{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,11]],"date-time":"2026-01-11T05:51:41Z","timestamp":1768110701512,"version":"3.49.0"},"reference-count":93,"publisher":"MDPI AG","issue":"1","license":[{"start":{"date-parts":[[2018,1,25]],"date-time":"2018-01-25T00:00:00Z","timestamp":1516838400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Computation"],"abstract":"<jats:p>We extend the SG4 generalized gradient approximation, developed for covalent and ionic solids with a nonlocal van der Waals functional. The resulting SG4-rVV10m functional is tested, considering two possible parameterizations, for various kinds of bulk solids including layered materials and molecular crystals as well as regular bulk materials. The results are compared to those of similar methods, PBE + rVV10L and rVV10. In most cases, SG4-rVV10m yields a quite good description of systems (from iono-covalent to hydrogen-bond and dispersion interactions), being competitive with PBE + rVV10L and rVV10 for dispersion-dominated systems and slightly superior for iono-covalent ones. Thus, it shows a promising applicability for solid-state applications. In a few cases, however, overbinding is observed. This is analysed in terms of gradient contributions to the functional.<\/jats:p>","DOI":"10.3390\/computation6010007","type":"journal-article","created":{"date-parts":[[2018,1,25]],"date-time":"2018-01-25T12:25:49Z","timestamp":1516883149000},"page":"7","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":18,"title":["Solid-State Testing of a Van-Der-Waals-Corrected Exchange-Correlation Functional Based on the Semiclassical Atom Theory"],"prefix":"10.3390","volume":"6","author":[{"given":"Aleksandr","family":"Terentjev","sequence":"first","affiliation":[{"name":"Donostia International Physics Center (DIPC), E-20018 Donostia, Basque Country, Spain"},{"name":"CIC nanoGUNE, Tolosa Hiribidea 76, E-20018 Donostia, Basque Country, Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Pietro","family":"Cortona","sequence":"additional","affiliation":[{"name":"Laboratoire Structures, Propri\u00e9t\u00e9s et Mod\u00e9lisation des Solides, CNRS UMR 8580, CentraleSup\u00e9lec, Grande Voie des Vignes, F-92295 Ch\u00e2tenay-Malabry, France"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8923-3203","authenticated-orcid":false,"given":"Lucian","family":"Constantin","sequence":"additional","affiliation":[{"name":"Center for Biomolecular Nanotechnologies @UNILE, Istituto Italiano di Tecnologia, Via Barsanti, I-73010 Arnesano, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jos\u00e9","family":"Pitarke","sequence":"additional","affiliation":[{"name":"Donostia International Physics Center (DIPC), E-20018 Donostia, Basque Country, Spain"},{"name":"CIC nanoGUNE, Tolosa Hiribidea 76, E-20018 Donostia, Basque Country, Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0940-8830","authenticated-orcid":false,"given":"Fabio","family":"Della Sala","sequence":"additional","affiliation":[{"name":"Center for Biomolecular Nanotechnologies @UNILE, Istituto Italiano di Tecnologia, Via Barsanti, I-73010 Arnesano, Italy"},{"name":"Institute for Microelectronics and Microsystems (CNR-IMM), Via Monteroni, Campus Unisalento, I-73100 Lecce, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3990-669X","authenticated-orcid":false,"given":"Eduardo","family":"Fabiano","sequence":"additional","affiliation":[{"name":"Center for Biomolecular Nanotechnologies @UNILE, Istituto Italiano di Tecnologia, Via Barsanti, I-73010 Arnesano, Italy"},{"name":"Institute for Microelectronics and Microsystems (CNR-IMM), Via Monteroni, Campus Unisalento, I-73100 Lecce, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2018,1,25]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"2054","DOI":"10.1002\/adfm.201403029","article-title":"Current Understanding of Van der Waals Effects in Realistic Materials","volume":"25","author":"Tkatchenko","year":"2015","journal-title":"Adv. Funct. Mater."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"4714","DOI":"10.1021\/acs.chemrev.6b00446","article-title":"First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications","volume":"117","author":"Hermann","year":"2017","journal-title":"Chem. Rev."