van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions

Berland, Kristian; Arter, Calvin A.; Cooper, Valentino R.; Lee, Kyuho; Lundqvist, Bengt I.; Schroder, Elsebeth; Thonhauser, Timo; Hyldgaard, Per

doi:10.1063/1.4871731

Title: van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions

Journal Article · Tue Apr 01 00:00:00 EDT 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4871731· OSTI ID:1130429

Berland, Kristian ^[1]; Arter, Calvin A. ^[2];

^[3]; Lee, Kyuho ^[4]; Lundqvist, Bengt I. ^[1]; Schroder, Elsebeth ^[1]; Thonhauser, Timo ^[2]; Hyldgaard, Per ^[1]

Chalmers University of Technology, Sweden
Wake Forest University, Winston-Salem
ORNL
Lawrence Berkeley National Laboratory (LBNL)

The theoretical description of sparse matter attracts much interest, in particular for those groundstateproperties that can be described by density functional theory (DFT). One proposed approach,the van der Waals density functional (vdW-DF) method, rests on strong physical foundations andoffers simple yet accurate and robust functionals. A very recent functional within this method calledvdW-DF-cx [K. Berland and P. Hyldgaard, Phys. Rev. B, in print] stands out in its attempt to usean exchange energy derived from the same plasmon-based theory from which the nonlocal correlationenergy was derived. Encouraged by its good performance for solids, layered materials, and aromaticmolecules, we apply it to several systems that are characterized by competing interactions. Theseinclude the ferroelectric response in PbTiO3, the adsorption of small molecules within metal-organicframeworks (MOFs), the graphite/diamond phase transition, and the adsorption of an aromaticmoleculeon the Ag(111) surface. Our results indicate that vdW-DF-cx is overall well suited totackle these challenging systems. In addition to being a competitive density functional for sparsematter, the vdW-DF-cx construction presents a more robust general purpose functional that couldbe applied to a range of materials problems with a variety of competing interactions.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC05-00OR22725

OSTI ID:: 1130429

Journal Information:: Journal of Chemical Physics, Vol. 140, Issue 18; ISSN 0021-9606

Country of Publication:: United States

Language:: English

References (103)

Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Hydrogen Storage in New Metal–Organic Frameworks Tranchemontagne, David J.; Park, Kyo Sung; Furukawa, Hiroyasu The Journal of Physical Chemistry C, Vol. 116, Issue 24, p. 13143-13151 https://doi.org/10.1021/jp302356q	journal	June 2012
Diffusion of Small Molecules in Metal Organic Framework Materials Canepa, Pieremanuele; Nijem, Nour; Chabal, Yves J. Physical Review Letters, Vol. 110, Issue 2 https://doi.org/10.1103/PhysRevLett.110.026102	journal	January 2013
Density-Functional Theory with Screened van der Waals Interactions for the Modeling of Hybrid Inorganic-Organic Systems Ruiz, Victor G.; Liu, Wei; Zojer, Egbert Physical Review Letters, Vol. 108, Issue 14 https://doi.org/10.1103/PhysRevLett.108.146103	journal	April 2012
Van der Waals density functionals applied to solids Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos Physical Review B, Vol. 83, Issue 19 https://doi.org/10.1103/PhysRevB.83.195131	journal	May 2011
A density functional for sparse matter Langreth, D. C.; Lundqvist, B. I.; Chakarova-Käck, S. D. Journal of Physics: Condensed Matter, Vol. 21, Issue 8 https://doi.org/10.1088/0953-8984/21/8/084203	journal	January 2009
The expansion of the carbon-carbon bond length in potassium graphites Nixon, D. E.; Parry, G. S. Journal of Physics C: Solid State Physics, Vol. 2, Issue 10 https://doi.org/10.1088/0022-3719/2/10/305	journal	October 1969
Density Functional for van der Waals Forces at Surfaces Hult, Erika; Andersson, Ylva; Lundqvist, Bengt I. Physical Review Letters, Vol. 77, Issue 10 https://doi.org/10.1103/PhysRevLett.77.2029	journal	September 1996
Lattice Constants of Graphite at Low Temperatures Baskin, Y.; Meyer, L. Physical Review, Vol. 100, Issue 2 https://doi.org/10.1103/PhysRev.100.544	journal	October 1955
Gradient Corrections in the Exchange and Correlation Energy of an Inhomogeneous Electron Gas Rasolt, M.; Geldart, D. J. W. Physical Review Letters, Vol. 35, Issue 18 https://doi.org/10.1103/PhysRevLett.35.1234	journal	November 1975
Evidence for Pb-O Covalency in Tetragonal ${PbTiO}_{3}$ Kuroiwa, Yoshihiro; Aoyagi, Shinobu; Sawada, Akikatsu Physical Review Letters, Vol. 87, Issue 21 https://doi.org/10.1103/PhysRevLett.87.217601	journal	November 2001
Accurate description of van der Waals complexes by density functional theory including empirical corrections Grimme, Stefan Journal of Computational Chemistry, Vol. 25, Issue 12 https://doi.org/10.1002/jcc.20078	journal	January 2004
Theoretical study of PTCDA adsorbed on the coinage metal surfaces, Ag(111), Au(111) and Cu(111) Romaner, L.; Nabok, D.; Puschnig, P. New Journal of Physics, Vol. 11, Issue 5 https://doi.org/10.1088/1367-2630/11/5/053010	journal	May 2009
Comment on “Generalized Gradient Approximation Made Simple” Zhang, Yingkai; Yang, Weitao Physical Review Letters, Vol. 80, Issue 4 https://doi.org/10.1103/PhysRevLett.80.890	journal	January 1998
Site-Specific CO₂ Adsorption and Zero Thermal Expansion in an Anisotropic Pore Network Queen, Wendy L.; Brown, Craig M.; Britt, David K. The Journal of Physical Chemistry C, Vol. 115, Issue 50, p. 24915-24919 https://doi.org/10.1021/jp208529p	journal	December 2011
Intercalation compounds of graphite Dresselhaus, M. S.; Dresselhaus, G. Advances in Physics, Vol. 30, Issue 2 https://doi.org/10.1080/00018738100101367	journal	April 1981
Substrate-interaction, long-range order, and epitaxy of large organic adsorbates Umbach, E.; Sokolowski, M.; Fink, R. Applied Physics A Materials Science and Processing, Vol. 63, Issue 6 https://doi.org/10.1007/BF01567212	journal	December 1996
Trends in Adsorption Characteristics of Benzene on Transition Metal Surfaces: Role of Surface Chemistry and van der Waals Interactions Yildirim, Handan; Greber, Thomas; Kara, Abdelkader The Journal of Physical Chemistry C, Vol. 117, Issue 40 https://doi.org/10.1021/jp404487z	journal	September 2013
