We apply a range of density-functional-theory-based methods capable of describing van der Waals interactions with weakly bonded layered solids in order to investigate their accuracy for extended systems. The methods under investigation are the local-density approximation, semi-empirical force fields, non-local van der Waals density functionals and the random-phase approximation. We investigate the equilibrium geometries, elastic constants and binding energies of a large and diverse set of compounds and arrive at conclusions about the reliability of the different methods. The study also points to some directions of further development for the non-local van der Waals density functionals.
机构:
Univ Sao Paulo, Sao Carlos Inst Phys, POB 369, BR-13560970 Sao Carlos, SP, Brazil
Amazonas State Univ, BR-69050010 Manaus, AM, BrazilUniv Sao Paulo, Sao Carlos Inst Phys, POB 369, BR-13560970 Sao Carlos, SP, Brazil
Rego, Celso R. C.
Oliveira, Luiz N.
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Univ Sao Paulo, Sao Carlos Inst Phys, POB 369, BR-13560970 Sao Carlos, SP, BrazilUniv Sao Paulo, Sao Carlos Inst Phys, POB 369, BR-13560970 Sao Carlos, SP, Brazil
Oliveira, Luiz N.
Tereshchuk, Polina
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Univ Sao Paulo, Sao Carlos Inst Chem, BR-13560970 Sao Carlos, SP, BrazilUniv Sao Paulo, Sao Carlos Inst Phys, POB 369, BR-13560970 Sao Carlos, SP, Brazil
Tereshchuk, Polina
Da Silva, Juarez L. F.
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Univ Sao Paulo, Sao Carlos Inst Chem, BR-13560970 Sao Carlos, SP, BrazilUniv Sao Paulo, Sao Carlos Inst Phys, POB 369, BR-13560970 Sao Carlos, SP, Brazil
机构:
Penn State Univ, Dept Phys, University Pk, PA 16802 USA
Penn State Univ, Mat Res Inst, University Pk, PA 16802 USAPenn State Univ, Dept Chem Engn, University Pk, PA 16802 USA
Cole, Milton W.
Velegol, Darrell
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Penn State Univ, Dept Chem Engn, University Pk, PA 16802 USA
Penn State Univ, Mat Res Inst, University Pk, PA 16802 USAPenn State Univ, Dept Chem Engn, University Pk, PA 16802 USA
Velegol, Darrell
Kim, Hye-Young
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SE Louisiana Univ, Dept Chem & Phys, Hammond, LA 70402 USAPenn State Univ, Dept Chem Engn, University Pk, PA 16802 USA
Kim, Hye-Young
Lucas, Amand A.
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Fac Univ Notre Dame Paix, Lab Phys Solide, B-5000 Namur, BelgiumPenn State Univ, Dept Chem Engn, University Pk, PA 16802 USA
机构:
CSIC, Inst Ciencia Mat Madrid, E-28049 Madrid, Spain
Univ Cambridge, Dept Earth Sci, Cambridge CB2 3EQ, England
UPV, Ctr Fis Mat CFM CPM CSIC UPV EHU, Dept Fis Mat, Fac Quim, San Sebastian 20080, Spain
Donostia Int Phys Ctr, San Sebastian 20080, SpainCSIC, Inst Ciencia Mat Madrid, E-28049 Madrid, Spain
Santos, H.
Ayuela, A.
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UPV, Ctr Fis Mat CFM CPM CSIC UPV EHU, Dept Fis Mat, Fac Quim, San Sebastian 20080, Spain
Donostia Int Phys Ctr, San Sebastian 20080, SpainCSIC, Inst Ciencia Mat Madrid, E-28049 Madrid, Spain
Ayuela, A.
Chico, L.
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CSIC, Inst Ciencia Mat Madrid, E-28049 Madrid, SpainCSIC, Inst Ciencia Mat Madrid, E-28049 Madrid, Spain
Chico, L.
Artacho, Emilio
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Univ Cambridge, Dept Earth Sci, Cambridge CB2 3EQ, England
Nanogune, San Sebastian 20018, Spain
DIPC, San Sebastian 20018, Spain
Basque Fdn Sci, Bilbao 48011, Spain
Univ Cambridge, Cavendish Lab, Cambridge CB3 0HE, EnglandCSIC, Inst Ciencia Mat Madrid, E-28049 Madrid, Spain
机构:
Politecn Milan, Dept Phys, L NESS, Via Anzani 42, I-22100 Como, Italy
Univ Novi Sad, BioSense Inst, Dr Zorana Dindica 1, Novi Sad 21000, SerbiaPolitecn Milan, Dept Phys, L NESS, Via Anzani 42, I-22100 Como, Italy
Plackic, Aleksandra
Neubert, Tilmann J.
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Humboldt Univ, Sch Analyt Sci Adlershof SALSA, IRIS Adlershof, Unter Linden 6, D-10099 Berlin, Germany
Humboldt Univ, Dept Chem, Unter Linden 6, D-10099 Berlin, GermanyPolitecn Milan, Dept Phys, L NESS, Via Anzani 42, I-22100 Como, Italy
Neubert, Tilmann J.
Patel, Kishan
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Politecn Milan, Dept Phys, L NESS, Via Anzani 42, I-22100 Como, ItalyPolitecn Milan, Dept Phys, L NESS, Via Anzani 42, I-22100 Como, Italy
Patel, Kishan
Kuhl, Michel
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Humboldt Univ, Sch Analyt Sci Adlershof SALSA, IRIS Adlershof, Unter Linden 6, D-10099 Berlin, Germany
Humboldt Univ, Dept Chem, Unter Linden 6, D-10099 Berlin, GermanyPolitecn Milan, Dept Phys, L NESS, Via Anzani 42, I-22100 Como, Italy
Kuhl, Michel
Watanabe, Kenji
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Natl Inst Mat Sci NIMS, 1-1 Namiki, Tsukuba 3050044, JapanPolitecn Milan, Dept Phys, L NESS, Via Anzani 42, I-22100 Como, Italy
Watanabe, Kenji
Taniguchi, Takashi
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机构:
Natl Inst Mat Sci NIMS, 1-1 Namiki, Tsukuba 3050044, JapanPolitecn Milan, Dept Phys, L NESS, Via Anzani 42, I-22100 Como, Italy
Taniguchi, Takashi
Zurutuza, Amaia
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机构:
Graphenea Semicond SLU, Mikeletegi Pasealekua 83, San Sebastian 20009, SpainPolitecn Milan, Dept Phys, L NESS, Via Anzani 42, I-22100 Como, Italy
Zurutuza, Amaia
Sordan, Roman
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Politecn Milan, Dept Phys, L NESS, Via Anzani 42, I-22100 Como, ItalyPolitecn Milan, Dept Phys, L NESS, Via Anzani 42, I-22100 Como, Italy
Sordan, Roman
Balasubramanian, Kannan
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机构:
Humboldt Univ, Sch Analyt Sci Adlershof SALSA, IRIS Adlershof, Unter Linden 6, D-10099 Berlin, Germany
Humboldt Univ, Dept Chem, Unter Linden 6, D-10099 Berlin, GermanyPolitecn Milan, Dept Phys, L NESS, Via Anzani 42, I-22100 Como, Italy