Using Machine Learning to Greatly Accelerate Path Integral Ab Initio Molecular Dynamics

Using Constrained Density Functional Theory to Track Proton Transfers and to Sample Their Associated Free Energy Surface

(2021) Chenghan Li et al.   Journal of Chemical Theory and Computation

Minimal Experimental Bias on the Hydrogen Bond Greatly Improves Ab Initio Molecular Dynamics Simulations of Water

(2020) Paul B. Calio et al.   Journal of Chemical Theory and Computation

Nuclear Quantum Effects Largely Influence Molecular Dissociation and Proton Transfer in Liquid Water under an Electric Field

(2020) Giuseppe Cassone   Journal of Physical Chemistry Letters

Decoding the spectroscopic features and time scales of aqueous proton defects

(2018) Joseph A. Napoli et al.   JOURNAL OF CHEMICAL PHYSICS

Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics

(2018) Linfeng Zhang et al.   PHYSICAL REVIEW LETTERS

Nuclear quantum effects enter the mainstream

(2018) Thomas E. Markland et al.   Nature Reviews Chemistry

Accelerated path-integral simulations using ring-polymer interpolation

(2017) Samuel J. Buxton et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum Dynamics and Spectroscopy of Ab Initio Liquid Water: The Interplay of Nuclear and Electronic Quantum Effects

(2017) Ondrej Marsalek et al.   Journal of Physical Chemistry Letters

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges

(2016) Michele Ceriotti et al.   CHEMICAL REVIEWS

Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods

(2016) V. Kapil et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory

(2016) Ondrej Marsalek et al.   JOURNAL OF CHEMICAL PHYSICS

Accelerating Ab Initio Path Integral Simulations via Imaginary Multiple-Timestepping

(2016) Xiaolu Cheng et al.   Journal of Chemical Theory and Computation

How to remove the spurious resonances from ring polymer molecular dynamics

(2014) Mariana Rossi et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Multiple-timestep ab initio molecular dynamics with electron correlation

(2013) Ryan P. Steele   JOURNAL OF CHEMICAL PHYSICS

Benchmark Study of the SCC-DFTB Approach for a Biomolecular Proton Channel

(2013) Ruibin Liang et al.   Journal of Chemical Theory and Computation

Efficient First-Principles Calculation of the Quantum Kinetic Energy and Momentum Distribution of Nuclei

(2012) Michele Ceriotti et al.   PHYSICAL REVIEW LETTERS

DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)

(2011) Michael Gaus et al.   Journal of Chemical Theory and Computation

Application of the SCC-DFTB Method to Neutral and Protonated Water Clusters and Bulk Water

(2011) Puja Goyal et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

The Self-Consistent Charge Density Functional Tight Binding Method Applied to Liquid Water and the Hydrated Excess Proton: Benchmark Simulations

(2010) C. Mark Maupin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

An efficient ring polymer contraction scheme for imaginary time path integral simulations

(2008) Thomas E. Markland et al.   JOURNAL OF CHEMICAL PHYSICS