Fourier Representation Methods for Mo̸ller-Plesset Perturbation Theory in One-Dimensionally Periodic Systems

التفاصيل البيبلوغرافية
العنوان: Fourier Representation Methods for Mo̸ller-Plesset Perturbation Theory in One-Dimensionally Periodic Systems
المؤلفون: J. G. Fripiat, J. Delhalle, Frank E. Harris, Theodore E. Simos, George Maroulis
المصدر: AIP Conference Proceedings.
بيانات النشر: AIP, 2007.
سنة النشر: 2007
مصطلحات موضوعية: symbols.namesake, Fourier transform, Fourier analysis, Ab initio quantum chemistry methods, Fourier representation, Computation, Lattice (order), Quantum mechanics, symbols, Ab initio, Physics::Atomic Physics, Mathematics
الوصف: Ab initio studies of one‐dimensionally periodic systems are advantageously carried out by methods that employ Fourier representations and the Ewald method for accelerating the lattice sums. This communication desribes the first investigation in which these techniques have been applied at the Mo/ller‐Plesset level of perturbation theory, MBPT(2). Second‐order corrections to the restricted Hartree‐Fock energy and energy bands are reported for H2, Be, and LiH chains, and these results are compared to direct‐space extended‐system and oligomer computations. The methods described herein exhibit improved convergence relative to the other methods to which they are compared.
تدمد: 0094-243X
DOI: 10.1063/1.2836033
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::5c84ea460ed103cdf7a71fc2637ccdb8
https://doi.org/10.1063/1.2836033
رقم الانضمام: edsair.doi...........5c84ea460ed103cdf7a71fc2637ccdb8
قاعدة البيانات: OpenAIRE
الوصف
تدمد:0094243X
DOI:10.1063/1.2836033