys. 157, 154105 (2022)

https://doi.org/10.1063/5.0110886

Published: October 2022

View article titled, Molecular-orbital-based machine learning for open-shell and multi-reference systems with kernel addition Gaussian process regression

Includes: Supplementary data

Journal Articles

Molecular dipole moment learning via rotationally equivariant derivative kernels in molecular-orbital-based machine learning

Jiace Sun, Lixue Cheng, Thomas F. Miller, III

J. Chem. Phys. 157, 104109 (2022)

https://doi.org/10.1063/5.0101280

Published: September 2022

View article titled, Molecular dipole moment learning via rotationally equivariant derivative kernels in molecular-orbital-based machine learning

Includes: Supplementary data

Journal Articles

Equilibrium–nonequilibrium ring-polymer molecular dynamics for nonlinear spectroscopy

Tomislav Begušić, Xuecheng Tao, Geoffrey A. Blake, Thomas F. Miller, III

J. Chem. Phys. 156, 131102 (2022)

https://doi.org/10.1063/5.0087156

Published: April 2022

View article titled, Equilibrium–nonequilibrium ring-polymer molecular dynamics for nonlinear spectroscopy

Includes: Supplementary data

Journal Articles

OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy

Anders S. Christensen, Sai Krishna Sirumalla, Zhuoran Qiao, Michael B. O’Connor, Daniel G. A. Smith, Feizhi Ding, Peter J. Bygrave, Animashree Anandkumar, Matthew Welborn, Frederick R. Manby, Thomas F. Miller, III

J. Chem. Phys. 155, 204103 (2021)

https://doi.org/10.1063/5.0061990

Published: November 2021

View article titled, OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy

Includes: Supplementary data

Journal Articles

Analytical gradients for molecular-orbital-based machine learning

Sebastian J. R. Lee, Tamara Husch, Feizhi Ding, Thomas F. Miller, III

J. Chem. Phys. 154, 124120 (2021)

https://doi.org/10.1063/5.0040782

Published: March 2021

View article titled, Analytical gradients for molecular-orbital-based machine learning

Includes: Supplementary data

Journal Articles

Improved accuracy and transferability of molecular-orbital-based machine learning: Organics, transition-metal complexes, non-covalent interactions, and transition states

Tamara Husch, Jiace Sun, Lixue Cheng, Sebastian J. R. Lee, Thomas F. Miller, III

J. Chem. Phys. 154, 064108 (2021)

https://doi.org/10.1063/5.0032362

Published: February 2021

View article titled, Improved accuracy and transferability of molecular-orbital-based machine learning: Organics, transition-metal complexes, non-covalent interactions, and transition states

Includes: Supplementary data

Journal Articles

A generalized class of strongly stable and dimension-free T-RPMD integrators

Jorge L. Rosa-Raíces, Jiace Sun, Nawaf Bou-Rabee, Thomas F. Miller, III

J. Chem. Phys. 154, 024106 (2021)

https://doi.org/10.1063/5.0036954

Published: January 2021

View article titled, A generalized class of strongly stable and dimension-free T-RPMD integrators

Journal Articles

OrbNet: Deep learning for quantum chemistry using symmetry-adapted atomic-orbital features

Zhuoran Qiao, Matthew Welborn, Animashree Anandkumar, Frederick R. Manby, Thomas F. Miller, III

J. Chem. Phys. 153, 124111 (2020)

https://doi.org/10.1063/5.0021955

Published: September 2020

View article titled, OrbNet: Deep learning for quantum chemistry using symmetry-adapted atomic-orbital features

Includes: Supplementary data

Journal Articles

The Molpro quantum chemistry package

Hans-Joachim Werner, Peter J. Knowles, Frederick R. Manby, Joshua A. Black, Klaus Doll, Andreas Heßelmann, Daniel Kats, Andreas Köhn, Tatiana Korona, David A. Kreplin, Qianli Ma, Thomas F. Miller, III, Alexander Mitrushchenkov, Kirk A. Peterson, Iakov Polyak, Guntram Rauhut, Marat Sibaev

J. Chem. Phys. 152, 144107 (2020)

https://doi.org/10.1063/5.0005081

Published: April 2020

View article titled, The Molpro quantum chemistry package

Journal Articles

Microcanonical rates from ring-polymer molecular dynamics: Direct-shooting, stationary-phase, and maximum-entropy approaches

Xuecheng Tao, Philip Shushkov, Thomas F. Miller, III

J. Chem. Phys. 152, 124117 (2020)

https://doi.org/10.1063/1.5144307

Published: March 2020

View article titled, Microcanonical rates from ring-polymer molecular dynamics: Direct-shooting, stationary-phase, and maximum-entropy approaches

Journal Articles

Dimension-free path-integral molecular dynamics without preconditioning

Roman Korol, Jorge L. Rosa-Raíces, Nawaf Bou-Rabee, Thomas F. Miller, III

J. Chem. Phys. 152, 104102 (2020)

https://doi.org/10.1063/1.5134810

Published: March 2020

View article titled, Dimension-free path-integral molecular dynamics without preconditioning

