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First-Principles Calculation of Electronic Excitations in Solids with SPEX
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Arno Schindlmayr
Published/Copyright:
May 10, 2010
Abstract
We describe the software package SPEX, which allows first-principles calculations of quasiparticle and collective electronic excitations in solids using techniques from many-body perturbation theory. The implementation is based on the full-potential linearized augmented-plane-wave (FLAPW) method, which treats core and valence electrons on an equal footing and can be applied to a wide range of materials, including transition metals and rare earths. After a discussion of essential features that contribute to the high numerical efficiency of the code, we present illustrative results for quasiparticle band structures calculated within the GW approximation for the electronic self-energy, electron-energy-loss spectra with inter- and intraband transitions as well as local-field effects, and spin-wave spectra of itinerant ferromagnets. In all cases the inclusion of many-body correlation terms leads to very good quantitative agreement with experimental spectroscopies.
Keywords: Many-Body Perturbation Theory; Self-Energy; Quasiparticle Band Structure; Dielectric Function; Spin Waves
Published Online: 2010-5-10
Published in Print: 2010-4-1
© by Oldenbourg Wissenschaftsverlag, Paderborn, Germany
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Keywords for this article
Many-Body Perturbation Theory;
Self-Energy;
Quasiparticle Band Structure;
Dielectric Function;
Spin Waves
Articles in the same Issue
- Preface
- A Critical Evaluation of the Dynamical Thresholding Algorithm in Coupled Cluster Calculations
- An Additive Long-range Potential to Correct for the Charge-transfer Failure of Time-dependent Density Functional Theory
- Density-Functional Theory with Orbital-Dependent Functionals: Exact-exchange Kohn-Sham and Density-Functional Response Methods
- Electron Structure Quantum Monte Carlo
- First-Principles Calculation of Electronic Excitations in Solids with SPEX
- Development of a Wavefunction-based Ab Initio Method for Metals Applying the Method of Increments
- Recent Advances in Explicitly Correlated Coupled-Cluster Response Theory for Excited States and Optical Properties
- A Linear-Scaling MP2 Method for Large Molecules by Rigorous Integral-Screening Criteria
- A Quasirelativistic Two-component Density Functional and Hartree-Fock Program
- Self-interaction Free Relativistic Spin-density Functional Theory
- Second Order Local Møller-Plesset Perturbation Theory for Periodic Systems: the CRYSCOR Code
- Orbital-dependent Representation of Correlation Energy Functional
- Discontinuities of the Chemical Potential in Reduced Density Matrix Functional Theory
- Coupling of Short-range Density-functional with Long-range Post-Hartree-Fock Methods
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- Fully Automated Implementation of the Incremental Scheme for Correlation Energies
- Tensor Product Multiscale Many-Particle Spaces with Finite-Order Weights for the Electronic Schrödinger Equation
- On Occupied-orbital Dependent Exchange-correlation Functionals: From Local Hybrids to Becke’s B05 Model
- Ab initio Electron Dynamics with the Multi-Configuration Time-Dependent Hartree-Fock Method
- The Density Matrix Renormalization Group Algorithm in Quantum Chemistry
- Local Time-Dependent Coupled Cluster Response for Properties of Excited States in Large Molecules
- Extended Systems in Electrostatic Fields
- Exact Solutions for a Two-electron Quantum Dot Model in a Magnetic Field and Application to More Complex Sytems
- Adaptive Methods in Quantum Chemistry
- A Relativistic Four- and Two-component Generalized-active-space Coupled Cluster Method
- Canonical Tensor Products as a Generalization of Gaussian-type Orbitals
- Analytic Calculation of First-order Molecular Properties at the Explicitly-correlated Second-order Møller-Plesset Level
