Accurate Nonempirical Range-Separated Hybrid van der Waals Density Functional for Complex Molecular Problems, Solids, and Surfaces
Abstract
We introduce a new, general-purpose, range-separated hybrid van der Waals density functional termed vdW-DF2-ahbr within the nonempirical vdW-DF method [Hyldgaard, et al. J. Phys. Condens. Matter 32, 393001 (2020)]. It combines a correlation from vdW-DF2 with a screened Fock exchange that is fixed by a new model of exchange effects in the density-explicit vdW-DF-b86r or rev-vdW-DF2 functional [Hamada, Phys. Rev. B 89, 121103(R) (2014)]. The new vdW-DF2-ahbr prevents spurious exchange binding and has a small-density-gradient form set from many-body perturbation analysis. It is accurate for bulk as well as layered materials, and it systematically and significantly improves the performance of the present vdW-DFs for molecular problems. Importantly, vdW-DF2-ahbr also outperforms present-standard (dispersion-corrected) range-separated hybrids on a broad collection of noncovalent-interaction benchmark sets, while at the same time successfully mitigating the density-driven errors that often affect the description of molecular transition states and isomerization calculations. vdW-DF2-ahbr furthermore improves on state-of-the-art density-functional-theory approaches by succeeding at challenging problems. For example, it (1) correctly predicts both the substrate structure and the site preference for CO adsorption on Pt(111), (2) it outperforms existing nonempirical vdW-DFs for the description of CO2 adsorption in both a functionalized and in a simple metal-organic framework, and (3) itmore »
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1891576
- Alternate Identifier(s):
- OSTI ID: 1994330
- Grant/Contract Number:
- SC0019992; DEAC02-05CH11231; AC02-05CH11231
- Resource Type:
- Published Article
- Journal Name:
- Physical Review. X
- Additional Journal Information:
- Journal Name: Physical Review. X Journal Volume: 12 Journal Issue: 4; Journal ID: ISSN 2160-3308
- Publisher:
- American Physical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; adhesion; adsorption; chemical bonding; electronic structure; first-principles calculations; density functional theory; materials modeling
Citation Formats
Shukla, Vivekanand, Jiao, Yang, Lee, Jung-Hoon, Schröder, Elsebeth, Neaton, Jeffrey B., and Hyldgaard, Per. Accurate Nonempirical Range-Separated Hybrid van der Waals Density Functional for Complex Molecular Problems, Solids, and Surfaces. United States: N. p., 2022.
Web. doi:10.1103/PhysRevX.12.041003.
Shukla, Vivekanand, Jiao, Yang, Lee, Jung-Hoon, Schröder, Elsebeth, Neaton, Jeffrey B., & Hyldgaard, Per. Accurate Nonempirical Range-Separated Hybrid van der Waals Density Functional for Complex Molecular Problems, Solids, and Surfaces. United States. https://doi.org/10.1103/PhysRevX.12.041003
Shukla, Vivekanand, Jiao, Yang, Lee, Jung-Hoon, Schröder, Elsebeth, Neaton, Jeffrey B., and Hyldgaard, Per. Mon .
"Accurate Nonempirical Range-Separated Hybrid van der Waals Density Functional for Complex Molecular Problems, Solids, and Surfaces". United States. https://doi.org/10.1103/PhysRevX.12.041003.
@article{osti_1891576,
title = {Accurate Nonempirical Range-Separated Hybrid van der Waals Density Functional for Complex Molecular Problems, Solids, and Surfaces},
author = {Shukla, Vivekanand and Jiao, Yang and Lee, Jung-Hoon and Schröder, Elsebeth and Neaton, Jeffrey B. and Hyldgaard, Per},
abstractNote = {We introduce a new, general-purpose, range-separated hybrid van der Waals density functional termed vdW-DF2-ahbr within the nonempirical vdW-DF method [Hyldgaard, et al. J. Phys. Condens. Matter 32, 393001 (2020)]. It combines a correlation from vdW-DF2 with a screened Fock exchange that is fixed by a new model of exchange effects in the density-explicit vdW-DF-b86r or rev-vdW-DF2 functional [Hamada, Phys. Rev. B 89, 121103(R) (2014)]. The new vdW-DF2-ahbr prevents spurious exchange binding and has a small-density-gradient form set from many-body perturbation analysis. It is accurate for bulk as well as layered materials, and it systematically and significantly improves the performance of the present vdW-DFs for molecular problems. Importantly, vdW-DF2-ahbr also outperforms present-standard (dispersion-corrected) range-separated hybrids on a broad collection of noncovalent-interaction benchmark sets, while at the same time successfully mitigating the density-driven errors that often affect the description of molecular transition states and isomerization calculations. vdW-DF2-ahbr furthermore improves on state-of-the-art density-functional-theory approaches by succeeding at challenging problems. For example, it (1) correctly predicts both the substrate structure and the site preference for CO adsorption on Pt(111), (2) it outperforms existing nonempirical vdW-DFs for the description of CO2 adsorption in both a functionalized and in a simple metal-organic framework, and (3) it is highly accurate for the set of base-pair interactions in a model of DNA assembly.},
doi = {10.1103/PhysRevX.12.041003},
journal = {Physical Review. X},
number = 4,
volume = 12,
place = {United States},
year = {Mon Oct 10 00:00:00 EDT 2022},
month = {Mon Oct 10 00:00:00 EDT 2022}
}
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Works referenced in this record:
Density-Functional Theory with Screened van der Waals Interactions for the Modeling of Hybrid Inorganic-Organic Systems
journal, April 2012
- Ruiz, Victor G.; Liu, Wei; Zojer, Egbert
- Physical Review Letters, Vol. 108, Issue 14
Quantum Monte Carlo Calculation of the Binding Energy of Bilayer Graphene
journal, September 2015
- Mostaani, E.; Drummond, N. D.; Fal’ko, V. I.
- Physical Review Letters, Vol. 115, Issue 11
Semiempirical hybrid density functional with perturbative second-order correlation
journal, January 2006
- Grimme, Stefan
- The Journal of Chemical Physics, Vol. 124, Issue 3
Molecular Orbital View of Chemisorbed Carbon Monoxide
journal, October 1964
- Blyholder, George
- The Journal of Physical Chemistry, Vol. 68, Issue 10
Electronic factors determining the reactivity of metal surfaces
journal, December 1995
- Hammer, B.; Nørskov, J. K.