Journal Articles

Path-accelerated stochastic molecular dynamics: Parallel-in-time integration using path integrals

Jorge L. Rosa-Raíces, Bin Zhang, Thomas F. Miller, III

J. Chem. Phys. 151, 164120 (2019)

https://doi.org/10.1063/1.5125455

Published: October 2019

View article titled, Path-accelerated stochastic molecular dynamics: Parallel-in-time integration using path integrals

Includes: Supplementary data

Journal Articles

Real-time density-matrix coupled-cluster approach for closed and open systems at finite temperature

Philip Shushkov, Thomas F. Miller, III

J. Chem. Phys. 151, 134107 (2019)

https://doi.org/10.1063/1.5121749

Published: October 2019

View article titled, Real-time density-matrix coupled-cluster approach for closed and open systems at finite temperature

Journal Articles

Cayley modification for strongly stable path-integral and ring-polymer molecular dynamics

Roman Korol, Nawaf Bou-Rabee, Thomas F. Miller, III

J. Chem. Phys. 151, 124103 (2019)

https://doi.org/10.1063/1.5120282

Published: September 2019

View article titled, Cayley modification for strongly stable path-integral and ring-polymer molecular dynamics

Journal Articles

Analytical gradients for projection-based wavefunction-in-DFT embedding

Sebastian J. R. Lee, Feizhi Ding, Frederick R. Manby, Thomas F. Miller, III

J. Chem. Phys. 151, 064112 (2019)

https://doi.org/10.1063/1.5109882

Published: August 2019

View article titled, Analytical gradients for projection-based wavefunction-in-DFT embedding

Includes: Supplementary data

Journal Articles

A universal density matrix functional from molecular orbital-based machine learning: Transferability across organic molecules

Lixue Cheng, Matthew Welborn, Anders S. Christensen, Thomas F. Miller, III

J. Chem. Phys. 150, 131103 (2019)

https://doi.org/10.1063/1.5088393

Published: April 2019

View article titled, A universal density matrix functional from molecular orbital-based machine learning: Transferability across organic molecules

Includes: Supplementary data

Journal Articles

Even-handed subsystem selection in projection-based embedding

Matthew Welborn, Frederick R. Manby, Thomas F. Miller, III

J. Chem. Phys. 149, 144101 (2018)

https://doi.org/10.1063/1.5050533

Published: October 2018

View article titled, Even-handed subsystem selection in projection-based embedding

Journal Articles

Path-integral isomorphic Hamiltonian for including nuclear quantum effects in non-adiabatic dynamics

Xuecheng Tao, Philip Shushkov, Thomas F. Miller, III

J. Chem. Phys. 148, 102327 (2018)

https://doi.org/10.1063/1.5005544

Published: December 2017

View article titled, Path-integral isomorphic Hamiltonian for including nuclear quantum effects in non-adiabatic dynamics

Journal Articles

Correcting density-driven errors in projection-based embedding

Robert C. R. Pennifold, Simon J. Bennie, Thomas F. Miller, III, Frederick R. Manby

J. Chem. Phys. 146, 084113 (2017)

https://doi.org/10.1063/1.4974929

Published: February 2017

View article titled, Correcting density-driven errors in projection-based embedding

Journal Articles

Non-equilibrium dynamics from RPMD and CMD

Ralph Welsch, Kai Song, Qiang Shi, Stuart C. Althorpe, Thomas F. Miller, III

J. Chem. Phys. 145, 204118 (2016)

https://doi.org/10.1063/1.4967958

Published: November 2016

View article titled, Non-equilibrium dynamics from RPMD and CMD

NARROW

Topics

Molecular-orbital-based machine learning for open-shell and multi-reference systems with kernel addition Gaussian process regression

Molecular dipole moment learning via rotationally equivariant derivative kernels in molecular-orbital-based machine learning

Equilibrium–nonequilibrium ring-polymer molecular dynamics for nonlinear spectroscopy

OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy

Analytical gradients for molecular-orbital-based machine learning

Improved accuracy and transferability of molecular-orbital-based machine learning: Organics, transition-metal complexes, non-covalent interactions, and transition states

A generalized class of strongly stable and dimension-free T-RPMD integrators

OrbNet: Deep learning for quantum chemistry using symmetry-adapted atomic-orbital features

The Molpro quantum chemistry package

Microcanonical rates from ring-polymer molecular dynamics: Direct-shooting, stationary-phase, and maximum-entropy approaches

Dimension-free path-integral molecular dynamics without preconditioning

Path-accelerated stochastic molecular dynamics: Parallel-in-time integration using path integrals

Real-time density-matrix coupled-cluster approach for closed and open systems at finite temperature

Cayley modification for strongly stable path-integral and ring-polymer molecular dynamics

Analytical gradients for projection-based wavefunction-in-DFT embedding

A universal density matrix functional from molecular orbital-based machine learning: Transferability across organic molecules

Even-handed subsystem selection in projection-based embedding

Path-integral isomorphic Hamiltonian for including nuclear quantum effects in non-adiabatic dynamics

Correcting density-driven errors in projection-based embedding

Non-equilibrium dynamics from RPMD and CMD

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