title: Dispersion Corrected Atom-Centered Potentials for Phosphorus.
abstract: Dispersion-corrected atom-centered potentials (DCACPs) for the element phosphorus were generated and tested for the BLYP, BP, and PBE generalized gradient approximations of the exchange-correlation functional. The accuracy and transferability of the DCACPs were tested by evaluating the interaction energy of different weakly bound molecular systems (P2, PH3, and PN dimers). These results were compared to reference CCSD(T) calculations and standard density functional theory (DFT). The DCACP were also tested in the case of condensed phase systems. Specifically, the density and cohesive energies of β-white and black phosphorus were estimated and compared to available experimental data. Our results show an overall strong improvement both at the qualitative and quantitative level, with respect to uncorrected generalized gradient approximation DFT results for all three functionals. In particular, BLYP-corrected results show the maximal transferability, reporting for all systems a deviation from CCSD(T) results of less than 1% in the predicted binding energies.
authors.affiliation: Departement für Chemie und Biochemie, Universität Bern, Freiestrasse 3, CH-3012 Bern, Switzerland, Department of Chemistry, New York University, 100 Washington Square East, Room 1001, New York, New York 10003-6688, and Laboratory of Computational Chemistry and Biochemistry, Institute of Chemical Sciences and Engineering, BCH 4109 Ecole Polytechnique Fédérale de Lausanne EPFL, CH-1015 Lausanne, Switzerland.
authors.forename: Michele
authors.initials: M
authors.lastname: Cascella
authors.affiliation: Departement für Chemie und Biochemie, Universität Bern, Freiestrasse 3, CH-3012 Bern, Switzerland, Department of Chemistry, New York University, 100 Washington Square East, Room 1001, New York, New York 10003-6688, and Laboratory of Computational Chemistry and Biochemistry, Institute of Chemical Sciences and Engineering, BCH 4109 Ecole Polytechnique Fédérale de Lausanne EPFL, CH-1015 Lausanne, Switzerland.
authors.forename: I-Chun
authors.initials: IC
authors.lastname: Lin
authors.affiliation: Departement für Chemie und Biochemie, Universität Bern, Freiestrasse 3, CH-3012 Bern, Switzerland, Department of Chemistry, New York University, 100 Washington Square East, Room 1001, New York, New York 10003-6688, and Laboratory of Computational Chemistry and Biochemistry, Institute of Chemical Sciences and Engineering, BCH 4109 Ecole Polytechnique Fédérale de Lausanne EPFL, CH-1015 Lausanne, Switzerland.
authors.forename: Ivano
authors.initials: I
authors.lastname: Tavernelli
authors.affiliation: Departement für Chemie und Biochemie, Universität Bern, Freiestrasse 3, CH-3012 Bern, Switzerland, Department of Chemistry, New York University, 100 Washington Square East, Room 1001, New York, New York 10003-6688, and Laboratory of Computational Chemistry and Biochemistry, Institute of Chemical Sciences and Engineering, BCH 4109 Ecole Polytechnique Fédérale de Lausanne EPFL, CH-1015 Lausanne, Switzerland.
authors.forename: Ursula
authors.initials: U
authors.lastname: Rothlisberger