- Surface Science, Vol. 343, Issue 3
A density functional for sparse matter
journal, January 2009
- Langreth, D. C.; Lundqvist, B. I.; Chakarova-Käck, S. D.
- Journal of Physics: Condensed Matter, Vol. 21, Issue 8
Improved lower bound on the indirect Coulomb energy
journal, March 1981
- Lieb, Elliott H.; Oxford, Stephen
- International Journal of Quantum Chemistry, Vol. 19, Issue 3
Periodic boundary conditions in ab initio calculations
journal, February 1995
- Makov, G.; Payne, M. C.
- Physical Review B, Vol. 51, Issue 7
Push it to the limit: comparing periodic and local approaches to density functional theory for intermolecular interactions
journal, June 2018
- Witte, Jonathon; Neaton, Jeffrey B.; Head-Gordon, Martin
- Molecular Physics, Vol. 117, Issue 9-12
Gradient Corrections in the Exchange and Correlation Energy of an Inhomogeneous Electron Gas
journal, November 1975
- Rasolt, M.; Geldart, D. J. W.
- Physical Review Letters, Vol. 35, Issue 18
Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy
journal, December 1982
- Perdew, John P.; Parr, Robert G.; Levy, Mel
- Physical Review Letters, Vol. 49, Issue 23
Binding and Diffusion of Lithium in Graphite: Quantum Monte Carlo Benchmarks and Validation of van der Waals Density Functional Methods
journal, November 2014
- Ganesh, P.; Kim, Jeongnim; Park, Changwon
- Journal of Chemical Theory and Computation, Vol. 10, Issue 12
On the large‐gradient behavior of the density functional exchange energy
journal, December 1986
- Becke, A. D.
- The Journal of Chemical Physics, Vol. 85, Issue 12
Accurate description of van der Waals complexes by density functional theory including empirical corrections
journal, January 2004
- Grimme, Stefan
- Journal of Computational Chemistry, Vol. 25, Issue 12
Van der Waals interaction in a boron nitride bilayer
journal, November 2014
- Hsing, Cheng-Rong; Cheng, Ching; Chou, Jyh-Pin
- New Journal of Physics, Vol. 16, Issue 11
The shortcomings of semi-local and hybrid functionals: what we can learn from surface science studies
journal, June 2008
- Stroppa, A.; Kresse, G.
- New Journal of Physics, Vol. 10, Issue 6
Nonempirical hybrid functionals for band gaps and polaronic distortions in solids
journal, March 2018
- Miceli, Giacomo; Chen, Wei; Reshetnyak, Igor
- Physical Review B, Vol. 97, Issue 12
Adaptively Compressed Exchange Operator
journal, April 2016
- Lin, Lin
- Journal of Chemical Theory and Computation, Vol. 12, Issue 5
A van der Waals density functional study of adenine on graphene: single-molecular adsorption and overlayer binding
journal, March 2011
- Berland, Kristian; Chakarova-Käck, Svetla D.; Cooper, Valentino R.
- Journal of Physics: Condensed Matter, Vol. 23, Issue 13
van der Waals Bonding in Layered Compounds from Advanced Density-Functional First-Principles Calculations
journal, June 2012
- Björkman, T.; Gulans, A.; Krasheninnikov, A. V.
- Physical Review Letters, Vol. 108, Issue 23
Extent of Fock-exchange mixing for a hybrid van der Waals density functional?
journal, May 2018
- Jiao, Yang; Schröder, Elsebeth; Hyldgaard, Per
- The Journal of Chemical Physics, Vol. 148, Issue 19
DFT: A Theory Full of Holes?
journal, April 2015
- Pribram-Jones, Aurora; Gross, David A.; Burke, Kieron
- Annual Review of Physical Chemistry, Vol. 66, Issue 1
Generalized Kohn-Sham schemes and the band-gap problem
journal, February 1996
- Seidl, A.; Görling, A.; Vogl, P.
- Physical Review B, Vol. 53, Issue 7
Development of density functionals for thermochemical kinetics
journal, August 2004
- Boese, A. Daniel; Martin, Jan M. L.
- The Journal of Chemical Physics, Vol. 121, Issue 8
First principles phonon calculations in materials science
journal, November 2015
- Togo, Atsushi; Tanaka, Isao
- Scripta Materialia, Vol. 108
Perspective: Fifty years of density-functional theory in chemical physics
journal, May 2014
- Becke, Axel D.
- The Journal of Chemical Physics, Vol. 140, Issue 18
BaZrO 3
journal, June 2020
- Granhed, Erik Jedvik; Wahnström, Göran; Hyldgaard, Per
- Physical Review B, Vol. 101, Issue 22
CO on Pt(111) puzzle: A possible solution
journal, August 2002
- Grinberg, Ilya; Yourdshahyan, Yashar; Rappe, Andrew M.
- The Journal of Chemical Physics, Vol. 117, Issue 5
A generally applicable atomic-charge dependent London dispersion correction
journal, April 2019
- Caldeweyher, Eike; Ehlert, Sebastian; Hansen, Andreas
- The Journal of Chemical Physics, Vol. 150, Issue 15
Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional
journal, January 2014
- Berland, Kristian; Hyldgaard, Per
- Physical Review B, Vol. 89, Issue 3
Nonempirical range-separated hybrid functionals for solids and molecules
journal, June 2016
- Skone, Jonathan H.; Govoni, Marco; Galli, Giulia
- Physical Review B, Vol. 93, Issue 23
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008
- Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I.
- Physical Review Letters, Vol. 100, Issue 13
vdW-DF-ahcx: a range-separated van der Waals density functional hybrid
journal, November 2021
- Shukla, Vivekanand; Jiao, Yang; Frostenson, Carl M.
- Journal of Physics: Condensed Matter, Vol. 34, Issue 2
Capture of Carbon Dioxide from Air and Flue Gas in the Alkylamine-Appended Metal–Organic Framework mmen-Mg2(dobpdc)
journal, April 2012
- McDonald, Thomas M.; Lee, Woo Ram; Mason, Jarad A.