Thomas-Fermi model: The leading correction Schwinger, Julian Physical Review A, Vol. 22, Issue 5 https://doi.org/10.1103/PhysRevA.22.1827	journal	November 1980
Role of van der Waals interaction in forming molecule-metal junctions: flat organic molecules on the Au(111) surface Mura, M.; Gulans, A.; Thonhauser, T. Physical Chemistry Chemical Physics, Vol. 12, Issue 18 https://doi.org/10.1039/b920121a	journal	January 2010
Nature and strength of bonding in a crystal of semiconducting nanotubes: van der Waals density functional calculations and analytical results Kleis, Jesper; Schröder, Elsebeth; Hyldgaard, Per Physical Review B, Vol. 77, Issue 20 https://doi.org/10.1103/PhysRevB.77.205422	journal	May 2008
Tuning Metal–Organic Frameworks with Open-Metal Sites and Its Origin for Enhancing CO ₂ Affinity by Metal Substitution Park, Joonho; Kim, Heejin; Han, Sang Soo The Journal of Physical Chemistry Letters, Vol. 3, Issue 7 https://doi.org/10.1021/jz300047n	journal	March 2012
First-principles theory of ferroelectric phase transitions for perovskites: The case of ${BaTiO}_{3}$ Zhong, W.; Vanderbilt, David; Rabe, K. M. Physical Review B, Vol. 52, Issue 9 https://doi.org/10.1103/PhysRevB.52.6301	journal	September 1995
Pressure-Induced Anomalous Phase Transitions and Colossal Enhancement of Piezoelectricity in ${PbTiO}_{3}$ Wu, Zhigang; Cohen, Ronald E. Physical Review Letters, Vol. 95, Issue 3 https://doi.org/10.1103/PhysRevLett.95.037601	journal	July 2005
Molecular adsorption on metal surfaces with van der Waals density functionals Li, Guo; Tamblyn, Isaac; Cooper, Valentino R. Physical Review B, Vol. 85, Issue 12 https://doi.org/10.1103/PhysRevB.85.121409	journal	March 2012
The crystal structure of Bi2Te3−xSex Nakajima, Seizo Journal of Physics and Chemistry of Solids, Vol. 24, Issue 3 https://doi.org/10.1016/0022-3697(63)90207-5	journal	March 1963
Explicit local exchange-correlation potentials Hedin, L.; Lundqvist, B. I. Journal of Physics C: Solid State Physics, Vol. 4, Issue 14 https://doi.org/10.1088/0022-3719/4/14/022	journal	October 1971
Comparing the weighted density approximation with the LDA and GGA for ground-state properties of ferroelectric perovskites Wu, Zhigang; Cohen, R. E.; Singh, D. J. Physical Review B, Vol. 70, Issue 10 https://doi.org/10.1103/PhysRevB.70.104112	journal	September 2004
Adsorption of Aromatic and Anti-Aromatic Systems on Graphene through π−π Stacking Björk, Jonas; Hanke, Felix; Palma, Carlos-Andres The Journal of Physical Chemistry Letters, Vol. 1, Issue 23 https://doi.org/10.1021/jz101360k	journal	November 2010
Dielectric and elastic properties of ferroelectric materials at elevated temperature Li, Z.; Grimsditch, M.; Foster, C. M. Journal of Physics and Chemistry of Solids, Vol. 57, Issue 10 https://doi.org/10.1016/0022-3697(96)00009-1	journal	October 1996
Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional Berland, Kristian; Hyldgaard, Per Physical Review B, Vol. 89, Issue 3 https://doi.org/10.1103/PhysRevB.89.035412	journal	January 2014
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I. Physical Review Letters, Vol. 100, Issue 13 https://doi.org/10.1103/PhysRevLett.100.136406	journal	April 2008
Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond Thonhauser, T.; Cooper, Valentino R.; Li, Shen Physical Review B, Vol. 76, Issue 12 https://doi.org/10.1103/PhysRevB.76.125112	journal	September 2007
Van der Waals Density Functional for General Geometries Dion, M.; Rydberg, H.; Schröder, E. Physical Review Letters, Vol. 92, Issue 24 https://doi.org/10.1103/PhysRevLett.92.246401	journal	June 2004
Potassium intercalation in graphite: A van der Waals density-functional study Ziambaras, Eleni; Kleis, Jesper; Schröder, Elsebeth Physical Review B, Vol. 76, Issue 15 https://doi.org/10.1103/PhysRevB.76.155425	journal	October 2007
