# Isotope effects in liquid water via deep potential molecular dynamics

@article{Ko2019IsotopeEI, title={Isotope effects in liquid water via deep potential molecular dynamics}, author={Hsin-Yu Ko and Linfeng Zhang and Biswajit Santra and Han Wang and Weinan E and Robert A. DiStasio Jr. and Roberto Car}, journal={Molecular Physics}, year={2019}, volume={117}, pages={3269 - 3281} }

A comprehensive microscopic understanding of ambient liquid water is a major challenge for ab initio simulations as it simultaneously requires an accurate quantum mechanical description of the underlying potential energy surface (PES) as well as extensive sampling of configuration space. Due to the presence of light atoms (e.g. or ), nuclear quantum fluctuations lead to observable changes in the structural properties of liquid water (e.g. isotope effects), and therefore provide yet another…

## 39 Citations

### Modeling Liquid Water by Climbing up Jacob's Ladder in Density Functional Theory Facilitated by Using Deep Neural Network Potentials.

- PhysicsThe journal of physical chemistry. B
- 2021

This work builds a more accurate model on the fourth rung of Jacob's ladder with the hybrid functional, SCAN0, to model the properties of water and applies the GW approximation within many-body perturbation theory to calculate the quasiparticle density of states and bandgap of water.

### Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics I: Theory, Algorithm, and Performance.

- Computer ScienceJournal of chemical theory and computation
- 2020

This work describes a linear-scaling approach that utilizes a local representation of the occupied orbitals to exploit the sparsity in the real-space evaluation of the quantum mechanical exchange interaction in finite-gap systems and provides a comprehensive description of the exx algorithm implemented in the open-source Quantum ESPRESSO program.

### Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: from Force Fields to Machine Learning Potentials

- Physics
- 2022

We report the implementation of a multi-CPU and multi-GPU massively parallel platform dedi-cated to the explicit inclusion of nuclear quantum eﬀects (NQEs) in the Tinker-HP molecular dynamics (MD)…

### Pushing the Limit of Molecular Dynamics with Ab Initio Accuracy to 100 Million Atoms with Machine Learning

- Computer ScienceSC20: International Conference for High Performance Computing, Networking, Storage and Analysis
- 2020

A machine learningbased simulation protocol (Deep Potential Molecular Dynamics), while retaining ab initio accuracy, can simulate more than 1 nanosecond-long trajectory of over 100 million atoms per day, using a highly optimized code (GPU DeePMD-kit) on the Summit supercomputer.

### DeePKS+ABACUS as a Bridge between Expensive Quantum Mechanical Models and Machine Learning Potentials

- Computer ScienceThe journal of physical chemistry. A
- 2022

This work demonstrates that the issue of generating a sufficient amount of data for training an ML potential can be largely alleviated with Deep Kohn-Sham (DeePKS), an ML-based DFT model, which employs a computationally efficient neural network-based functional model to construct a correction term added upon a cheap DFT models.

### 86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy

- Computer ScienceComput. Phys. Commun.
- 2021

### Phase Diagram of a Deep Potential Water Model.

- ChemistryPhysical review letters
- 2021

A model that reproduces accurately the potential energy surface of the SCAN approximation of density functional theory for water, from low temperature and pressure to about 2400 K and 50 GPa, excluding the vapor stability region is constructed.

### Isotope effects in x-ray absorption spectra of liquid water

- Physics
- 2020

The isotope effects in x-ray absorption spectra of liquid water are studied by a many-body approach within electron-hole excitation theory. The molecular structures of both light and heavy water are…

### Using metadynamics to build neural network potentials for reactive events: the case of urea decomposition in water

- Chemistry
- 2020

### Importance of nuclear quantum effects on the hydration of chloride ion

- Chemistry, PhysicsPhysical Review Materials
- 2021

Path-integral ab initio molecular dynamics (PI-AIMD) calculations have been employed to probe the nature of chloride ion solvation in aqueous solution. Nuclear quantum effects (NQEs) are shown to…

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