Reference : Resolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
http://hdl.handle.net/10993/25178
Resolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions
-
Ren, Xinguo [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6]
Rinke, Patrick [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6]
Blum, Volker [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6]
Wieferink, Juergen [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6]
Tkatchenko, Alexandre mailto [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6]
Sanfilippo, Andrea [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6]
Reuter, Karsten [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6]
Scheffler, Matthias [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6]
2012
NEW JOURNAL OF PHYSICS
IOP PUBLISHING LTD
14
Yes (verified by ORBilu)
International
1367-2630
TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND
[en] The efficient implementation of electronic structure methods is essential for first principles modeling of molecules and solids. We present here a particularly efficient common framework for methods beyond semilocal density-functional theory (DFT), including Hartree-Fock (HF), hybrid density functionals, random-phase approximation (RPA) second-order Moller-Plesset perturbation theory (MP2) and the GW method. This computational framework allows us to use compact and accurate numeric atom-centered orbitals (NAOs), popular in many implementations of semilocal DFT, as basis functions. The essence of our framework is to employ the `resolution of identity (RI)' technique to facilitate the treatment of both the two-electron Coulomb repulsion integrals (required in all these approaches) and the linear density-response function (required for RPA and GW). This is possible because these quantities can be expressed in terms of the products of single-particle basis functions, which can in turn be expanded in a set of auxiliary basis functions (ABFs). The construction of ABFs lies at the heart of the RI technique, and we propose here a simple prescription for constructing ABFs which can be applied regardless of whether the underlying radial functions have a specific analytical shape (e.g. Gaussian) or are numerically tabulated. We demonstrate the accuracy of our RI implementation for Gaussian and NAO basis functions, as well as the convergence behavior of our NAO basis sets for the above-mentioned methods. Benchmark results are presented for the ionization energies of 50 selected atoms and molecules from the G2 ion test set obtained with the GW and MP2 self-energy methods, and the G2-I atomization energies as well as the S22 molecular interaction energies obtained with the RPA method.
http://hdl.handle.net/10993/25178
10.1088/1367-2630/14/5/053020
Article

File(s) associated to this reference

Fulltext file(s):

FileCommentaryVersionSizeAccess
Open access
Resolution-of-identity approach to Hartree-Fock hybrid density functionalsm RPA, MP2 and GW with numeric atom-centered orbital basis functions.pdfPublisher postprint1.16 MBView/Open

Bookmark and Share SFX Query

All documents in ORBilu are protected by a user license.