Non-empirical derivation of the parameter in the B88 exchange functional Elliott, Peter; Burke, Kieron Canadian Journal of Chemistry, Vol. 87, Issue 10 https://doi.org/10.1139/V09-095	journal	October 2009
Emergent phenomena at oxide interfaces Hwang, H. Y.; Iwasa, Y.; Kawasaki, M. Nature Materials, Vol. 11, Issue 2 https://doi.org/10.1038/nmat3223	journal	January 2012
Van der Waals density functional: An appropriate exchange functional Cooper, Valentino R. Physical Review B, Vol. 81, Issue 16 https://doi.org/10.1103/PhysRevB.81.161104	journal	April 2010
High-throughput screening of small-molecule adsorption in MOF Canepa, Pieremanuele; Arter, Calvin A.; Conwill, Eliot M. Journal of Materials Chemistry A, Vol. 1, Issue 43 https://doi.org/10.1039/c3ta12395b	journal	January 2013
Evaluation of a density functional with account of van der Waals forces using experimental data of H $_{2}$ physisorption on Cu(111) Lee, Kyuho; Kelkkanen, André K.; Berland, Kristian Physical Review B, Vol. 84, Issue 19 https://doi.org/10.1103/PhysRevB.84.193408	journal	November 2011
Coverage-dependent superstructures in chemisorbed NTCDA monolayers: a combined LEED and STM study Stahl, U.; Gador, D.; Soukopp, A. Surface Science, Vol. 414, Issue 3 https://doi.org/10.1016/S0039-6028(98)00536-6	journal	September 1998
Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces Tkatchenko, Alexandre; Romaner, Lorenz; Hofmann, Oliver T. MRS Bulletin, Vol. 35, Issue 6 https://doi.org/10.1557/mrs2010.581	journal	June 2010
Correlation Energy of an Electron Gas at High Density Sawada, Katuro Physical Review, Vol. 106, Issue 2 https://doi.org/10.1103/PhysRev.106.372	journal	April 1957
Understanding and tuning the epitaxy of large aromatic adsorbates by molecular design Eremtchenko, M.; Schaefer, J. A.; Tautz, F. S. Nature, Vol. 425, Issue 6958 https://doi.org/10.1038/nature01901	journal	October 2003
Van der Waals Interactions in Density-Functional Theory: Rare-Gas Diatomics Kannemann, Felix O.; Becke, Axel D. Journal of Chemical Theory and Computation, Vol. 5, Issue 4 https://doi.org/10.1021/ct800522r	journal	March 2009
Phase Transitions in BaTi $O_{3}$ from First Principles Zhong, W.; Vanderbilt, David; Rabe, K. M. Physical Review Letters, Vol. 73, Issue 13 https://doi.org/10.1103/PhysRevLett.73.1861	journal	September 1994
Perspective on density functional theory Burke, Kieron The Journal of Chemical Physics, Vol. 136, Issue 15 https://doi.org/10.1063/1.4704546	journal	April 2012
Ab initio statistical mechanics of the ferroelectric phase transition in ${PbTiO}_{3}$ Waghmare, U. V.; Rabe, K. M. Physical Review B, Vol. 55, Issue 10 https://doi.org/10.1103/PhysRevB.55.6161	journal	March 1997
Nucleation mechanism for the direct graphite-to-diamond phase transition Khaliullin, Rustam Z.; Eshet, Hagai; Kühne, Thomas D. Nature Materials, Vol. 10, Issue 9 https://doi.org/10.1038/nmat3078	journal	July 2011
Diamond‐Graphite Equilibrium Line from Growth and Graphitization of Diamond Bundy, F. P.; Bovenkerk, H. P.; Strong, H. M. The Journal of Chemical Physics, Vol. 35, Issue 2 https://doi.org/10.1063/1.1731938	journal	August 1961
Rings sliding on a honeycomb network: Adsorption contours, interactions, and assembly of benzene on Cu(111) Berland, K.; Einstein, T. L.; Hyldgaard, P. Physical Review B, Vol. 80, Issue 15 https://doi.org/10.1103/PhysRevB.80.155431	journal	October 2009
Analyzing the frequency shift of physiadsorbed CO $_{2}$ in metal organic framework materials Yao, Yanpeng; Nijem, Nour; Li, Jing Physical Review B, Vol. 85, Issue 6 https://doi.org/10.1103/PhysRevB.85.064302	journal	February 2012