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"213202","DOI":"10.1088\/0953-8984\/26\/21\/213202","article-title":"Many-body van der Waals interactions in molecules and condensed matter","volume":"26","author":"DiStasio","year":"2014","journal-title":"J. Phys. Condens. Matter"},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"1887","DOI":"10.1103\/RevModPhys.82.1887","article-title":"Long range interactions in nanoscale science","volume":"82","author":"French","year":"2010","journal-title":"Rev. Mod. Phys."},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"e1294","DOI":"10.1002\/wcms.1294","article-title":"First-principles modeling of molecular crystals: Structures and stabilities, temperature and pressure","volume":"7","author":"Hoja","year":"2017","journal-title":"Wiley Interdiscip. Rev. Comput. Mol. Sci."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"5113","DOI":"10.1021\/jp508971m","article-title":"Water Dispersion Interactions Strongly Influence Simulated Structural Properties of Disordered Protein States","volume":"119","author":"Piana","year":"2015","journal-title":"J. Phys. Chem. B"},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"9145","DOI":"10.1021\/acsnano.6b04276","article-title":"Dominance of Dispersion Interactions and Entropy over Electrostatics in Determining the Wettability and Friction of Two-Dimensional MoS2 Surfaces","volume":"10","author":"Sresht","year":"2016","journal-title":"ACS Nano"},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"6629","DOI":"10.1002\/anie.201301938","article-title":"Many-Body Dispersion Interactions in Molecular Crystal Polymorphism","volume":"52","author":"Marom","year":"2013","journal-title":"Angew. Chem. Int. Ed."},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"055701","DOI":"10.1103\/PhysRevLett.113.055701","article-title":"Role of Dispersion Interactions in the Polymorphism and Entropic Stabilization of the Aspirin Crystal","volume":"113","author":"Reilly","year":"2014","journal-title":"Phys. Rev. Lett."},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"1006","DOI":"10.1038\/nchem.1779","article-title":"How much do van der Waals dispersion forces contribute to molecular recognition in solution?","volume":"5","author":"Yang","year":"2013","journal-title":"Nat. Chem."},{"key":"ref_11","doi-asserted-by":"crossref","unstructured":"Grimme, S. (2014). Dispersion Interaction and Chemical Bonding. The Chemical Bond, Wiley-VCH Verlag GmbH & Co., KGaA.","DOI":"10.1002\/9783527664658.ch16"},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"16031","DOI":"10.1039\/c3cp52293h","article-title":"Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase","volume":"15","author":"Grimme","year":"2013","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"1764","DOI":"10.1039\/C4CC06722C","article-title":"Using dispersion-corrected density functional theory to understand supramolecular binding thermodynamics","volume":"51","author":"Antony","year":"2015","journal-title":"Chem. Commun."},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"12274","DOI":"10.1002\/anie.201503476","article-title":"London Dispersion in Molecular Chemistry\u2014Reconsidering Steric Effects","volume":"54","author":"Wagner","year":"2015","journal-title":"Angew. Chem. Int. Ed."},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"597","DOI":"10.1021\/cr940396v","article-title":"Strong Closed-Shell Interactions in Inorganic Chemistry","volume":"97","year":"1997","journal-title":"Chem. Rev."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"88","DOI":"10.1007\/s00214-017-2120-0","article-title":"Dispersion corrections applied to the TCA family of exchange-correlation functionals","volume":"136","author":"Fabiano","year":"2017","journal-title":"Theor. Chem. Acc."},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"1785","DOI":"10.1021\/jz500755u","article-title":"Accurate Modeling of Organic Molecular Crystals by Dispersion-Corrected Density Functional Tight Binding (DFTB)","volume":"5","author":"Brandenburg","year":"2014","journal-title":"J. Phys. Chem. Lett."