PredictiveGWcalculations using plane waves and pseudopotentials
نویسندگان
چکیده
منابع مشابه
Molecular electronic structure using auxiliary field Monte Carlo, plane-waves, and pseudopotentials
Shifted contour auxiliary field Monte Carlo is implemented for molecular electronic structure using a plane-waves basis and norm conserving pseudopotentials. The merits of the method are studied by computing atomization energies of H2, BeH2, and Be2. By comparing with high correlation methods, DFT-based norm conserving pseudopotentials are evaluated for performance in fully correlated molecular...
متن کاملRecent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code.
The ONETEP program employs the single-particle density matrix reformulation of Kohn-Sham density functional theory to achieve computational cost and memory requirements which increase only linearly with the number of atoms. As the code employs a plane wave basis set (in the form of periodic sinc functions) and pseudopotentials it is able to achieve levels of accuracy and systematic improvabilit...
متن کاملReflection and Transmission of Plane Waves at Micropolar Piezothermoelastic Solids
The present investigation analysis a problem of reflection and transmission at an interface of two micropolar orthotropic piezothermoelastic media. The basic equations and constitutive relations for micropolar orthotropic piezothermoelastic media for G-L theory are derived. The expressions for amplitude ratios corresponding to reflected and transmitted waves are derived analytically. The eff...
متن کاملGround- and excited-state properties of DNA base molecules from plane-wave calculations using ultrasoft pseudopotentials
We present equilibrium geometries, vibrational modes, dipole moments, ionization energies, electron affinities, and optical absorption spectra of the DNA base molecules adenine, thymine, guanine, and cytosine calculated from first principles. The comparison of our results with experimental data and results obtained by using quantum chemistry methods show that in specific cases gradient-correcte...
متن کاملOptimized norm-conserving Hartree-Fock pseudopotentials for plane-wave calculations
We report Hartree-Fock HF -based pseudopotentials suitable for plane-wave calculations. Unlike typical effective core potentials, the present pseudopotentials are finite at the origin and exhibit rapid convergence in a plane-wave basis; the optimized pseudopotential method A. M. Rappe et al., Phys. Rev. B 41, 1227 1990 improves plane-wave convergence. Norm-conserving HF pseudopotentials are fou...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2014
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.90.075125