LOCAL DENSITY APPROXIMATION (LDA) STUDY OF HIGH Tc SUPERCONDUCTORS: FIRST PRINCIPLES CALCULATIONS OF LATTICE STATICS, LATTICE DYNAMICS, AND NORMAL STATE TRANSPORT PROPERTIES OF La2CuO4 - ScienceDirectThe general potential linearized augmented plane wave (LAPW) method is used to determine the structural ...
2.2Local Density Approximation The LDA, which is based on a homogeneouselectron gas, is the approximation of the XC functional that will be implemented in this chapter. This uniformity leads to an XC potential that is a functional of only the density, unlike, say,inhomogeneous modelsthat would ...
Qteish A.Self-Interaction-Corrected Local Density Approximation Pseudopotential Calculation of the Structureal Phase Transformations of ZnO and ZnS under High Pressure [J].J Phys:Condens Matter,2000,12:5639-5653.Qteish A.Self-interaction-corrected Local Density Approximation Pseudopotential...
Ab initio simulations. First-principles DFT calculations within the local spin-density approximation (LSDA)47,48 were performed using the Vienna ab initio Simulation Package (VASP)49,50. All results were obtained using the projector-augmented plane-wave method51,52 by explicitly treating the ...
Using local density approximation(LDA)to density functional theory,we calculate the effect of pressure on crystal structure and the electron properties of LixTiS2(x=0,0. 采用基于密度泛函理论的局域密度近似(LDA),计算了压力对LixTiS2(x=0,0。 2. The system energies and surface structures are com...
Using local density approximation(LDA)to density functional theory,we calculate the effect of pressure on crystal structure and the electron properties of LixTiS2(x=0,0. 采用基于密度泛函理论的局域密度近似(LDA),计算了压力对LixTiS2(x=0,0。 2. The system energies and surface structures are com...
Using local density approximation(LDA)to density functional theory,we calculate the effect of pressure on crystal structure and the electron properties of LixTiS2(x=0,0. 采用基于密度泛函理论的局域密度近似(LDA),计算了压力对LixTiS2(x=0,0。
Time‐dependent local‐density approximation in real time: Application to conjugated molecules The time-dependent local-density approximation (TDLDA) is applied to the optical response of conjugated carbon molecules in the energy range of 0–30 eV, w... K Yabana,GF Bertsch - 《International ...
Density-functional theoryAn exchange-correlation energy functional beyond the local density approximation, based on the exchange-correlation kernel of the homogeneous electron gas and originally introduced by Kohn and Sham, is considered for electronic structure calculations of semiconductors and atoms. ...
At temperatures above Tthe nonlocal correlations are small, and the DMFT paramagnetic solution is in this case practically exact, which justifies the ab initio local density approximation (LDA) + DMFT approach in theoretical studies of heavy fermions. Strong intersite correlations in the CDMFT ...