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Showing 1 to 9 of 9 for “"Local Density Approximation (LDA)"”.
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Temperature dependent structural, electronic and optical properties of the Si(100) surface from first principles
… results presented here were obtained using the local density approximation (LDA) to density functional theory (DFT), within the pseudo-potentials scheme. We present the results of the numerical simulations for the Si bulk and Si(100) surface; ab-initio molecular dynamics (AIMD) using the …
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Computational modelling of the electronic and structural properties of chalcopyrite-type semiconductors and platinum group metal chalcogenides
… gaps. Electronic structure calculations based on Density Functional Theory (DFT) have been extensively used to study and to describe such properties of many condensed matter systems. In this work, we have utilized DFT to study the electronic properties of eight chalcopyrite-type semiconductors …
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Spin waves in doped graphene
… waves are described using time-dependent spin-density-functional response theory, treating dynamical xc effects within the Slater and Singwi-Tosi-Land-Sjolander approximations. We obtain spin-wave dispersions and spin stiffnesses as a function of doping and spin polarization, and discuss …
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Tunneling spectroscopy of highly ordered organic thin films
… of the Landauer transport formalism with a density-functional-parametrized tight-binding scheme within the Local Density Approximation (LDA) as well as semiempirical quantum chemistry calculations.
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Study of Ultracold Fermi Gases in the BCS-BEC Crossover: Quantum Monte Carlo Methods, Hydrodynamics and Local Density Approximation.
… number of particles, a fruitful combined use of Density Functional Theory (DFT) and QMC is necessary. The study of the dynamics of ultracold gases has received little attention with QMC techniques, due to the intrinsic computational difficulty of the many-body problem, so that general …
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Resonant Raman scattering in graphene
… matrix elements calculated via an ab initio density functional theory (DFT) calculation under the local density approximation (LDA) for the electronic wavefunctions. Our results for the peak structure, position and intensity dependence are in excellent agreement with experiments [7, 8, 9, …
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The Effect of Zr-Doping and Crystallite Size on the Mechanical Properties of TiO2 Rutile and Anatase
… addition, there are a number of metastable low density modifications. The compression behavior of anatase and rutile was studied for TiO2 and Ti0.9Zr0.1O2 starting materials with crystallite size in the micro- and also nanometer range. Quenched samples of rutile, anatase and high pressure …
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First principles investigation of the thermodynamic and kinetic properties of lithium transition metal oxides
… properties of Lix CoO2, we have used density functional theory within the local density approximation (LDA) along with the cluster expansion formalism. We have also developed a scheme to calculate from first principles, the diffusion coefficient in systems with significant …
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TDDFT calculations for excitation spectra of solids and superstructures utilizing mGGA
… functional given by meta-generalized gradient approximation(mGGA). Our theoretical results were compared to WIEN2K’s, and good agreement was obtained. As the application, we apply TDDFT plus mGGA to calculate optical spectra for bulk solids. The result shows good agreement with experimental …