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Assessing the Accuracy of the SCAN Functional for Water through a Many-Body Analysis of the Adiabatic Connection Formula

Journal Article · · Journal of Chemical Theory and Computation
 [1];  [1];  [2]
  1. Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, California 92093, United States
  2. Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, California 92093, United States; Materials Science and Engineering, University of California San Diego, La Jolla, California 92093, United States; San Diego Supercomputer Center, University of California San Diego, La Jolla, California 92093, United States

Not provided.

Research Organization:
Univ. of California, San Diego, CA (United States); Univ. of California, Oakland, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0019490; AC02-05CH11231
OSTI ID:
1853348
Journal Information:
Journal of Chemical Theory and Computation, Vol. 17, Issue 6; ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

References (84)

Ab initio molecular dynamics: basic concepts, current trends and novel applications journal December 2002
A B I NITIO M OLECULAR D YNAMICS WITH D ENSITY F UNCTIONAL T HEORY journal October 2002
The Role and Perspective of Ab Initio Molecular Dynamics in the Study of Biological Systems journal June 2002
Aqueous solutions: state of the art in ab initio molecular dynamics
  • Hassanali, Ali A.; Cuny, Jérôme; Verdolino, Vincenzo
  • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 372, Issue 2011 https://doi.org/10.1098/rsta.2012.0482
journal March 2014
Inhomogeneous Electron Gas journal November 1964
Self-Consistent Equations Including Exchange and Correlation Effects journal November 1965
A Simplification of the Hartree-Fock Method journal February 1951
The calculation of atomic fields journal January 1927
Perspective: Fifty years of density-functional theory in chemical physics journal May 2014
Water dimer properties in the gradient-corrected density functional theory journal June 1992
Structures of small water clusters using gradient-corrected density functional theory journal May 1993
‘‘ Ab initio ’’ liquid water journal December 1993
Relativistic effects, phonons, and the isostructural transition in cesium journal October 1979
Crystal structure from one-electron theory journal February 1985
High-Pressure Structural Phase Transitions in Na, Mg, and Al journal March 1982
Structural phase stability in third-period simple metals journal March 1983
High-pressure structural phase transition in Mg journal April 1985
Pressure-induced changes in the electronic structure of solids journal May 1986
Structural phase stability in lithium to ultrahigh pressures journal February 1989
Polymorphism in silica studied in the local density and generalized-gradient approximations journal January 1999
Microscopic Theory of the Phase Transformation and Lattice Dynamics of Si journal September 1980
Zur Theorie der Kernmassen journal July 1935
Improved Statistical Exchange Approximation for Inhomogeneous Many-Electron Systems journal April 1969
Beyond the local-density approximation in calculations of ground-state electronic properties journal August 1983
Accurate Density Functional for the Energy: Real-Space Cutoff of the Gradient Expansion for the Exchange Hole journal October 1985
Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation journal June 1986
Density-functional approximation for the correlation energy of the inhomogeneous electron gas journal June 1986
Density-functional exchange-energy approximation with correct asymptotic behavior journal September 1988
Generalized Gradient Approximation Made Simple journal October 1996
Perspective: How good is DFT for water? journal April 2016
Dispersion corrected RPBE studies of liquid water journal August 2014
Phase-space approach to the exchange-energy functional of density-functional theory journal August 1986
A novel form for the exchange-correlation energy functional journal July 1998
Determining and extending the domain of exchange and correlation functionals journal February 1995
A new inhomogeneity parameter in density-functional theory journal August 1998
Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V journal February 2015
Strongly Constrained and Appropriately Normed Semilocal Density Functional journal July 2015
Ab initio theory and modeling of water journal September 2017
The Quest for Accurate Liquid Water Properties from First Principles journal August 2018
Ensemble first-principles molecular dynamics simulations of water using the SCAN meta-GGA density functional journal October 2019
Temperature dependence of nuclear quantum effects on liquid water via artificial neural network model based on SCAN meta-GGA functional journal July 2020
A new mixing of Hartree–Fock and local density‐functional theories journal January 1993
Density‐functional thermochemistry. III. The role of exact exchange journal April 1993
Rationale for mixing exact exchange with density functional approximations journal December 1996
Toward reliable density functional methods without adjustable parameters: The PBE0 model journal April 1999
SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters journal January 2016
Self-interaction error overbinds water clusters but cancels in structural energy differences journal May 2020
Equation of state of water based on the SCAN meta-GGA density functional journal January 2020
Born–Oppenheimer molecular dynamics simulations on structures of high-density and low-density water: a comparison of the SCAN meta-GGA and PBE GGA functionals journal January 2021
Signatures of a liquid–liquid transition in an ab initio deep neural network model for water journal October 2020
Enhancing the formation of ionic defects to study the ice Ih/XI transition with molecular dynamics simulations journal April 2021
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package journal September 2014
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen journal January 1989
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions journal May 1992
DL_POLY_2.0: A general-purpose parallel molecular dynamics simulation package journal June 1996
Low-order many-body interactions determine the local structure of liquid water journal January 2019
Nosé–Hoover chains: The canonical ensemble via continuous dynamics journal August 1992
Molecular dynamics algorithms for path integrals at constant pressure journal February 1999
Interaction energies of large clusters from many-body expansion journal December 2011
On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice journal November 2016
The surface energy of a bounded electron gas journal August 1974
The exchange-correlation energy of a metallic surface journal December 1975
Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism journal May 1976
Exchange-correlation energy of a metallic surface: Wave-vector analysis journal March 1977
Adiabatic-connection approach to Kohn-Sham theory journal April 1984
Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient journal November 2013
Development of a “First Principles” Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters journal March 2014
Development of a “First-Principles” Water Potential with Flexible Monomers. III. Liquid Phase Properties journal July 2014
Water Molecule Interactions journal December 1970
Data-Driven Many-Body Models for Molecular Fluids: CO 2 /H 2 O Mixtures as a Case Study journal March 2020
Data-Driven Many-Body Models with Chemical Accuracy for CH 4 /H 2 O Mixtures journal November 2020
The determination of an accurate isotope dependent potential energy surface for water from extensive ab initio calculations and experimental data journal March 1997
Permutationally invariant potential energy surfaces in high dimensionality journal October 2009
An improved simple model for the van der Waals potential based on universal damping functions for the dispersion coefficients journal April 1984
Predictions of the Properties of Water from First Principles journal March 2007
Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q -range journal February 2013
The structure of water around the compressibility minimum journal December 2014
The IAPWS Formulation 1995 for the Thermodynamic Properties of Ordinary Water Substance for General and Scientific Use journal June 2002
Relationship between structural order and the anomalies of liquid water journal January 2001
Getting down to the Fundamentals of Hydrogen Bonding: Anharmonic Vibrational Frequencies of (HF) 2 and (H 2 O) 2 from Ab Initio Electronic Structure Computations journal November 2014
Benchmark Structures and Harmonic Vibrational Frequencies Near the CCSD(T) Complete Basis Set Limit for Small Water Clusters: (H 2 O) n  = 2, 3, 4, 5, 6 journal April 2015
Importance of nuclear quantum effects on the hydration of chloride ion journal January 2021
Matplotlib: A 2D Graphics Environment journal January 2007
UCSF Chimera?A visualization system for exploratory research and analysis journal January 2004