- Journal of the American Chemical Society, Vol. 134, Issue 16, p. 7056-7065
Nature of Interlayer Binding and Stacking of sp–sp 2 Hybridized Carbon Layers: A Quantum Monte Carlo Study
journal, October 2017
- Shin, Hyeondeok; Kim, Jeongnim; Lee, Hoonkyung
- Journal of Chemical Theory and Computation, Vol. 13, Issue 11
Perspective on density functional theory
journal, April 2012
- Burke, Kieron
- The Journal of Chemical Physics, Vol. 136, Issue 15
The adiabatic connection method: a non-empirical hybrid
journal, January 1997
- Burke, Kieron; Ernzerhof, Matthias; Perdew, John P.
- Chemical Physics Letters, Vol. 265, Issue 1-2
van der Waals interactions in density functional theory using Wannier functions: Improved and coefficients by a different approach
journal, February 2012
- Ambrosetti, A.; Silvestrelli, P. L.
- Physical Review B, Vol. 85, Issue 7
Density cumulant functional theory: The DC-12 method, an improved description of the one-particle density matrix
journal, January 2013
- Sokolov, Alexander Yu.; Simmonett, Andrew C.; Schaefer, Henry F.
- The Journal of Chemical Physics, Vol. 138, Issue 2
Cohesive Properties and Asymptotics of the Dispersion Interaction in Graphite by the Random Phase Approximation
journal, November 2010
- Lebègue, S.; Harl, J.; Gould, Tim
- Physical Review Letters, Vol. 105, Issue 19
Finite-temperature properties of nonmagnetic transition metals: Comparison of the performance of constraint-based semilocal and nonlocal functionals
journal, February 2017
- Gharaee, Leili; Erhart, Paul; Hyldgaard, Per
- Physical Review B, Vol. 95, Issue 8
Exchange-hole dipole moment and the dispersion interaction revisited
journal, October 2007
- Becke, Axel D.; Johnson, Erin R.
- The Journal of Chemical Physics, Vol. 127, Issue 15
Gap renormalization of molecular crystals from density-functional theory
journal, August 2013
- Refaely-Abramson, Sivan; Sharifzadeh, Sahar; Jain, Manish
- Physical Review B, Vol. 88, Issue 8
Accurate surface and adsorption energies from many-body perturbation theory
journal, July 2010
- Schimka, L.; Harl, J.; Stroppa, A.
- Nature Materials, Vol. 9, Issue 9
Screening nature of the van der Waals density functional method: a review and analysis of the many-body physics foundation
journal, June 2020
- Hyldgaard, Per; Jiao, Yang; Shukla, Vivekanand
- Journal of Physics: Condensed Matter, Vol. 32, Issue 39
Spin Signature of Nonlocal Correlation Binding in Metal-Organic Frameworks
journal, September 2015
- Thonhauser, T.; Zuluaga, S.; Arter, C. A.
- Physical Review Letters, Vol. 115, Issue 13
Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism
journal, May 1976
- Gunnarsson, O.; Lundqvist, B. I.
- Physical Review B, Vol. 13, Issue 10
Accuracy of Electron Affinities of Atoms in Approximate Density Functional Theory
journal, June 2010
- Lee, Donghyung; Furche, Filipp; Burke, Kieron
- The Journal of Physical Chemistry Letters, Vol. 1, Issue 14
Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation
journal, June 1986
- Perdew, John P.; Yue, Wang
- Physical Review B, Vol. 33, Issue 12
Interplanar stiffness in defect-free monocrystalline graphite
journal, April 2020
- Kusakabe, Koichi; Wake, Atsuki; Nagakubo, Akira
- Physical Review Materials, Vol. 4, Issue 4
Unraveling the Ground-State Structure of BaZrO 3 by Neutron Scattering Experiments and First-Principles Calculations
journal, March 2020
- Perrichon, Adrien; Jedvik Granhed, Erik; Romanelli, Giovanni
- Chemistry of Materials, Vol. 32, Issue 7
Chemical accuracy for the van der Waals density functional
journal, December 2009
- Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos
- Journal of Physics: Condensed Matter, Vol. 22, Issue 2
Nature and Strength of Interlayer Binding in Graphite
journal, November 2009
- Spanu, Leonardo; Sorella, Sandro; Galli, Giulia
- Physical Review Letters, Vol. 103, Issue 19
Efficient yet accurate dispersion-corrected semilocal exchange–correlation functionals for non-covalent interactions
journal, August 2020
- Patra, Abhilash; Jana, Subrata; Constantin, Lucian A.
- The Journal of Chemical Physics, Vol. 153, Issue 8
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
journal, February 2009
- Tkatchenko, Alexandre; Scheffler, Matthias
- Physical Review Letters, Vol. 102, Issue 7
The general theory of molecular forces
journal, January 1937
- London, F.
- Transactions of the Faraday Society, Vol. 33
Optimized norm-conserving Vanderbilt pseudopotentials
journal, August 2013
- Hamann, D. R.
- Physical Review B, Vol. 88, Issue 8
Bulk Properties of Transition Metals: A Challenge for the Design of Universal Density Functionals
journal, August 2014
- Janthon, Patanachai; Luo, Sijie (Andy); Kozlov, Sergey M.
- Journal of Chemical Theory and Computation, Vol. 10, Issue 9
Hard and soft materials: putting consistent van der Waals density functionals to work
journal, January 2022
- Frostenson, Carl M.; Granhed, Erik Jedvik; Shukla, Vivekanand
- Electronic Structure, Vol. 4, Issue 1
Van der Waals Density Functional for Layered Structures
journal, September 2003
- Rydberg, H.; Dion, M.; Jacobson, N.
- Physical Review Letters, Vol. 91, Issue 12
Density-Functional Theory of the Energy Gap
journal, November 1983
- Sham, L. J.; Schlüter, M.
- Physical Review Letters, Vol. 51, Issue 20
Ab initio investigation of monoclinic phase stability and martensitic transformation in crystalline polyethylene
journal, July 2018
- Olsson, Pär A. T.; Hyldgaard, Per; Schröder, Elsebeth
- Physical Review Materials, Vol. 2, Issue 7
First-principles study of benzene on noble metal surfaces: Adsorption states and vacuum level shifts
journal, September 2009
- Toyoda, Kenji; Nakano, Yosuke; Hamada, Ikutaro
- Surface Science, Vol. 603, Issue 18
van der Waals bilayer energetics: Generalized stacking-fault energy of graphene, boron nitride, and graphene/boron nitride bilayers
journal, October 2015
- Zhou, Songsong; Han, Jian; Dai, Shuyang
- Physical Review B, Vol. 92, Issue 15
Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993
- Becke, Axel D.
