Journal ArticleDOI
Proton ordering in cubic ice and hexagonal ice; a potential new ice phase—XIc
Zamaan Raza,Dario Alfè,Christoph G. Salzmann,Jiří Klimeš,Jiří Klimeš,Angelos Michaelides,Angelos Michaelides,Ben Slater +7 more
TLDR
It is found that the most stable arrangement of water molecules in cubic ice is isoenergetic with that of the proton ordered form of hexagonal ice (known as ice XI), indicating a potential new polytype of ice XI as XIc and a possible route for preparing ice XIc.Abstract:
Ordinary water ice forms under ambient conditions and has two polytypes, hexagonal ice (Ih) and cubic ice (Ic). From a careful comparison of proton ordering arrangements in Ih and Ic using periodic density functional theory (DFT) and diffusion Monte Carlo (DMC) approaches, we find that the most stable arrangement of water molecules in cubic ice is isoenergetic with that of the proton ordered form of hexagonal ice (known as ice XI). We denote this potential new polytype of ice XI as XIc and discuss a possible route for preparing ice XIc.read more
Citations
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Perspective: How good is DFT for water?
TL;DR: In this article, a review of Kohn-Sham density functional theory for describing aqueous systems of all kinds, including those important in chemistry, surface science, biology, and the earth sciences, is presented.
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Ab initio thermodynamics of liquid and solid water
TL;DR: In this paper, the authors combine advanced free-energy methods and state-of-the-art machine learning techniques to predict thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice.
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Noncovalent Interactions by Quantum Monte Carlo.
TL;DR: The review introduces basic notions of electronic structure QMC based on random walks in real space as well as its advances and adaptations to systems with noncovalent interactions.
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The embedded many-body expansion for energetics of molecular crystals.
TL;DR: It is shown that accurate results can be obtained from a monomer-based many-body expansion truncated at the two-body level, with the monomer and dimer calculations suitably embedded in a model of the crystalline environment.
Journal ArticleDOI
Incipient ferroelectricity of water molecules confined to nano-channels of beryl.
Boris Gorshunov,Victor I. Torgashev,Elena S. Zhukova,Elena S. Zhukova,Elena S. Zhukova,Victor G. Thomas,M. A. Belyanchikov,Christelle Kadlec,Filip Kadlec,Maxim Savinov,Tetyana Ostapchuk,Jan Petzelt,Jan Prokleška,P. V. Tomas,Efim V. Pestrjakov,Dmitry A. Fursenko,G. S. Shakurov,A. S. Prokhorov,A. S. Prokhorov,Vladimir S. Gorelik,L. S. Kadyrov,Vladimir V. Uskov,R. K. Kremer,Martin Dressel +23 more
TL;DR: The present study places separate H2O molecules in the structural channels of a beryl single crystal so that they are located far enough to prevent hydrogen bonding, but close enough to keep the dipole–dipole interaction, resulting in incipient ferroelectricity in the water molecular subsystem.
References
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Georg Kresse,Daniel P. Joubert +1 more
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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
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Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi,Stefano Baroni,Nicola Bonini,Matteo Calandra,Roberto Car,Carlo Cavazzoni,Davide Ceresoli,Guido L. Chiarotti,Matteo Cococcioni,Ismaila Dabo,A. Dal Corso,Stefano Fabris,Guido Fratesi,S. de Gironcoli,Ralph Gebauer,U. Gerstmann,Christos Gougoussis,Anton Kokalj,Michele Lazzeri,Layla Martin-Samos,Nicola Marzari,Francesco Mauri,Riccardo Mazzarello,Stefano Paolini,Alfredo Pasquarello,Lorenzo Paulatto,Carlo Sbraccia,Sandro Scandolo,Gabriele Sclauzero,Ari P. Seitsonen,Alexander Smogunov,Paolo Umari,Renata M. Wentzcovitch +32 more
TL;DR: Quantum ESPRESSO as discussed by the authors is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave).
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