A converse approach to the calculation of NMR shielding tensors
arXiv:0709.4429 · doi:10.1063/1.3216028
Abstract
We introduce an alternative approach to the first-principles calculation of NMR shielding tensors. These are obtained from the derivative of the orbital magnetization with respect to the application of a microscopic, localized magnetic dipole. The approach is simple, general, and can be applied to either isolated or periodic systems. Calculated results for simple hydrocarbons, crystalline diamond, and liquid water show very good agreement with established methods and experimental results.
arXiv commentsubmitted to Phys. Rev. Lett; second half completely rewritten to address referee's comments
References in corpus (10)
- Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
- Maximally-localized generalized Wannier functions for composite energy bands
- All-electron magnetic response with pseudopotentials: NMR chemical shifts
- Berry phase correction to electron density of states in solids
- The physics of dynamical atomic charges: the case of ABO3 compounds
- Orbital magnetization in periodic insulators
- Orbital magnetization in crystalline solids: Multi-band insulators, Chern insulators, and metals
- Ab-initio theory of NMR chemical shifts in solids and liquids
- Quantum Theory of Orbital Magnetization and its Generalization to Interacting Systems
- Nonlocal pseudopotentials and magnetic fields
Cited by in corpus (14)
- Advanced capabilities for materials modelling with Quantum ESPRESSO
- Maximally localized Wannier functions: Theory and applications
- NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations
- Theory of Orbital Magnetization in Solids
- Wannier-based calculation of the orbital magnetization in crystals
- Photoinduced quantum spin and valley Hall effects and orbital magnetization in monolayer MoS2
- NMR study of small molecule adsorption in MOF-74-Mg
- An ab-initio converse NMR approach for pseudopotentials
- First-principles calculation of the bulk magnetoelectric monopolization: Berry phase and Wannier function approaches
- The importance of nuclear quantum effects for NMR crystallography
- Abinit 2025: New Capabilities for the Predictive Modeling of Solids and Nanomaterials
- Theory of orbital magnetization in disordered systems
- First-Principles Calculation of the Optical Rotatory Power of Periodic Systems: Modern Theory with Modern Functionals
- High sensitivity of 17O NMR to p-d hybridization in transition metal perovskites: first principles calculations of large anisotropic chemical shielding