- The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
Fast hybrid density-functional computations using plane-wave basis sets
journal, February 2019
- Carnimeo, Ivan; Baroni, Stefano; Giannozzi, Paolo
- Electronic Structure, Vol. 1, Issue 1
Density functional theory with nonlocal correlation: A key to the solution of the CO adsorption puzzle
journal, January 2010
- Lazić, P.; Alaei, M.; Atodiresei, N.
- Physical Review B, Vol. 81, Issue 4
Generalized gradient approximation for the exchange-correlation hole of a many-electron system
journal, December 1996
- Perdew, John P.; Burke, Kieron; Wang, Yue
- Physical Review B, Vol. 54, Issue 23
Modelling high-performing batteries with Mxenes: The case of S-functionalized two-dimensional nitride Mxene electrode
journal, April 2019
- Shukla, Vivekanand; Jena, Naresh K.; Naqvi, Syeda Rabab
- Nano Energy, Vol. 58
Efficient Self-Assembly in Water of Long Noncovalent Polymers by Nucleobase Analogues
journal, February 2013
- Cafferty, Brian J.; Gállego, Isaac; Chen, Michael C.
- Journal of the American Chemical Society, Vol. 135, Issue 7
Easily Implementable Nonlocal Exchange-Correlation Energy Functional
journal, August 1981
- Langreth, David C.; Mehl, M. J.
- Physical Review Letters, Vol. 47, Issue 6
Constraint Satisfaction in Local and Gradient Susceptibility Approximations: Application to a van der Waals Density Functional
journal, March 1996
- Dobson, John F.; Dinte, Bradley P.
- Physical Review Letters, Vol. 76, Issue 11
Higher-accuracy van der Waals density functional
journal, August 2010
- Lee, Kyuho; Murray, Éamonn D.; Kong, Lingzhu
- Physical Review B, Vol. 82, Issue 8
Tractable nonlocal correlation density functionals for flat surfaces and slabs
journal, September 2000
- Rydberg, Henrik; Lundqvist, Bengt I.; Langreth, David C.
- Physical Review B, Vol. 62, Issue 11
Assessment of two hybrid van der Waals density functionals for covalent and non-covalent binding of molecules
journal, June 2017
- Berland, Kristian; Jiao, Yang; Lee, Jung-Hoon
- The Journal of Chemical Physics, Vol. 146, Issue 23
Electrostatics in periodic boundary conditions and real-space corrections
journal, March 2008
- Dabo, Ismaila; Kozinsky, Boris; Singh-Miller, Nicholas E.
- Physical Review B, Vol. 77, Issue 11
van der Waals Interactions in Density-Functional Theory
journal, January 1996
- Andersson, Y.; Langreth, D. C.; Lundqvist, B. I.
- Physical Review Letters, Vol. 76, Issue 1
Toward reliable density functional methods without adjustable parameters: The PBE0 model
journal, April 1999
- Adamo, Carlo; Barone, Vincenzo
- The Journal of Chemical Physics, Vol. 110, Issue 13
Self-consistent cumulant expansion for the electron gas
journal, November 1997
- Holm, B.; Aryasetiawan, F.
- Physical Review B, Vol. 56, Issue 20
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
journal, January 2017
- Goerigk, Lars; Hansen, Andreas; Bauer, Christoph
- Physical Chemistry Chemical Physics, Vol. 19, Issue 48
Assessing the accuracy of screened range-separated hybrids for bulk properties of semiconductors
journal, March 2021
- Seidl, Stefan A.; Kretz, Bernhard; Gehrmann, Christian
- Physical Review Materials, Vol. 5, Issue 3
uMBD: A Materials-Ready Dispersion Correction That Uniformly Treats Metallic, Ionic, and van der Waals Bonding
journal, January 2020
- Kim, Minho; Kim, Won June; Gould, Timothy
- Journal of the American Chemical Society, Vol. 142, Issue 5
Thermodynamic and kinetic properties of the Li-graphite system from first-principles calculations
journal, September 2010
- Persson, Kristin; Hinuma, Yoyo; Meng, Ying Shirley
- Physical Review B, Vol. 82, Issue 12
Optimization algorithm for the generation of ONCV pseudopotentials
journal, November 2015
- Schlipf, Martin; Gygi, François
- Computer Physics Communications, Vol. 196
Density-Corrected DFT Explained: Questions and Answers
journal, January 2022
- Song, Suhwan; Vuckovic, Stefan; Sim, Eunji
- Journal of Chemical Theory and Computation, Vol. 18, Issue 2
Band gaps of crystalline solids from Wannier-localization–based optimal tuning of a screened range-separated hybrid functional
journal, August 2021
- Wing, Dahvyd; Ohad, Guy; Haber, Jonah B.
- Proceedings of the National Academy of Sciences, Vol. 118, Issue 34
van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions
journal, May 2014
- Berland, Kristian; Arter, Calvin A.; Cooper, Valentino R.
- The Journal of Chemical Physics, Vol. 140, Issue 18
Effects of Recoil on Shake-Up Spectra in Metals
journal, January 1980
- Hedin, Lars
- Physica Scripta, Vol. 21, Issue 3-4
Gedanken densities and exact constraints in density functional theory
journal, May 2014
- Perdew, John P.; Ruzsinszky, Adrienn; Sun, Jianwei
- The Journal of Chemical Physics, Vol. 140, Issue 18
Advanced capabilities for materials modelling with Quantum ESPRESSO
journal, October 2017
- Giannozzi, P.; Andreussi, O.; Brumme, T.
- Journal of Physics: Condensed Matter, Vol. 29, Issue 46
What Types of Chemical Problems Benefit from Density-Corrected DFT? A Probe Using an Extensive and Chemically Diverse Test Suite
journal, February 2021
- Santra, Golokesh; Martin, Jan M. L.