Structural evolution of amino acid crystals under stress from a non-empirical density functional Sabatini, Riccardo; Küçükbenli, Emine; Kolb, Brian Journal of Physics: Condensed Matter, Vol. 24, Issue 42 https://doi.org/10.1088/0953-8984/24/42/424209	journal	October 2012
Nonlocal van der Waals density functional: The simpler the better Vydrov, Oleg A.; Van Voorhis, Troy The Journal of Chemical Physics, Vol. 133, Issue 24 https://doi.org/10.1063/1.3521275	journal	December 2010
Lateral adsorption geometry and site-specific electronic structure of a large organic chemisorbate on a metal surface Kraft, A.; Temirov, R.; Henze, S. K. M. Physical Review B, Vol. 74, Issue 4 https://doi.org/10.1103/PhysRevB.74.041402	journal	July 2006
van der Waals interactions of polycyclic aromatic hydrocarbon dimers Chakarova, Svetla D.; Schröder, Elsebeth The Journal of Chemical Physics, Vol. 122, Issue 5 https://doi.org/10.1063/1.1835956	journal	February 2005
Fluctuation attraction in condensed matter: A nonlocal functional approach Rapcewicz, K.; Ashcroft, N. W. Physical Review B, Vol. 44, Issue 8 https://doi.org/10.1103/PhysRevB.44.4032	journal	August 1991
Density-functional exchange-energy approximation with correct asymptotic behavior Becke, A. D. Physical Review A, Vol. 38, Issue 6 https://doi.org/10.1103/PhysRevA.38.3098	journal	September 1988
Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism Gunnarsson, O.; Lundqvist, B. I. Physical Review B, Vol. 13, Issue 10 https://doi.org/10.1103/PhysRevB.13.4274	journal	May 1976
Thermodynamic Properties of the Potassium–Graphite Lamellar Compounds from Solid‐State emf Measurements Aronson, S.; Salzano, F. J.; Bellafiore, D. The Journal of Chemical Physics, Vol. 49, Issue 1 https://doi.org/10.1063/1.1669840	journal	July 1968
Towards extending the applicability of density functional theory to weakly bound systems Wu, X.; Vargas, M. C.; Nayak, S. The Journal of Chemical Physics, Vol. 115, Issue 19 https://doi.org/10.1063/1.1412004	journal	November 2001
Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation Perdew, John P.; Yue, Wang Physical Review B, Vol. 33, Issue 12 https://doi.org/10.1103/PhysRevB.33.8800	journal	June 1986
Unified treatment of asymptotic van der Waals forces Hult, Erika; Rydberg, Henrik; Lundqvist, Bengt I. Physical Review B, Vol. 59, Issue 7 https://doi.org/10.1103/PhysRevB.59.4708	journal	February 1999
Chemical accuracy for the van der Waals density functional Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos Journal of Physics: Condensed Matter, Vol. 22, Issue 2 https://doi.org/10.1088/0953-8984/22/2/022201	journal	December 2009
First-principles investigation of ferroelectricity in perovskite compounds King-Smith, R. D.; Vanderbilt, David Physical Review B, Vol. 49, Issue 9 https://doi.org/10.1103/PhysRevB.49.5828	journal	March 1994
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data Tkatchenko, Alexandre; Scheffler, Matthias Physical Review Letters, Vol. 102, Issue 7 https://doi.org/10.1103/PhysRevLett.102.073005	journal	February 2009
The exchange-correlation energy of a metallic surface Langreth, D. C.; Perdew, J. P. Solid State Communications, Vol. 17, Issue 11 https://doi.org/10.1016/0038-1098(75)90618-3	journal	December 1975
Interaction energies of monosubstituted benzene dimers via nonlocal density functional theory Thonhauser, T.; Puzder, Aaron; Langreth, David C. The Journal of Chemical Physics, Vol. 124, Issue 16 https://doi.org/10.1063/1.2189230	journal	April 2006
Introduction to Metal–Organic Frameworks Zhou, Hong-Cai; Long, Jeffrey R.; Yaghi, Omar M. Chemical Reviews, Vol. 112, Issue 2, p. 673-674 https://doi.org/10.1021/cr300014x	journal	September 2011
Thermal Desorption of Large Molecules from Solid Surfaces Fichthorn, Kristen A.; Miron, Radu A. Physical Review Letters, Vol. 89, Issue 19 https://doi.org/10.1103/PhysRevLett.89.196103	journal	October 2002
