Chapter 11: Orbital-free embedding calculations of electronic spectra
Amsterdam density functional package (ADF)electronic spectraexciton-like model theoriesKohn-Sham-like one-particle equationsquantum chemical calculationstime-dependent subsystem-density-functional theory
Eigenvalues, singular values, and eigenvectors (15A18) NLS equations (nonlinear Schrödinger equations) (35Q55) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Molecular physics (81V55) Quantum dynamics and nonequilibrium statistical mechanics (general) (82C10) Statistical mechanics of polymers (82D60)
- Excited states properties of organic molecules: from density functional theory to the {\(GW\)} and Bethe-Salpeter Green's function formalisms
- The embedding method for electronic structure
- Embedding at surfaces
- Phaseless Imaging by Reverse Time Migration: Acoustic Waves
- Modelling spectroscopic properties of large molecular systems. The combined density functional theory/molecular mechanics approach
- Intermolecular interactions and photoprocesses in molecular systems
- Application of quantum chemical calculations to two non-trivial cases in the field of molecular spectroscopy
- Modelling spectroscopic properties of large molecular systems. The combined density functional theory/molecular mechanics approach
- Electronic Structure Calculations at Macroscopic Scales using Orbital-Free DFT
- Finite Element Approximations in Orbital-Free Density Functional Theory
- Towards the Description of Covalent Bonds in Subsystem Density-Functional Theory
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