标题
The random phase approximation applied to ice
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 140, Issue 8, Pages 084502
出版商
AIP Publishing
发表日期
2014-02-25
DOI
10.1063/1.4865748
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- Energy benchmarks for water clusters and ice structures from an embedded many-body expansion
- (2013) M. J. Gillan et al. JOURNAL OF CHEMICAL PHYSICS
- On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures
- (2013) Biswajit Santra et al. JOURNAL OF CHEMICAL PHYSICS
- The role of van der Waals forces in water adsorption on metals
- (2013) Javier Carrasco et al. JOURNAL OF CHEMICAL PHYSICS
- Electron Correlation in the Condensed Phase from a Resolution of Identity Approach Based on the Gaussian and Plane Waves Scheme
- (2013) Mauro Del Ben et al. Journal of Chemical Theory and Computation
- Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory
- (2013) Mauro Del Ben et al. Journal of Physical Chemistry Letters
- Lattice constants and cohesive energies of alkali, alkaline-earth, and transition metals: Random phase approximation and density functional theory results
- (2013) Laurids Schimka et al. PHYSICAL REVIEW B
- Formation energies of group I and II metal oxides using random phase approximation
- (2013) Jun Yan et al. PHYSICAL REVIEW B
- Renormalized second-order perturbation theory for the electron correlation energy: Concept, implementation, and benchmarks
- (2013) Xinguo Ren et al. PHYSICAL REVIEW B
- The embedded many-body expansion for energetics of molecular crystals
- (2012) P. J. Bygrave et al. JOURNAL OF CHEMICAL PHYSICS
- Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters
- (2012) M. J. Gillan et al. JOURNAL OF CHEMICAL PHYSICS
- Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
- (2012) Jiří Klimeš et al. JOURNAL OF CHEMICAL PHYSICS
- A molecular perspective of water at metal interfaces
- (2012) Javier Carrasco et al. NATURE MATERIALS
- Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 andGWwith numeric atom-centered orbital basis functions
- (2012) Xinguo Ren et al. NEW JOURNAL OF PHYSICS
- Assessment of correlation energies based on the random-phase approximation
- (2012) Joachim Paier et al. NEW JOURNAL OF PHYSICS
- Dispersion Interactions and Vibrational Effects in Ice as a Function of Pressure: A First Principles Study
- (2012) Éamonn D. Murray et al. PHYSICAL REVIEW LETTERS
- Anomalous Nuclear Quantum Effects in Ice
- (2012) B. Pamuk et al. PHYSICAL REVIEW LETTERS
- Effects of the dispersion interaction in liquid water
- (2011) Omololu Akin-Ojo et al. CHEMICAL PHYSICS LETTERS
- Communication: The effect of dispersion corrections on the melting temperature of liquid water
- (2011) Soohaeng Yoo et al. JOURNAL OF CHEMICAL PHYSICS
- Density, structure, and dynamics of water: The effect of van der Waals interactions
- (2011) Jue Wang et al. JOURNAL OF CHEMICAL PHYSICS
- Structural and Vibrational Properties of Liquid Water from van der Waals Density Functionals
- (2011) Cui Zhang et al. Journal of Chemical Theory and Computation
- First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals
- (2011) Cui Zhang et al. Journal of Chemical Theory and Computation
- Proton ordering in cubic ice and hexagonal ice; a potential new ice phase—XIc
- (2011) Zamaan Raza et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Far-infrared spectrum of ice Ih: A first-principles study
- (2011) G. Profeta et al. PHYSICAL REVIEW B
- To Wet or Not to Wet? Dispersion Forces Tip the Balance for Water Ice on Metals
- (2011) Javier Carrasco et al. PHYSICAL REVIEW LETTERS
- Beyond the Random-Phase Approximation for the Electron Correlation Energy: The Importance of Single Excitations
- (2011) Xinguo Ren et al. PHYSICAL REVIEW LETTERS
- Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures
- (2011) Biswajit Santra et al. PHYSICAL REVIEW LETTERS
- Assessment of the performance of common density functional methods for describing the interaction energies of (H2O)6 clusters
- (2010) F.-F. Wang et al. JOURNAL OF CHEMICAL PHYSICS
- A van der Waals density functional study of ice Ih
- (2010) Ikutaro Hamada JOURNAL OF CHEMICAL PHYSICS
- Accurate Predictions of Water Cluster Formation, (H2O)n=2−10
- (2010) Robert M. Shields et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids
- (2010) Judith Harl et al. PHYSICAL REVIEW B
- Cohesive Properties and Asymptotics of the Dispersion Interaction in Graphite by the Random Phase Approximation
- (2010) S. Lebègue et al. PHYSICAL REVIEW LETTERS
- Density functional for van der Waals forces accounts for hydrogen bond in benchmark set of water hexamers
- (2009) André K. Kelkkanen et al. JOURNAL OF CHEMICAL PHYSICS
- Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: The importance of monomer deformations
- (2009) Biswajit Santra et al. JOURNAL OF CHEMICAL PHYSICS
- On the phase diagram of water with density functional theory potentials: The melting temperature of ice Ih with the Perdew–Burke–Ernzerhof and Becke–Lee–Yang–Parr functionals
- (2009) Soohaeng Yoo et al. JOURNAL OF CHEMICAL PHYSICS
- Accurate dipole polarizabilities for water clusters n=2–12 at the coupled-cluster level of theory and benchmarking of various density functionals
- (2009) Jeff R. Hammond et al. JOURNAL OF CHEMICAL PHYSICS
- Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car−Parrinello-like Approach
- (2009) Thomas D. Kühne et al. Journal of Chemical Theory and Computation
- Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions
- (2009) Jochen Schmidt et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Importance of van der Waals Interactions in Liquid Water
- (2009) I-Chun Lin et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Ice XV: A New Thermodynamically Stable Phase of Ice
- (2009) Christoph G. Salzmann et al. PHYSICAL REVIEW LETTERS
- Accurate Bulk Properties from Approximate Many-Body Techniques
- (2009) Judith Harl et al. PHYSICAL REVIEW LETTERS
- Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
- (2009) Alexandre Tkatchenko et al. PHYSICAL REVIEW LETTERS
- On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions
- (2008) Biswajit Santra et al. JOURNAL OF CHEMICAL PHYSICS
- Assessment of the Accuracy of Density Functionals for Prediction of Relative Energies and Geometries of Low-Lying Isomers of Water Hexamers
- (2008) Erin E. Dahlke et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Lattice match in density functional calculations: ice Ih vs. β-AgI
- (2008) Peter J. Feibelman PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Cohesive energy curves for noble gas solids calculated by adiabatic connection fluctuation-dissipation theory
- (2008) Judith Harl et al. PHYSICAL REVIEW B
- Ground-State Properties of Crystalline Ice from Periodic Hartree-Fock Calculations and a Coupled-Cluster-Based Many-Body Decomposition of the Correlation Energy
- (2008) Andreas Hermann et al. PHYSICAL REVIEW LETTERS
- Nuclear Quantum Effects in Water
- (2008) Joseph A. Morrone et al. PHYSICAL REVIEW LETTERS
Create your own webinar
Interested in hosting your own webinar? Check the schedule and propose your idea to the Peeref Content Team.
Create NowBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started