- Journal of Chemical Theory and Computation, Vol. 17, Issue 3
Study of van der Waals bonding and interactions in metal organic framework materials
journal, March 2014
- Zuluaga, Sebastian; Canepa, Pieremanuele; Tan, Kui
- Journal of Physics: Condensed Matter, Vol. 26, Issue 13
Electronic fluctuation and cohesion in metals
journal, July 1987
- Maggs, A. C.; Ashcroft, N. W.
- Physical Review Letters, Vol. 59, Issue 1
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Improving Results by Improving Densities: Density-Corrected Density Functional Theory
journal, April 2022
- Sim, Eunji; Song, Suhwan; Vuckovic, Stefan
- Journal of the American Chemical Society, Vol. 144, Issue 15
Nonlocal van der Waals density functional made simple and efficient
journal, January 2013
- Sabatini, Riccardo; Gorni, Tommaso; de Gironcoli, Stefano
- Physical Review B, Vol. 87, Issue 4
A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized ( meta -)GGA Density Functionals
journal, November 2009
- Goerigk, Lars; Grimme, Stefan
- Journal of Chemical Theory and Computation, Vol. 6, Issue 1
Effect of pressure on bonding in black phosphorus
journal, August 1979
- Cartz, L.; Srinivasa, S. R.; Riedner, R. J.
- The Journal of Chemical Physics, Vol. 71, Issue 4
Hybrid functionals based on a screened Coulomb potential
journal, May 2003
- Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
- The Journal of Chemical Physics, Vol. 118, Issue 18
Density Functional Theory for Molecule–Metal Surface Reactions: When Does the Generalized Gradient Approximation Get It Right, and What to Do If It Does Not
journal, December 2020
- Gerrits, Nick; Smeets, Egidius W. F.; Vuckovic, Stefan
- The Journal of Physical Chemistry Letters, Vol. 11, Issue 24
The gradient approximation to the exchange-correlation energy functional: A generalization that works
journal, August 1979
- Langreth, D. C.; Perdew, J. P.
- Solid State Communications, Vol. 31, Issue 8
Kohn-Sham exchange potential exact to first order in ρ(K→)/
journal, May 1985
- Antoniewicz, P. R.; Kleinman, Leonard
- Physical Review B, Vol. 31, Issue 10
van der Waals density functional made accurate
journal, March 2014
- Hamada, Ikutaro
- Physical Review B, Vol. 89, Issue 12
Improved proton-transfer barriers with van der Waals density functionals: Role of repulsive non-local correlation
journal, June 2022
- Seyedraoufi, S.; Berland, Kristian
- The Journal of Chemical Physics, Vol. 156, Issue 24
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009
- Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
- Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
Van der Waals Forces in Solids
journal, September 1965
- Mahan, G. D.
- The Journal of Chemical Physics, Vol. 43, Issue 5
Hybrid Functional Study of the Structural and Electronic Properties of Co and Ni
journal, November 2012
- Jang, Young-Rok; Deok Yu, Byung
- Journal of the Physical Society of Japan, Vol. 81, Issue 11
Random phase approximation applied to solids, molecules, and graphene-metal interfaces: From van der Waals to covalent bonding
journal, February 2013
- Olsen, Thomas; Thygesen, Kristian S.
- Physical Review B, Vol. 87, Issue 7
Density-functional bridge between surfaces and interfaces
journal, November 2001
- Lundqvist, B. I.; Bogicevic, A.; Carling, K.
- Surface Science, Vol. 493, Issue 1-3
Elastic Constants of Compression‐Annealed Pyrolytic Graphite
journal, July 1970
- Blakslee, O. L.; Proctor, D. G.; Seldin, E. J.
- Journal of Applied Physics, Vol. 41, Issue 8
Theory of nonuniform electronic systems. I. Analysis of the gradient approximation and a generalization that works
journal, June 1980
- Langreth, David C.; Perdew, John P.
- Physical Review B, Vol. 21, Issue 12
Interpretation of van der Waals density functionals
journal, August 2014
- Hyldgaard, Per; Berland, Kristian; Schröder, Elsebeth
- Physical Review B, Vol. 90, Issue 7
Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory
journal, January 2016
- Riplinger, Christoph; Pinski, Peter; Becker, Ute
- The Journal of Chemical Physics, Vol. 144, Issue 2
Signatures of van der Waals binding: A coupling-constant scaling analysis
journal, February 2018
- Jiao, Yang; Schröder, Elsebeth; Hyldgaard, Per
- Physical Review B, Vol. 97, Issue 8
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
journal, June 2006
- Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
- The Journal of Chemical Physics, Vol. 124, Issue 21
Simplified method for calculating the energy of weakly interacting fragments
journal, February 1985
- Harris, J.
- Physical Review B, Vol. 31, Issue 4
Predicting CH/π Interactions with Nonlocal Density Functional Theory
journal, April 2008
- Hooper, Joe; Cooper, Valentino R.; Thonhauser, Timo
- ChemPhysChem, Vol. 9, Issue 6
Hydrogen Adsorption at the Graphene Surface: A vdW-DF Perspective
journal, January 2012
- Cooper, Valentino R.; Ihm, Yungok; Morris, James R.
- Physics Procedia, Vol. 34
Understanding Trends in CO 2 Adsorption in Metal–Organic Frameworks with Open-Metal Sites
journal, February 2014
- Poloni, Roberta; Lee, Kyuho; Berger, Robert F.
- The Journal of Physical Chemistry Letters, Vol. 5, Issue 5
Stacking Interactions and the Twist of DNA
journal, January 2008
- Cooper, Valentino R.; Thonhauser, Timo; Puzder, Aaron
- Journal of the American Chemical Society, Vol. 130, Issue 4
Reduced-gradient analysis of van der Waals complexes
journal, September 2021
- Jenkins, T.; Berland, K.; Thonhauser, T.
- Electronic Structure, Vol. 3, Issue 3
Quantitative and qualitative performance of density functional theory rationalized by reduced density gradient distributions
journal, August 2020
- Meier de Andrade, Ageo; Kullgren, Jolla; Broqvist, Peter
- Physical Review B, Vol. 102, Issue 7
Ab initio phonon dispersion in crystalline naphthalene using van der Waals density functionals
journal, May 2016
- Brown-Altvater, Florian; Rangel, Tonatiuh; Neaton, Jeffrey B.
