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Showing 1 to 6 of 6 for “"GW approximation"”.
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First principles calculations on ZnO non-equilibrium phase
… such as DFT, hybrid functional and the GW approximation have been studied and applied. The lattice constant has been obtained by performing full relaxation within the DFT approximation. With the DFT optimized structure, we calculated the band structures and band gaps for both phases. We …
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Tddft Derivative Couplings And Other Topics In Quantum Chemistry
… Detailed working equations are derived for the GW approximation, which is used to calculate the electron attachment/detachment energy, and the Bethe-Salpeter equation, which is used to obtain the electron excitation energies of a system.
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Quasiparticle calculations in atoms and many-body core-valence partitioning
… Method calculations in atoms using Hedin's GW approximation with various vertex corrections, leading to polarizabilities and quasiparticle energies, which are electron addition (removal) energies corresponding to the lowest few unoccupied (highest few occupied) electron states. Issues of …
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Quasiparticle calculations in atoms and many-body core-valence partitioning
… Method calculations in atoms using Hedin's GW approximation with various vertex corrections, leading to polarizabilities and quasiparticle energies, which are electron addition (removal) energies corresponding to the lowest few unoccupied (highest few occupied) electron states. Issues of …
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DESCRIPTION OF POLARONS IN LAYERED TRANSITION METAL OXIDES USING THE r2SCAN DENSITY FUNCTIONAL WITH FULLY NONLOCAL CORRECTIONS AND EFFECT OF STRAIN ON THE BAND GAP OF MONOLAYER MOLYBDENUM DISULFIDE
… MoS2 monolayer using the generalized gradient approximation (GGA) PBE, the hybrid functional HSE06, and many-body perturbation theory with the GW approximation using PBE wavefunctions (G0W0@PBE). Our findings indicate that under biaxial strain with the experimental Poisson’s ratio, the bandgap …
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Tunable Electronic Excitations in Hybrid Organic-Inorganic Materials: Ground-State and Many-Body Perturbation Approaches
… equation (BSE) approach based on the $GW$ approximation is developed using numeric atom centered orbital basis sets, with the aim of developing first steps to a formal many-body theory treatment of neutral excitations, which goes beyond the independent-particle picture of density …