Calculations of Optical Rotation from Density Functional Theory

Density function theory calculations of frequency-dependent optical rotations [α]ω for three rigid chiral molecules are reported. Calculations have been carried out at the sodium D line frequency, using the ADZP basis set and a wide variety of functionals. Gauge-invariant atomic orbitals are used to guarantee origin-independent values of [ω]D. In addition, study of geometry dependence of [ω]D is reported. Using the geometries optimized at the B3LYP/ADZP level, the mean absolute deviation of B3LYP/ADZP and experimental laiD values yields 60.1°/（dm g/cm^3）. According to our knowledge, this value has not been achieved until now with any other model.

Accurate GW_(0) band gaps and their phonon-induced renormalization in solids

Recent years,huge progress of first-principles methods has been witnessed in calculating the quasiparticle band gaps,with many-body perturbation theory in the GW approximation being the standard choice,where G refers to Green’s function and W denotes the dynamically screened Coulomb interaction.Numerically,the completeness of the basis set has been extensively discussed,but in practice far from carefully addressed.Beyond the static description of the nuclei,the electron–phonon interactions(EPIs)are ubiquitous,which cause zero-point renormalization(ZPR)of the band gaps.Therefore,to obtain high quality band gaps,one needs both accurate quasiparticle energies and accurate treatments of EPIs.In this article,we review methods on this.The completeness of the basis set is analyzed in the framework of linearized augmented plane waves,by adding high-energy local orbitals(HLOs).The electron–phonon matrix elements and self-energy are discussed,followed by the temperature dependence of the band gaps in both perturbative and non-perturbative methods.Applications of such an analysis on bulk wurtzite BeO and monolayer honeycomb BeO are given.Adding HLOs widens their GW_(0) band gaps by∼0.4 eV while ZPR narrows them by similar amount.These influences cancel each other,which explains the fortuitous agreement between experiment and theory when the basis set is incomplete and the EPIs are absent.The phonon-induced renormalization,a term often neglected in calculations of the band gaps,is also emphasized by its large magnitude.

Erratum to“Accurate GW_(0) band gaps and their phonon-induced renormalization in solids”

After having Eq.(25),since∑1e-iq.rδvKS(r)/δR1ka|R=R^(0)=∑1e-iq·(r-R1δVKS(r-R1)/δRoka)|R=R^0hasthe lattice periodicity,the matrix inEq.

First-Principles Study on the Elastic Properties of Platinum Nitride

Elastic properties of platinum nitride （PtN） are studied by first-principles calculations with the fully relativistic full potential linearized augmented plane-wave （LAPW） method, the plane-wave ultrasoft pseudopotential （PWPP） and the projector-augmented wave （PAW） methods. The results reveal that： （1） the scalar relativistic scheme is sufficient to treat the valence electronic structure, i.e. the spin-orbit effect has little effect on the bulk modulus value of platinum nitride; （2） the all-electron full potential method is no more accurate than the pseudopotential and PAW-based methods when calculating the lattice constant and bulk modulus properties of the platinum nitride; （3） platinum nitride in zinc-blende structure is unstable and its crystal structure is still an open problem.