Comment on “Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0” [J. Chem. Phys. 136, 174103 (2012)]

Comment on "Communication: Benzene dimer--the free energy landscape" [J. Chem. Phys. 139, 201102 (2013)].

Comment on “Communication: Benzene dimer—The free energy landscape” [J. Chem. Phys. 139, 201102 (2013)] Ad van der Avoird,1 Rafał Podeszwa,2 Bernd Ensing,3 and Krzysztof Szalewicz4 1Theoretical Chemistry, Institute for Molecules and Materials, Radboud University Nijmegen, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands 2Institute of Chemistry, University of Silesia, Szkolna 9, 40-006 Kato...

Comment on "Elasticity of flexible and semiflexible polymers with extensible bonds in the Gibbs and Helmholtz ensembles" [J. Chem. Phys. 136, 154906 (2012)].

Comment on "Steady-state fluctuations of a genetic feedback loop: an exact solution" [J. Chem. Phys. 137, 035104 (2012)].

X iv :1 30 2. 51 28 v1 [ qbi o. SC ] 2 0 Fe b 20 13 Comment on “Steady-state fluctuations of a genetic feedback loop: an exact solution” [J. Chem. Phys. 137, 035104 (2012).] Guilherme C.P. Inoccentini, Alexandre F. Ramos, and José Eduardo M. Hornos a) Instituto de Matemática e Estat́ıstica, Universidade de São Paulo, Caixa Postal 66281, BR-05315-970 São Paulo, S.P., Brazil Escola de Artes, Ciênc...

Non-empirical improvement of PBE and its hybrid PBE0 for general description of molecular properties.

Imposition of the constraint that, for the hydrogen atom, the exchange energy cancels the Coulomb repulsion energy yields a non-empirical re-parameterization of the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) exchange-correlation energy functional, and of the related PBE hybrid (PBE0). The re-parameterization, which leads to an increase of the gradient contribution to ...

Accurate, Large-Scale and Affordable Hybrid-PBE0 Calculations with GPU-Accelerated Supercomputers

Performing high accuracy hybrid functional calculations for condensed matter systems containing a large number of atoms is at present computationally very demanding – when not out of reach – if high quality basis sets are used. We present a highly efficient multiple GPU implementation of the exact exchange operator which allows hybrid functional density-functional theory calculations with syste...