},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"3208","DOI":"10.1021\/ar500144s","article-title":"Understanding Molecular Crystals with Dispersion-Inclusive Density Functional Theory: Pairwise Corrections and Beyond","volume":"47","author":"Kronik","year":"2014","journal-title":"Acc. Chem. Res."},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"165109","DOI":"10.1103\/PhysRevB.86.165109","article-title":"Van der Waals density functional for solids","volume":"86","year":"2012","journal-title":"Phys. Rev. B"},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"235502","DOI":"10.1103\/PhysRevLett.108.235502","article-title":"Van der Waals bonding in layered compounds from advanced density-functional first-principles calculations","volume":"108","author":"Gulans","year":"2012","journal-title":"Phys. Rev. Lett."},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"074708","DOI":"10.1063\/1.4893329","article-title":"Testing several recent van der Waals density functionals for layered structures","volume":"141","year":"2014","journal-title":"J. Chem. Phys."},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"A1133","DOI":"10.1103\/PhysRev.140.A1133","article-title":"Self-consistent equations including exchange and correlation effects","volume":"140","author":"Kohn","year":"1965","journal-title":"Phys. Rev."},{"key":"ref_23","unstructured":"Dykstra, C.E., Frenking, G., Kim, K.S., and Scuseria, G.E. (2005). Progress in the development of exchange-correlation functionals. Theory and Application of Computational Chemistry: The First 40 Years, Elsevier."},{"key":"ref_24","first-page":"1641","article-title":"Kinetic-energy-density dependent semilocal exchange-correlation functionals","volume":"22","author":"Fabiano","year":"2016","journal-title":"Int. J. Quantum Chem."},{"key":"ref_25","first-page":"20130270","article-title":"Density functional theory in the solid state","volume":"372","author":"Hasnip","year":"2014","journal-title":"Philos. Trans. Ser. A Math. Phys. Eng. Sci."},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"045126","DOI":"10.1103\/PhysRevB.93.045126","article-title":"Semiclassical atom theory applied to solid-state physics","volume":"93","author":"Constantin","year":"2016","journal-title":"Phys. Rev. B"},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"204120","DOI":"10.1063\/1.4948636","article-title":"Rungs 1 to 4 of DFT Jacob\u2019s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids","volume":"144","author":"Tran","year":"2016","journal-title":"J. Chem. Phys."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"075102","DOI":"10.1103\/PhysRevB.69.075102","article-title":"Tests of a ladder of density functionals for bulk solids and surfaces","volume":"69","author":"Staroverov","year":"2004","journal-title":"Phys. Rev. B"},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"2791","DOI":"10.1007\/s00894-012-1646-2","article-title":"Assessing modern GGA functionals for solids","volume":"19","author":"Labat","year":"2013","journal-title":"J. Mol. Model."},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"084107","DOI":"10.1063\/1.3545971","article-title":"Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals","volume":"134","author":"Burns","year":"2011","journal-title":"J. Chem. Phys."},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"3944","DOI":"10.1021\/ct2005616","article-title":"Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals","volume":"7","author":"Marom","year":"2011","journal-title":"J. Chem. Theory Comput."},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"3217","DOI":"10.1021\/ar400303a","article-title":"Minimizing Density Functional Failures for Non-Covalent Interactions Beyond van der Waals Complexes","volume":"47","author":"Corminboeuf","year":"2014","journal-title":"Acc. Chem. Res."},{"key":"ref_33","doi-asserted-by":"crossref","unstructured":"DiLabio, G.A., and Otero-de-la Roza, A. (2016). Noncovalent Interactions in Density Functional Theory. Reviews in Computational Chemistry, John Wiley & Sons, Inc.","DOI":"10.1002\/9781119148739.ch1"},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"211","DOI":"10.1002\/wcms.30","article-title":"Density functional theory with London dispersion corrections","volume":"1","author":"Grimme","year":"2011","journal-title":"Wiley Interdiscip. Rev. Comput. Mol. Sci."