Ab initio theory and modeling of water

Abstract

Water is of the utmost importance for life and technology. However, a genuinely predictive ab initio model of water has eluded scientists. We demonstrate that a fully ab initio approach, relying on the strongly constrained and appropriately normed (SCAN) density functional, provides such a description of water. SCAN accurately describes the balance among covalent bonds, hydrogen bonds, and van der Waals interactions that dictates the structure and dynamics of liquid water. Notably, SCAN captures the density difference between water and ice I{\it h} at ambient conditions, as well as many important structural, electronic, and dynamic properties of liquid water. These successful predictions of the versatile SCAN functional open the gates to study complex processes in aqueous phase chemistry and the interactions of water with other materials in an efficient, accurate, and predictive, ab initio manner.

References in corpus (6)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Nuclear quantum effects in water
• The Individual and Collective Effects of Exact Exchange and Dispersion Interactions on the Ab Initio Structure of Liquid Water
• Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions
• Dissecting Hydrophobic Hydration and Association
• Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets

Cited by in corpus (66)

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• High-Throughput Condensed-Phase Hybrid Density Functional Theory for Large-Scale Finite-Gap Systems: The SeA Approach
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• Enhancing the formation of ionic defects to study the ice Ih/XI transition with molecular dynamics simulations
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• Machine learning potentials for complex aqueous systems made simple
• Size and Quality of Quantum Mechanical Data Sets for Training Neural Network Force Fields for Liquid Water
• Response Theory for Static and Dynamic Solvation of Ionic and Dipolar Solutes in Water
• Isotope effects in x-ray absorption spectra of liquid water
• Aqueous Solution Chemistry In Silico and the Role of Data Driven Approaches
• Understanding the wetting of transition metal dichalcogenides from an ab initio perspective
• Accurate Electron-phonon Interactions from Advanced Density Functional Theory
• Scaling Molecular Dynamics with ab initio Accuracy to 149 Nanoseconds per Day
• Melting curves of ice polymorphs in the vicinity of the liquid-liquid critical point
• Exploring the Impact of Ions on Oxygen K-Edge X-ray Absorption Spectroscopy in NaCl Solution using the GW-Bethe-Salpeter-Equation Approach
• Pressure-Induced Structural and Dielectric Changes in Liquid Water at Room Temperature
• Dynamical Heterogeneity in Supercooled Water and its Spectroscopic Fingerprints
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