�ber das Verh�ltnis der van der Waalsschen Kr�fte zu den hom�opolaren Bindungskr�ften Eisenschitz, R.; London, F. Zeitschrift f�r Physik, Vol. 60, Issue 7-8 https://doi.org/10.1007/BF01341258	journal	July 1930
Are we van der Waals ready? Björkman, T.; Gulans, A.; Krasheninnikov, A. V. Journal of Physics: Condensed Matter, Vol. 24, Issue 42 https://doi.org/10.1088/0953-8984/24/42/424218	journal	October 2012
Rationale for switching to nonlocal functionals in density functional theory Lazić, P.; Atodiresei, N.; Caciuc, V. Journal of Physics: Condensed Matter, Vol. 24, Issue 42 https://doi.org/10.1088/0953-8984/24/42/424215	journal	October 2012
Interlayer cohesive energy of graphite from thermal desorption of polyaromatic hydrocarbons Zacharia, Renju; Ulbricht, Hendrik; Hertel, Tobias Physical Review B, Vol. 69, Issue 15 https://doi.org/10.1103/PhysRevB.69.155406	journal	April 2004
Benchmarking van der Waals density functionals with experimental data: potential-energy curves for H ₂ molecules on Cu(111), (100) and (110) surfaces Lee, Kyuho; Berland, Kristian; Yoon, Mina Journal of Physics: Condensed Matter, Vol. 24, Issue 42 https://doi.org/10.1088/0953-8984/24/42/424213	journal	October 2012
Van der Waals density functional theory with applications: Van Der Waals DFT Langreth, D. C.; Dion, M.; Rydberg, H. International Journal of Quantum Chemistry, Vol. 101, Issue 5 https://doi.org/10.1002/qua.20315	journal	October 2004
Functional designed to include surface effects in self-consistent density functional theory Armiento, R.; Mattsson, A. E. Physical Review B, Vol. 72, Issue 8 https://doi.org/10.1103/PhysRevB.72.085108	journal	August 2005
Van der Waals Density Functional for Layered Structures Rydberg, H.; Dion, M.; Jacobson, N. Physical Review Letters, Vol. 91, Issue 12 https://doi.org/10.1103/PhysRevLett.91.126402	journal	September 2003
Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules Murray, Éamonn D.; Lee, Kyuho; Langreth, David C. Journal of Chemical Theory and Computation, Vol. 5, Issue 10 https://doi.org/10.1021/ct900365q	journal	August 2009
Tests of a ladder of density functionals for bulk solids and surfaces Staroverov, Viktor N.; Scuseria, Gustavo E.; Tao, Jianmin Physical Review B, Vol. 69, Issue 7 https://doi.org/10.1103/PhysRevB.69.075102	journal	February 2004
Giant LO-TO splittings in perovskite ferroelectrics Zhong, W.; King-Smith, R. D.; Vanderbilt, David Physical Review Letters, Vol. 72, Issue 22 https://doi.org/10.1103/PhysRevLett.72.3618	journal	May 1994
Enhanced H₂ Adsorption in Isostructural Metal−Organic Frameworks with Open Metal Sites: Strong Dependence of the Binding Strength on Metal Ions Zhou, Wei; Wu, Hui; Yildirim, Taner Journal of the American Chemical Society, Vol. 130, Issue 46, p. 15268-15269 https://doi.org/10.1021/ja807023q	journal	November 2008
Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces Carrasco, Javier; Liu, Wei; Michaelides, Angelos The Journal of Chemical Physics, Vol. 140, Issue 8 https://doi.org/10.1063/1.4866175	journal	February 2014
Functional Ion Defects in Transition Metal Oxides Kalinin, S. V.; Spaldin, N. A. Science, Vol. 341, Issue 6148 https://doi.org/10.1126/science.1243098	journal	August 2013
Generalized gradient approximation for the exchange-correlation hole of a many-electron system Perdew, John P.; Burke, Kieron; Wang, Yue Physical Review B, Vol. 54, Issue 23 https://doi.org/10.1103/PhysRevB.54.16533	journal	December 1996
Highly ordered structures and submolecular scanning tunnelling microscopy contrast of PTCDA and DM-PBDCI monolayers on Ag(111) and Ag(110) Glöckler, K.; Seidel, C.; Soukopp, A. Surface Science, Vol. 405, Issue 1 https://doi.org/10.1016/S0039-6028(97)00888-1	journal	May 1998
More accurate generalized gradient approximation for solids Wu, Zhigang; Cohen, R. E. Physical Review B, Vol. 73, Issue 23 https://doi.org/10.1103/PhysRevB.73.235116	journal	June 2006