},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"3289","DOI":"10.1039\/C5SC00410A","article-title":"Van der Waals dispersion interactions in molecular materials: Beyond pairwise additivity","volume":"6","author":"Reilly","year":"2015","journal-title":"Chem. Sci."},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"515","DOI":"10.1063\/1.1424928","article-title":"Empirical correction to density functional theory for van der Waals interactions","volume":"116","author":"Wu","year":"2002","journal-title":"J. Chem. Phys."},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"024101","DOI":"10.1063\/1.1949201","article-title":"A post-Hartree\u2013Fock model of intermolecular interactions","volume":"123","author":"Johnson","year":"2005","journal-title":"J. Chem. Phys."},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"1463","DOI":"10.1002\/jcc.20078","article-title":"Accurate description of van der Waals complexes by density functional theory including empirical corrections","volume":"25","author":"Grimme","year":"2004","journal-title":"J. Comput. Chem."},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"1787","DOI":"10.1002\/jcc.20495","article-title":"Semiempirical GGA-type density functional constructed with a long-range dispersion correction","volume":"27","author":"Grimme","year":"2006","journal-title":"J. Comput. Chem."},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"154104","DOI":"10.1063\/1.3382344","article-title":"A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu","volume":"132","author":"Grimme","year":"2010","journal-title":"J. Chem. Phys."},{"key":"ref_41","doi-asserted-by":"crossref","first-page":"073005","DOI":"10.1103\/PhysRevLett.102.073005","article-title":"Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data","volume":"102","author":"Tkatchenko","year":"2009","journal-title":"Phys. Rev. Lett."},{"key":"ref_42","doi-asserted-by":"crossref","first-page":"599","DOI":"10.1002\/qua.20315","article-title":"Van der Waals density functional theory with applications","volume":"101","author":"Langreth","year":"2005","journal-title":"Int. J. Quantum Chem."},{"key":"ref_43","doi-asserted-by":"crossref","first-page":"063004","DOI":"10.1103\/PhysRevLett.103.063004","article-title":"Nonlocal van der Waals Density Functional Made Simple","volume":"103","author":"Vydrov","year":"2009","journal-title":"Phys. Rev. Lett."},{"key":"ref_44","doi-asserted-by":"crossref","first-page":"244103","DOI":"10.1063\/1.3521275","article-title":"Nonlocal van der Waals density functional: The simpler the better","volume":"133","author":"Vydrov","year":"2010","journal-title":"J. Chem. Phys."},{"key":"ref_45","doi-asserted-by":"crossref","unstructured":"Calbo, J., Ort\u00ed, E., Sancho-Garc\u00eda, J.C., and Arag\u00f3, J. (2015). Chapter Two\u2014The Nonlocal Correlation Density Functional VV10: A Successful Attempt to Accurately Capture Noncovalent Interactions, Elsevier. Annual Reports in Computational Chemistry.","DOI":"10.1016\/bs.arcc.2015.09.002"},{"key":"ref_46","doi-asserted-by":"crossref","first-page":"066501","DOI":"10.1088\/0034-4885\/78\/6\/066501","article-title":"Van der Waals forces in density functional theory: A review of the vdW-DF method","volume":"78","author":"Berland","year":"2015","journal-title":"Rep. Prog. Phys."},{"key":"ref_47","doi-asserted-by":"crossref","first-page":"054102","DOI":"10.1103\/PhysRevB.96.054103","article-title":"Simple way to apply nonlocal van der Waals functionals within all-electron methods","volume":"96","author":"Tran","year":"2017","journal-title":"Phys. Rev. B"},{"key":"ref_48","doi-asserted-by":"crossref","first-page":"195131","DOI":"10.1103\/PhysRevB.83.195131","article-title":"Van der Waals density functionals applied to solids","volume":"83","author":"Bowler","year":"2011","journal-title":"Phys. Rev. B"},{"key":"ref_49","doi-asserted-by":"crossref","first-page":"035412","DOI":"10.1103\/PhysRevB.89.035412","article-title":"Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional","volume":"89","author":"Berland","year":"2014","journal-title":"Phys. Rev. B"},{"key":"ref_50","doi-asserted-by":"crossref","first-page":"246401","DOI":"10.1103\/PhysRevLett.92.246401","article-title":"Van der Waals density functional for general geometries","volume":"92","author":"Dion","year":"2004","journal-title":"Phys. Rev. Lett."