- Physical Review B, Vol. 93, Issue 19
Piecewise Linearity of Approximate Density Functionals Revisited: Implications for Frontier Orbital Energies
journal, March 2013
- Kraisler, Eli; Kronik, Leeor
- Physical Review Letters, Vol. 110, Issue 12
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010
- Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
- The Journal of Chemical Physics, Vol. 132, Issue 15
X-ray diffraction data for graphite to 20 GPa
journal, July 1989
- Zhao, You Xiang; Spain, Ian L.
- Physical Review B, Vol. 40, Issue 2
Nature and strength of bonding in a crystal of semiconducting nanotubes: van der Waals density functional calculations and analytical results
journal, May 2008
- Kleis, Jesper; Schröder, Elsebeth; Hyldgaard, Per
- Physical Review B, Vol. 77, Issue 20
Binding of polycyclic aromatic hydrocarbons and graphene dimers in density functional theory
journal, January 2010
- Chakarova-Käck, Svetla D.; Vojvodic, Aleksandra; Kleis, Jesper
- New Journal of Physics, Vol. 12, Issue 1
Gaussian‐1 theory: A general procedure for prediction of molecular energies
journal, May 1989
- Pople, John A.; Head‐Gordon, Martin; Fox, Douglas J.
- The Journal of Chemical Physics, Vol. 90, Issue 10
Corrections to Migdal’s theorem for spectral functions: A cumulant treatment of the time-dependent Green’s function
journal, October 1994
- Gunnarsson, O.; Meden, V.; Schönhammer, K.
- Physical Review B, Vol. 50, Issue 15
van der Waals interaction of simple, parallel polymers
journal, April 2005
- Kleis, Jesper; Schröder, Elsebeth
- The Journal of Chemical Physics, Vol. 122, Issue 16
Ab initio and classical atomistic modelling of structure and defects in crystalline orthorhombic polyethylene: Twin boundaries, slip interfaces, and nature of barriers
journal, July 2017
- Olsson, Pär A. T.; Schröder, Elsebeth; Hyldgaard, Per
- Polymer, Vol. 121
Theoretical and experimental analysis of binding in a prototypical metal-organic framework material
journal, February 2009
- Kong, Lingzhu; Cooper, Valentino R.; Nijem, Nour
- Physical Review B, Vol. 79, Issue 8
A density-functional model of the dispersion interaction
journal, October 2005
- Becke, Axel D.; Johnson, Erin R.
- The Journal of Chemical Physics, Vol. 123, Issue 15
Explicit local exchange-correlation potentials
journal, October 1971
- Hedin, L.; Lundqvist, B. I.
- Journal of Physics C: Solid State Physics, Vol. 4, Issue 14
On the applicability of hybrid functionals for predicting fundamental properties of metals
journal, May 2016
- Gao, Weiwei; Abtew, Tesfaye A.; Cai, Tianyi
- Solid State Communications, Vol. 234-235
Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond
journal, September 2007
- Thonhauser, T.; Cooper, Valentino R.; Li, Shen
- Physical Review B, Vol. 76, Issue 12
Non-empirical derivation of the parameter in the B88 exchange functional
journal, October 2009
- Elliott, Peter; Burke, Kieron
- Canadian Journal of Chemistry, Vol. 87, Issue 10
Van der Waals density functional: An appropriate exchange functional
journal, April 2010
- Cooper, Valentino R.
- Physical Review B, Vol. 81, Issue 16
: GGA density functional study of site preference for adsorption
journal, February 2008
- Alaei, M.; Akbarzadeh, H.; Gholizadeh, H.
- Physical Review B, Vol. 77, Issue 8
CO on Pt(111): A puzzle revisited
journal, August 2003
- Olsen, R. A.; Philipsen, P. H. T.; Baerends, E. J.
- The Journal of Chemical Physics, Vol. 119, Issue 8
Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes
journal, August 2009
- Román-Pérez, Guillermo; Soler, José M.
- Physical Review Letters, Vol. 103, Issue 9
Generalized gradient approximation to the angle- and system-averaged exchange hole
journal, September 1998
- Ernzerhof, Matthias; Perdew, John P.
- The Journal of Chemical Physics, Vol. 109, Issue 9
Revised self-consistent continuum solvation in electronic-structure calculations
journal, February 2012
- Andreussi, Oliviero; Dabo, Ismaila; Marzari, Nicola
- The Journal of Chemical Physics, Vol. 136, Issue 6
Comprehensive study of carbon dioxide adsorption in the metal–organic frameworks M 2 (dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn)
journal, January 2014
- Queen, Wendy L.; Hudson, Matthew R.; Bloch, Eric D.
- Chem. Sci., Vol. 5, Issue 12
Ground-State Energy of a Many-Fermion System. II
journal, June 1960
- Luttinger, J. M.; Ward, J. C.
- Physical Review, Vol. 118, Issue 5
Li Absorption and Intercalation in Single Layer Graphene and Few Layer Graphene by First Principles
journal, January 2012
- Lee, Eunseok; Persson, Kristin A.
- Nano Letters, Vol. 12, Issue 9
Structural evolution of amino acid crystals under stress from a non-empirical density functional
journal, October 2012
- Sabatini, Riccardo; Küçükbenli, Emine; Kolb, Brian
- Journal of Physics: Condensed Matter, Vol. 24, Issue 42
Measurement of the cleavage energy of graphite
journal, August 2015
- Wang, Wen; Dai, Shuyang; Li, Xide
- Nature Communications, Vol. 6, Issue 1
Nonlocal van der Waals density functional: The simpler the better
journal, December 2010
- Vydrov, Oleg A.; Van Voorhis, Troy
- The Journal of Chemical Physics, Vol. 133, Issue 24
Hard numbers on soft matter
journal, June 2003
- Rydberg, H.; Jacobson, N.; Hyldgaard, P.
- Surface Science, Vol. 532-535
Gradient expansion of the exchange-energy density functional: Effect of taking limits in the wrong order
journal, March 1988
- Kleinman, Leonard; Lee, Seongbok
- Physical Review B, Vol. 37, Issue 9
Anticarcinogenic activity of blue fluorescent hexagonal boron nitride quantum dots: as an effective enhancer for DNA cleavage activity of anticancer drug doxorubicin
journal, January 2019
- Umrao, S.; Maurya, A. K.; Shukla, V.