Exchange-correlation energy of a metallic surface: Wave-vector analysis Langreth, David C.; Perdew, John P. Physical Review B, Vol. 15, Issue 6 https://doi.org/10.1103/PhysRevB.15.2884	journal	March 1977
Easily Implementable Nonlocal Exchange-Correlation Energy Functional Langreth, David C.; Mehl, M. J. Physical Review Letters, Vol. 47, Issue 6 https://doi.org/10.1103/PhysRevLett.47.446	journal	August 1981
Higher-accuracy van der Waals density functional Lee, Kyuho; Murray, Éamonn D.; Kong, Lingzhu Physical Review B, Vol. 82, Issue 8 https://doi.org/10.1103/PhysRevB.82.081101	journal	August 2010
Constraint Satisfaction in Local and Gradient Susceptibility Approximations: Application to a van der Waals Density Functional Dobson, John F.; Dinte, Bradley P. Physical Review Letters, Vol. 76, Issue 11 https://doi.org/10.1103/PhysRevLett.76.1780	journal	March 1996
Tractable nonlocal correlation density functionals for flat surfaces and slabs Rydberg, Henrik; Lundqvist, Bengt I.; Langreth, David C. Physical Review B, Vol. 62, Issue 11 https://doi.org/10.1103/PhysRevB.62.6997	journal	September 2000
Van der Waals density functional calculations of binding in molecular crystals Berland, Kristian; Borck, Øyvind; Hyldgaard, Per Computer Physics Communications, Vol. 182, Issue 9 https://doi.org/10.1016/j.cpc.2010.12.025	journal	September 2011
Zur Theorie und Systematik der Molekularkr�fte London, F. Zeitschrift f�r Physik, Vol. 63, Issue 3-4 https://doi.org/10.1007/BF01421741	journal	March 1930
van der Waals Interactions in Density-Functional Theory Andersson, Y.; Langreth, D. C.; Lundqvist, B. I. Physical Review Letters, Vol. 76, Issue 1 https://doi.org/10.1103/PhysRevLett.76.102	journal	January 1996
Accurate and simple analytic representation of the electron-gas correlation energy Perdew, John P.; Wang, Yue Physical Review B, Vol. 45, Issue 23, p. 13244-13249 https://doi.org/10.1103/PhysRevB.45.13244	journal	June 1992
Electronic structure at the perylene-tetracarboxylic acid dianhydride/Ag(111) interface studied with two-photon photoelectron spectroscopy Sachs, Sönke; Schwalb, Christian H.; Marks, Manuel The Journal of Chemical Physics, Vol. 131, Issue 14 https://doi.org/10.1063/1.3243851	journal	October 2009
Relevance of the Slowly Varying Electron Gas to Atoms, Molecules, and Solids Perdew, John P.; Constantin, Lucian A.; Sagvolden, Espen Physical Review Letters, Vol. 97, Issue 22 https://doi.org/10.1103/PhysRevLett.97.223002	journal	November 2006
The Chemistry and Applications of Metal-Organic Frameworks Furukawa, H.; Cordova, K. E.; O'Keeffe, M. Science, Vol. 341, Issue 6149, p. 1230444-1230444 https://doi.org/10.1126/science.1230444	journal	August 2013
Descriptions of exchange and correlation effects in inhomogeneous electron systems Gunnarsson, O.; Jonson, M.; Lundqvist, B. I. Physical Review B, Vol. 20, Issue 8 https://doi.org/10.1103/PhysRevB.20.3136	journal	October 1979
Comparison of van der Waals corrected and sparse-matter density functionals for the metal-free phthalocyanine/gold interface Lüder, Johann; Sanyal, Biplab; Eriksson, Olle Physical Review B, Vol. 89, Issue 4 https://doi.org/10.1103/PhysRevB.89.045416	journal	January 2014
Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs Jurečka, Petr; Šponer, Jiří; Černý, Jiří Physical Chemistry Chemical Physics, Vol. 8, Issue 17, p. 1985-1993 https://doi.org/10.1039/b600027d	journal	January 2006
Analysis of van der Waals density functional components: Binding and corrugation of benzene and C $_{60}$ on boron nitride and graphene Berland, Kristian; Hyldgaard, Per Physical Review B, Vol. 87, Issue 20 https://doi.org/10.1103/PhysRevB.87.205421	journal	May 2013

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