},{"key":"ref_51","doi-asserted-by":"crossref","first-page":"125112","DOI":"10.1103\/PhysRevB.88.125112","article-title":"Construction of a general semilocal exchange-correlation hole model: Application to nonempirical meta-GGA functionals","volume":"88","author":"Constantin","year":"2013","journal-title":"Phys. Rev. B"},{"key":"ref_52","doi-asserted-by":"crossref","unstructured":"Vydrov, O.A., and Van Voorhis, T. (2012). Nonlocal van der Waals density functionals based on local response models. Fundamentals of Time-Dependent Density Functional Theory, Springer.","DOI":"10.1007\/978-3-642-23518-4_23"},{"key":"ref_53","doi-asserted-by":"crossref","first-page":"096102","DOI":"10.1103\/PhysRevLett.103.096102","article-title":"Efficient implementation of a van der Waals density functional: Application to double-wall carbon nanotubes","volume":"103","author":"Soler","year":"2009","journal-title":"Phys. Rev. Lett."},{"key":"ref_54","doi-asserted-by":"crossref","first-page":"041108","DOI":"10.1103\/PhysRevB.87.041108","article-title":"Nonlocal van der Waals density functional made simple and efficient","volume":"87","author":"Sabatini","year":"2013","journal-title":"Phys. Rev. B"},{"key":"ref_55","first-page":"041005","article-title":"Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation","volume":"6","author":"Peng","year":"2016","journal-title":"Phys. Rev. X"},{"key":"ref_56","doi-asserted-by":"crossref","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","article-title":"Generalized gradient approximation made simple","volume":"77","author":"Perdew","year":"1996","journal-title":"Phys. Rev. Lett."},{"key":"ref_57","doi-asserted-by":"crossref","first-page":"081105","DOI":"10.1103\/PhysRevB.95.081105","article-title":"Rehabilitation of the Perdew\u2013Burke\u2013Ernzerhof generalized gradient approximation for layered materials","volume":"95","author":"Peng","year":"2017","journal-title":"Phys. Rev. B"},{"key":"ref_58","doi-asserted-by":"crossref","first-page":"136406","DOI":"10.1103\/PhysRevLett.100.136406","article-title":"Restoring the density-gradient expansion for exchange in solids and surfaces","volume":"100","author":"Perdew","year":"2008","journal-title":"Phys. Rev. Lett."},{"key":"ref_59","doi-asserted-by":"crossref","first-page":"075126","DOI":"10.1103\/PhysRevB.79.075126","article-title":"Exchange-correlation hole of a generalized gradient approximation for solids and surfaces","volume":"79","author":"Constantin","year":"2009","journal-title":"Phys. Rev. B"},{"key":"ref_60","doi-asserted-by":"crossref","first-page":"041120","DOI":"10.1103\/PhysRevB.91.041120","article-title":"Gradient-dependent upper bound for the exchange-correlation energy and application to density functional theory","volume":"91","author":"Constantin","year":"2015","journal-title":"Phys. Rev. B"},{"key":"ref_61","doi-asserted-by":"crossref","first-page":"139","DOI":"10.1007\/s00214-015-1740-5","article-title":"Assessment of the TCA functional in computational chemistry and solid-state physics","volume":"134","author":"Fabiano","year":"2015","journal-title":"Theor. Chem. Acc."},{"key":"ref_62","doi-asserted-by":"crossref","first-page":"235116","DOI":"10.1103\/PhysRevB.73.235116","article-title":"More accurate generalized gradient approximation for solids","volume":"73","author":"Wu","year":"2006","journal-title":"Phys. Rev. B"},{"key":"ref_63","doi-asserted-by":"crossref","first-page":"11814","DOI":"10.1021\/jp106469x","article-title":"Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections","volume":"114","author":"Hafner","year":"2010","journal-title":"J. Phys. Chem. A"},{"key":"ref_64","doi-asserted-by":"crossref","first-page":"155107","DOI":"10.1103\/PhysRevB.79.155107","article-title":"Assessing the performance of recent density functionals for bulk