- Materials Today Bio, Vol. 1
A theoretical study of the hydrogen-storage potential of (H2)4CH4in metal organic framework materials and carbon nanotubes
journal, October 2012
- Li, Q.; Thonhauser, T.
- Journal of Physics: Condensed Matter, Vol. 24, Issue 42
Fluctuation attraction in condensed matter: A nonlocal functional approach
journal, August 1991
- Rapcewicz, K.; Ashcroft, N. W.
- Physical Review B, Vol. 44, Issue 8
Physisorption of nucleobases on graphene: a comparative van der Waals study
journal, October 2012
- Le, Duy; Kara, Abdelkader; Schröder, Elsebeth
- Journal of Physics: Condensed Matter, Vol. 24, Issue 42
Establishing the accuracy of density functional approaches for the description of noncovalent interactions in biomolecules
journal, January 2020
- Kim, Minho; Gould, Tim; Rocca, Dario
- Physical Chemistry Chemical Physics, Vol. 22, Issue 38
Photoluminescence line shapes for color centers in silicon carbide from density functional theory calculations
journal, March 2021
- Hashemi, Arsalan; Linderälv, Christopher; Krasheninnikov, Arkady V.
- Physical Review B, Vol. 103, Issue 12
Performance of a Non-Local van der Waals Density Functional on the Dissociation of H 2 on Metal Surfaces
journal, August 2015
- Wijzenbroek, Mark; Klein, David M.; Smits, Bauke
- The Journal of Physical Chemistry A, Vol. 119, Issue 50
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
journal, October 2011
- Momma, Koichi; Izumi, Fujio
- Journal of Applied Crystallography, Vol. 44, Issue 6
Nonlocal van der Waals functionals for solids: Choosing an appropriate one
journal, June 2019
- Tran, Fabien; Kalantari, Leila; Traoré, Boubacar
- Physical Review Materials, Vol. 3, Issue 6
Adsorption of phenol on graphite(0001) andα − Al 2 O 3 ( 0001 )
journal, October 2006
- Chakarova-Käck, Svetla D.; Borck, Øyvind; Schröder, Elsebeth
- Physical Review B, Vol. 74, Issue 15
The exchange-correlation energy of a metallic surface
journal, December 1975
- Langreth, D. C.; Perdew, J. P.
- Solid State Communications, Vol. 17, Issue 11
Are we van der Waals ready?
journal, October 2012
- Björkman, T.; Gulans, A.; Krasheninnikov, A. V.
- Journal of Physics: Condensed Matter, Vol. 24, Issue 42
Energy level alignment at molecule-metal interfaces from an optimally tuned range-separated hybrid functional
journal, March 2017
- Liu, Zhen-Fei; Egger, David A.; Refaely-Abramson, Sivan
- The Journal of Chemical Physics, Vol. 146, Issue 9
Potential of lateral interactions of CO on Pt (111) fitted to recent STM images
journal, December 2015
- Myshlyavtsev, Alexander V.; Stishenko, Pavel V.
- Surface Science, Vol. 642
CO2/N2 separations with mixed-matrix membranes containing Mg2(dobdc) nanocrystals
journal, January 2013
- Bae, Tae-Hyun; Long, Jeffrey R.
- Energy & Environmental Science, Vol. 6, Issue 12
Single-particle spectrum of the degenerate electron gas: I. The structure of the spectral weight function
journal, September 1967
- Lundqvist, B. I.
- Physik der Kondensierten Materie, Vol. 6, Issue 3
Hydrogen Storage in Microporous Metal-Organic Frameworks
journal, May 2003
- Rosi, Nathaniel L.; Eckert, Juergen; Eddaoudi, Mohamed
- Science, Vol. 300, Issue 5622, p. 1127-1129
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation
journal, June 2012
- Wellendorff, Jess; Lundgaard, Keld T.; Møgelhøj, Andreas
- Physical Review B, Vol. 85, Issue 23
An application of the van der Waals density functional: Hydrogen bonding and stacking interactions between nucleobases
journal, May 2008
- Cooper, Valentino R.; Thonhauser, T.; Langreth, David C.
- The Journal of Chemical Physics, Vol. 128, Issue 20
Van der Waals density functional theory with applications: Van Der Waals DFT
journal, October 2004
- Langreth, D. C.; Dion, M.; Rydberg, H.
- International Journal of Quantum Chemistry, Vol. 101, Issue 5
Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules
journal, August 2009
- Murray, Éamonn D.; Lee, Kyuho; Langreth, David C.
- Journal of Chemical Theory and Computation, Vol. 5, Issue 10
First-principles study of the pentacene/Cu(111) interface: Adsorption states and vacuum level shifts
journal, August 2009
- Toyoda, Kenji; Nakano, Yosuke; Hamada, Ikutaro
- Journal of Electron Spectroscopy and Related Phenomena, Vol. 174, Issue 1-3
A brief introduction to the ABINIT software package
journal, January 2005
- Gonze, Xavier
- Zeitschrift für Kristallographie - Crystalline Materials, Vol. 220, Issue 5/6
Structural and excited-state properties of oligoacene crystals from first principles
journal, March 2016
- Rangel, Tonatiuh; Berland, Kristian; Sharifzadeh, Sahar
- Physical Review B, Vol. 93, Issue 11
van der Waals forces in density functional theory: a review of the vdW-DF method
journal, May 2015
- Berland, Kristian; Cooper, Valentino R.; Lee, Kyuho
- Reports on Progress in Physics, Vol. 78, Issue 6
Adding Pieces to the CO/Pt(111) Puzzle: The Role of Dispersion
journal, February 2017
- Janthon, Patanachai; Viñes, Francesc; Sirijaraensre, Jakkapan
- The Journal of Physical Chemistry C, Vol. 121, Issue 7
Elasticity of single-crystalline graphite: Inelastic x-ray scattering study
journal, April 2007
- Bosak, Alexey; Krisch, Michael; Mohr, Marcel
- Physical Review B, Vol. 75, Issue 15
Backbone-free duplex-stacked monomer nucleic acids exhibiting Watson–Crick selectivity
journal, July 2018
- Smith, Gregory P.; Fraccia, Tommaso P.; Todisco, Marco
- Proceedings of the National Academy of Sciences, Vol. 115, Issue 33
Pseudopotentials for high-throughput DFT calculations
journal, January 2014
- Garrity, Kevin F.; Bennett, Joseph W.; Rabe, Karin M.
