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Items: 1 to 20 of 151

1.

Communication: Singularity-free hybrid functional with a Gaussian-attenuating exact exchange in a plane-wave basis.

Song JW, Giorgi G, Yamashita K, Hirao K.

J Chem Phys. 2013 Jun 28;138(24):241101. doi: 10.1063/1.4811775.

PMID:
23822220
2.

Gaussian attenuation hybrid scheme applied to the Ernzerhof-Perdew exchange hole model (Gau-PBEh).

Song JW, Yamashita K, Hirao K.

J Chem Phys. 2012 Dec 28;137(24):244105. doi: 10.1063/1.4772401.

PMID:
23277926
3.

Efficient method of evaluation for Gaussian Hartree-Fock exchange operator for Gau-PBE functional.

Song JW, Hirao K.

J Chem Phys. 2015 Jul 14;143(2):024102. doi: 10.1063/1.4923264.

PMID:
26178085
4.

The Perdew-Burke-Ernzerhof exchange-correlation functional applied to the G2-1 test set using a plane-wave basis set.

Paier J, Hirschl R, Marsman M, Kresse G.

J Chem Phys. 2005 Jun 15;122(23):234102.

PMID:
16008425
5.
6.

CO adsorption on metal surfaces: a hybrid density functional study with plane wave basis set (abstract only).

Stroppa A.

J Phys Condens Matter. 2008 Feb 13;20(6):064205. doi: 10.1088/0953-8984/20/6/064205. Epub 2008 Jan 24.

PMID:
21693867
7.

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

del Campo JM, Gázquez JL, Trickey SB, Vela A.

J Chem Phys. 2012 Mar 14;136(10):104108. doi: 10.1063/1.3691197.

PMID:
22423829
8.

Analysis of the Heyd-Scuseria-Ernzerhof density functional parameter space.

Moussa JE, Schultz PA, Chelikowsky JR.

J Chem Phys. 2012 May 28;136(20):204117. doi: 10.1063/1.4722993.

PMID:
22667550
9.

A comparison of geometric parameters from PBE-based doubly hybrid density functionals PBE0-DH, PBE0-2, and xDH-PBE0.

Su NQ, Adamo C, Xu X.

J Chem Phys. 2013 Nov 7;139(17):174106. doi: 10.1063/1.4827024.

PMID:
24206286
10.
11.

Singularity Correction for Long-Range-Corrected Density Functional Theory with Plane-Wave Basis Sets.

Kawashima Y, Hirao K.

J Phys Chem A. 2017 Mar 9;121(9):2035-2045. doi: 10.1021/acs.jpca.7b00162. Epub 2017 Feb 24.

PMID:
28199126
13.

Modeling bulk and surface Pt using the "Gaussian and plane wave" density functional theory formalism: validation and comparison to k-point plane wave calculations.

Santarossa G, Vargas A, Iannuzzi M, Pignedoli CA, Passerone D, Baiker A.

J Chem Phys. 2008 Dec 21;129(23):234703. doi: 10.1063/1.3037227.

PMID:
19102548
15.

Parallel implementation of Γ-point pseudopotential plane-wave DFT with exact exchange.

Bylaska EJ, Tsemekhman K, Baden SB, Weare JH, Jonsson H.

J Comput Chem. 2011 Jan 15;32(1):54-69. doi: 10.1002/jcc.21598.

PMID:
20607748
17.

Determining the role of the underlying orbital-dependence of PBE0-DH and PBE-QIDH double-hybrid density functionals.

Sancho-García JC, Pérez-Jiménez ÁJ, Savarese M, Brémond É, Adamo JC.

J Comput Chem. 2017 Apr 10. doi: 10.1002/jcc.24788. [Epub ahead of print]

PMID:
28394021
18.

Applicability of density functional theory in reproducing accurate vibrational spectra of surface bound species.

Matanović I, Atanassov P, Kiefer B, Garzon FH, Henson NJ.

J Comput Chem. 2014 Oct 5;35(26):1921-9. doi: 10.1002/jcc.23707. Epub 2014 Aug 28.

PMID:
25164265
19.

Random phase approximation with second-order screened exchange for current-carrying atomic states.

Zhu W, Zhang L, Trickey SB.

J Chem Phys. 2016 Dec 14;145(22):224106.

PMID:
27984916
20.

Benchmarking the Starting Points of the GW Approximation for Molecules.

Bruneval F, Marques MA.

J Chem Theory Comput. 2013 Jan 8;9(1):324-9. doi: 10.1021/ct300835h. Epub 2012 Dec 18.

PMID:
26589035

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