solids","volume":"79","author":"Csonka","year":"2009","journal-title":"Phys. Rev. B"},{"key":"ref_65","doi-asserted-by":"crossref","first-page":"214102","DOI":"10.1103\/PhysRevB.87.214102","article-title":"Lattice constants and cohesive energies of alkali, alkaline-earth, and transition metals: Random phase approximation and density functional theory results","volume":"87","author":"Schimka","year":"2013","journal-title":"Phys. Rev. B"},{"key":"ref_66","doi-asserted-by":"crossref","first-page":"233102","DOI":"10.1103\/PhysRevB.81.233102","article-title":"Long-range van der Waals attraction and alkali-metal lattice constants","volume":"81","author":"Tao","year":"2010","journal-title":"Phys. Rev. B"},{"key":"ref_67","doi-asserted-by":"crossref","first-page":"1503","DOI":"10.1021\/ct200618b","article-title":"An assessment of the vdW-TS method for extended systems","volume":"8","author":"Voora","year":"2012","journal-title":"J. Chem. Theory Comput."},{"key":"ref_68","doi-asserted-by":"crossref","first-page":"537","DOI":"10.1063\/1.1475333","article-title":"Enthalpies of sublimation of organic and organometallic compounds. 1910\u20132001","volume":"31","author":"Chickos","year":"2002","journal-title":"J. Phys. Chem. Ref. Data"},{"key":"ref_69","doi-asserted-by":"crossref","first-page":"3733","DOI":"10.1021\/ct200541h","article-title":"Accurate molecular crystal lattice energies from a fragment QM\/MM approach with on-the-fly ab initio force field parametrization","volume":"7","author":"Wen","year":"2011","journal-title":"J. Chem. Theory Comput."},{"key":"ref_70","doi-asserted-by":"crossref","first-page":"024705","DOI":"10.1063\/1.4812819","article-title":"Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals","volume":"139","author":"Reilly","year":"2013","journal-title":"J. Chem. Phys."},{"key":"ref_71","doi-asserted-by":"crossref","first-page":"7615","DOI":"10.1021\/jp501237c","article-title":"DFT-D3 study of some molecular crystals","volume":"118","author":"Moellmann","year":"2014","journal-title":"J. Phys. Chem. C"},{"key":"ref_72","doi-asserted-by":"crossref","first-page":"035117","DOI":"10.1103\/PhysRevB.84.035117","article-title":"Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method","volume":"84","author":"Sun","year":"2011","journal-title":"Phys. Rev. B"},{"key":"ref_73","doi-asserted-by":"crossref","first-page":"115126","DOI":"10.1103\/PhysRevB.81.115126","article-title":"Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids","volume":"81","author":"Harl","year":"2010","journal-title":"Phys. Rev. B"},{"key":"ref_74","doi-asserted-by":"crossref","first-page":"024116","DOI":"10.1063\/1.3524336","article-title":"Improved hybrid functional for solids: The HSEsol functional","volume":"134","author":"Schimka","year":"2011","journal-title":"J. Chem. Phys."},{"key":"ref_75","doi-asserted-by":"crossref","first-page":"3832","DOI":"10.1021\/ct500532v","article-title":"Bulk properties of transition metals: A challenge for the design of universal density functionals","volume":"10","author":"Janthon","year":"2014","journal-title":"J. Chem. Theory Comput."},{"key":"ref_76","doi-asserted-by":"crossref","first-page":"1985","DOI":"10.1039\/B600027D","article-title":"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","volume":"8","author":"Hobza","year":"2006","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_77","doi-asserted-by":"crossref","first-page":"194102","DOI":"10.1063\/1.3659142","article-title":"Basis set convergence of the coupled-cluster correction, \u03b4MP2CCSD(T): Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases","volume":"135","author":"Marshall","year":"2011","journal-title":"J. Chem. Phys."},{"key":"ref_78","unstructured":"TURBOMOLE (2011). TURBOMOLE, V7.0, TURBOMOLE GmbH. Available online: http:\/\/www.turbomole.com."},{"key":"ref_79","doi-asserted-by":"crossref","first-page":"91","DOI":"10.1002\/wcms.1162","article-title":"Turbomole","volume":"4","author":"Furche","year":"2014","journal-title":"Wiley Interdiscip. Rev. Comput. Mol. Sci."},{"key":"ref_80","doi-asserted-by":"crossref","first-page":"5829","DOI":"10.1063\/1.467146","article-title":"Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr","volume":"100","author":"Huber","year":"1994","journal-title":"J. Chem. Phys."