- Computational Materials Science, Vol. 81
Towards a working density-functional theory for polymers: First-principles determination of the polyethylene crystal structure
journal, September 2007
- Kleis, Jesper; Lundqvist, Bengt I.; Langreth, David C.
- Physical Review B, Vol. 76, Issue 10
Investigations of Stacked DNA Base-Pair Steps: Highly Accurate Stacking Interaction Energies, Energy Decomposition, and Many-Body Stacking Effects
journal, November 2018
- Kruse, Holger; Banáš, Pavel; Šponer, Jiřı́
- Journal of Chemical Theory and Computation, Vol. 15, Issue 1
Singularities in the X-Ray Spectra of Metals
journal, January 1970
- Langreth, David C.
- Physical Review B, Vol. 1, Issue 2
Self-consistent hybrid functional for condensed systems
journal, May 2014
- Skone, Jonathan H.; Govoni, Marco; Galli, Giulia
- Physical Review B, Vol. 89, Issue 19
Van der Waals Interactions in DFT Made Easy by Wannier Functions
journal, February 2008
- Silvestrelli, Pier Luigi
- Physical Review Letters, Vol. 100, Issue 5
Exchange-correlation energy of a metallic surface: Wave-vector analysis
journal, March 1977
- Langreth, David C.; Perdew, John P.
- Physical Review B, Vol. 15, Issue 6
Why gold is the noblest of all the metals
journal, July 1995
- Hammer, B.; Norskov, J. K.
- Nature, Vol. 376, Issue 6537
Next-Generation Nonlocal van der Waals Density Functional
journal, July 2020
- Chakraborty, D.; Berland, K.; Thonhauser, T.
- Journal of Chemical Theory and Computation, Vol. 16, Issue 9
First-principles calculations of hybrid inorganic–organic interfaces: from state-of-the-art to best practice
journal, January 2021
- Hofmann, Oliver T.; Zojer, Egbert; Hörmann, Lukas
- Physical Chemistry Chemical Physics, Vol. 23, Issue 14
Borophene's tryst with stability: exploring 2D hydrogen boride as an electrode for rechargeable batteries
journal, January 2018
- Shukla, Vivekanand; Araujo, Rafael B.; Jena, Naresh K.
- Physical Chemistry Chemical Physics, Vol. 20, Issue 34
Determination of Cleavage Energy and Efficient Nanostructuring of Layered Materials by Atomic Force Microscopy
journal, April 2022
- Rasche, Bertold; Brunner, Julius; Schramm, Tim
- Nano Letters, Vol. 22, Issue 9
Pair-distribution function and its coupling-constant average for the spin-polarized electron gas
journal, November 1992
- Perdew, John P.; Wang, Yue
- Physical Review B, Vol. 46, Issue 20
Zur Theorie und Systematik der Molekularkr�fte
journal, March 1930
- London, F.
- Zeitschrift f�r Physik, Vol. 63, Issue 3-4
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
journal, September 2012
- Klimeš, Jiří; Michaelides, Angelos
- The Journal of Chemical Physics, Vol. 137, Issue 12
The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus
journal, November 2015
- Shulenburger, L.; Baczewski, A. D.; Zhu, Z.
- Nano Letters, Vol. 15, Issue 12
Accurate and Efficient Method for Many-Body van der Waals Interactions
journal, June 2012
- Tkatchenko, Alexandre; DiStasio, Robert A.; Car, Roberto
- Physical Review Letters, Vol. 108, Issue 23
CO adsorption on metal surfaces: A hybrid functional study with plane-wave basis set
journal, November 2007
- Stroppa, Alessandro; Termentzidis, Konstantinos; Paier, Joachim
- Physical Review B, Vol. 76, Issue 19
DFT in a nutshell
journal, July 2012
- Burke, Kieron; Wagner, Lucas O.
- International Journal of Quantum Chemistry, Vol. 113, Issue 2
An assessment of density functionals for predicting CO2 adsorption in diamine-functionalized metal–organic frameworks
journal, April 2022
- Lee, Jung-Hoon; Hyldgaard, Per; Neaton, Jeffrey B.
- The Journal of Chemical Physics, Vol. 156, Issue 15
Adjustable potential probes for band-gap predictions of extended systems through nonempirical hybrid functionals
journal, May 2019
- Bischoff, Thomas; Reshetnyak, Igor; Pasquarello, Alfredo
- Physical Review B, Vol. 99, Issue 20
Metal−Organic Frameworks with Exceptionally High Capacity for Storage of Carbon Dioxide at Room Temperature
journal, December 2005
- Millward, Andrew R.; Yaghi, Omar M.
- Journal of the American Chemical Society, Vol. 127, Issue 51, p. 17998-17999
Cooperative insertion of CO2 in diamine-appended metal-organic frameworks
journal, March 2015
- McDonald, Thomas M.; Mason, Jarad A.; Kong, Xueqian
- Nature, Vol. 519, Issue 7543
A Unifying Perspective on Oxygen Vacancies in Wide Band Gap Oxides
journal, December 2017
- Linderälv, Christopher; Lindman, Anders; Erhart, Paul
- The Journal of Physical Chemistry Letters, Vol. 9, Issue 1
Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation
journal, October 2016
- Peng, Haowei; Yang, Zeng-Hui; Perdew, John P.
- Physical Review X, Vol. 6, Issue 4
Generalized gradient approximation model exchange holes for range-separated hybrids
journal, May 2008
- Henderson, Thomas M.; Janesko, Benjamin G.; Scuseria, Gustavo E.
- The Journal of Chemical Physics, Vol. 128, Issue 19
Van der Waals interaction of parallel polymers and nanotubes
journal, April 2005
- Kleis, Jesper; Hyldgaard, Per; Schröder, Elsebeth
- Computational Materials Science, Vol. 33, Issue 1-3
Descriptions of exchange and correlation effects in inhomogeneous electron systems
journal, October 1979
- Gunnarsson, O.; Jonson, M.; Lundqvist, B. I.
- Physical Review B, Vol. 20, Issue 8
Analysis of van der Waals density functional components: Binding and corrugation of benzene and C on boron nitride and graphene
journal, May 2013
- Berland, Kristian; Hyldgaard, Per
- Physical Review B, Vol. 87, Issue 20