Journal ArticleDOI
The PAW/GIPAW approach for computing NMR parameters: a new dimension added to NMR study of solids.
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TLDR
The GIPAW method roots in the plane wave pseudopotential formalism of the density functional theory (DFT), and avoids the use of the cluster approximation, and is quickly becoming an essential tool for interpreting and understanding experimental NMR spectra, providing reliable assignments of the observed resonances to crystallographic sites or enabling a priori prediction of NMR data.About:
This article is published in Solid State Nuclear Magnetic Resonance.The article was published on 2011-07-01. It has received 341 citations till now. The article focuses on the topics: Quantum ESPRESSO.read more
Citations
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First-principles calculation of NMR parameters using the gauge including projector augmented wave method:a chemist's point of view
Christian Bonhomme,Christel Gervais,Florence Babonneau,Cristina Coelho,Frédérique Pourpoint,Thierry Azaïs,Sharon E. Ashbrook,John M. Griffin,Jonathan R. Yates,Francesco Mauri,Chris J. Pickard +10 more
TL;DR: Including Projector Augmented Wave Method: A Chemist’s Point of View is presented.
Journal ArticleDOI
Supercell program: a combinatorial structure-generation approach for the local-level modeling of atomic substitutions and partial occupancies in crystals
TL;DR: The all-in-one approach to process point disordered structures, powerful command line interface, excellent performance, flexibility and GNU GPL license make the supercell program a versatile set of tools for disordered structure manipulations.
Journal ArticleDOI
Modeling Polymorphic Molecular Crystals with Electronic Structure Theory
TL;DR: Electronic structure techniques used to model molecular crystals, including periodic density functional theory, periodic second-order Møller-Plesset perturbation theory, fragment-based electronic structure methods, and diffusion Monte Carlo are reviewed.
Journal ArticleDOI
Applications of high-resolution 1H solid-state NMR
TL;DR: The large increase in applications of high-resolution (1)H magic-angle spinning (MAS) solid-state NMR, in particular two-dimensional heteronuclear and homonuclear (double-quantum and spin-diffusion NOESY-like exchange) experiments, in the last five years is reviewed.
Journal ArticleDOI
Combining solid-state NMR spectroscopy with first-principles calculations – a guide to NMR crystallography
Sharon E. Ashbrook,David McKay +1 more
TL;DR: The current state-of-the-art for combining experiment and calculation in NMR spectroscopy is discussed, considering the basic theory behind the computational approaches and their practical application.
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Journal ArticleDOI
Projector augmented-wave method
TL;DR: An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way and can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function.
Journal ArticleDOI
From ultrasoft pseudopotentials to the projector augmented-wave method
Georg Kresse,Daniel P. Joubert +1 more
TL;DR: In this paper, the formal relationship between US Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived and the Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional.
Journal ArticleDOI
Semiempirical GGA-type density functional constructed with a long-range dispersion correction.
TL;DR: A new density functional of the generalized gradient approximation (GGA) type for general chemistry applications termed B97‐D is proposed, based on Becke's power‐series ansatz from 1997, and is explicitly parameterized by including damped atom‐pairwise dispersion corrections of the form C6 · R−6.
Journal ArticleDOI
Accurate and simple analytic representation of the electron-gas correlation energy
John P. Perdew,Yue Wang +1 more
TL;DR: A simple analytic representation of the correlation energy for a uniform electron gas, as a function of density parameter and relative spin polarization \ensuremath{\zeta}, which confirms the practical accuracy of the VWN and PZ representations and eliminates some minor problems.
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