},{"key":"ref_81","doi-asserted-by":"crossref","first-page":"3297","DOI":"10.1039\/b508541a","article-title":"Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy","volume":"7","author":"Weigend","year":"2005","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_82","doi-asserted-by":"crossref","first-page":"395502","DOI":"10.1088\/0953-8984\/21\/39\/395502","article-title":"QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials","volume":"21","author":"Giannozzi","year":"2009","journal-title":"J. Phys. Condens. Matter"},{"key":"ref_83","doi-asserted-by":"crossref","first-page":"244","DOI":"10.1073\/pnas.30.9.244","article-title":"The Compressibility of Media under Extreme Pressures","volume":"30","author":"Murnaghan","year":"1944","journal-title":"Proc. Natl. Acad. Sci. USA"},{"key":"ref_84","doi-asserted-by":"crossref","first-page":"17953","DOI":"10.1103\/PhysRevB.50.17953","article-title":"Projector augmented-wave method","volume":"50","year":"1994","journal-title":"Phys. Rev. B"},{"key":"ref_85","doi-asserted-by":"crossref","first-page":"329","DOI":"10.1016\/S0010-4655(00)00244-7","article-title":"A Projector Augmented Wave (PAW) code for electronic structure calculations, Part I: Atompaw for generating atom-centered functions","volume":"135","author":"Holzwarth","year":"2001","journal-title":"Comput. Phys. Commun."},{"key":"ref_86","unstructured":"(2017, August 30). Home ABINIT. Available online: https:\/www.\/abinit.org."},{"key":"ref_87","doi-asserted-by":"crossref","first-page":"2272","DOI":"10.1016\/j.cpc.2012.05.007","article-title":"Libxc: A library of exchange and correlation functionals for density functional theory","volume":"183","author":"Marques","year":"2012","journal-title":"Comput. Phys. Commun."},{"key":"ref_88","doi-asserted-by":"crossref","first-page":"5567","DOI":"10.1021\/acs.chemrev.5b00648","article-title":"Modeling Polymorphic Molecular Crystals with Electronic Structure Theory","volume":"116","author":"Beran","year":"2016","journal-title":"Chem. Rev."},{"key":"ref_89","doi-asserted-by":"crossref","first-page":"263201","DOI":"10.1103\/PhysRevLett.103.263201","article-title":"Dispersionless Density Functional Theory","volume":"103","author":"Pernal","year":"2009","journal-title":"Phys. Rev. Lett."},{"key":"ref_90","doi-asserted-by":"crossref","first-page":"7921","DOI":"10.1063\/1.475105","article-title":"Describing van der Waals Interaction in diatomic molecules with generalized gradient approximations: The role of the exchange functional","volume":"107","author":"Zhang","year":"1997","journal-title":"J. Chem. Phys."},{"key":"ref_91","doi-asserted-by":"crossref","first-page":"7818","DOI":"10.1021\/jp970586k","article-title":"Comparative Study of Benzene\u22efX (X = O2, N2, CO) Complexes Using Density Functional Theory: The Importance of an Accurate Exchange-Correlation Energy Density at High Reduced Density Gradients","volume":"101","author":"Wesolowski","year":"1997","journal-title":"J. Phys. Chem. A"},{"key":"ref_92","doi-asserted-by":"crossref","first-page":"685","DOI":"10.1073\/pnas.1423145112","article-title":"Semilocal density functional obeying a strongly tightened bound for exchange","volume":"112","author":"Sun","year":"2015","journal-title":"Proc. Natl. Acad. Sci. USA"},{"key":"ref_93","doi-asserted-by":"crossref","first-page":"6498","DOI":"10.1021\/ja100936w","article-title":"Revealing Noncovalent Interactions","volume":"132","author":"Johnson","year":"2010","journal-title":"J. Am. Chem. Soc."}],"container-title":["Computation"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/2079-3197\/6\/1\/7\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,11]],"date-time":"2025-10-11T14:52:29Z","timestamp":1760194349000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/2079-3197\/6\/1\/7"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2018,1,25]]},"references-count":93,"journal-issue":{"issue":"1","published-online":{"date-parts":[[2018,3]]}},"alternative-id":["computation6010007"],"URL":"https:\/\/doi.org\/10.3390\/computation6010007","relation":{},"ISSN":["2079-3197"],"issn-type":[{"value":"2079-3197","type":"electronic"}],"subject":[],"published":{"date-parts":[[2018,1,25]]}}}