# Calculating excitation energies by extrapolation along adiabatic connections

@article{Rebolini2015CalculatingEE, title={Calculating excitation energies by extrapolation along adiabatic connections}, author={Elisa Rebolini and Julien Toulouse and Andrew M. Teale and Trygve Helgaker and Andreas Savin}, journal={Physical Review A}, year={2015}, volume={91}, pages={032519} }

In this paper, an alternative method to range-separated linear-response time-dependent densityfunctional theory and perturbation theory is proposed to improve the estimation of the energies of a physical system from the energies of a partially interacting system. Starting from the analysis of the Taylor expansion of the energies of the partially interacting system around the physical system, we use an extrapolation scheme to improve the estimation of the energies of the physical system at an…

## 12 Citations

### Combining linear interpolation with extrapolation methods in range-separated ensemble density functional theory

- Chemistry
- 2015

ABSTRACT The combination of a recently proposed linear interpolation method (LIM), which enables the calculation of weight-independent excitation energies in range-separated ensemble density…

### Combining extrapolation with ghost interaction correction in range-separated ensemble density functional theory for excited states.

- ChemistryThe Journal of chemical physics
- 2017

It is shown analytically that (approximate) range-separated GIC ensemble energies converge more rapidly (as μ-3) towards their pure wavefunction theory values (μ → +∞ limit), thus requiring a different extrapolation correction.

### Excitation energies from Görling–Levy perturbation theory along the range-separated adiabatic connection

- Physics, Chemistry
- 2017

ABSTRACT A Görling–Levy (GL)-based perturbation theory along the range-separated adiabatic connection is assessed for the calculation of electronic excitation energies. In comparison with the…

### Alternative representations of the correlation energy in density-functional theory: a kinetic-energy based adiabatic connection

- Physics
- 2016

The adiabatic-connection framework has been widely used to explore the properties of the correlation energy in density-functional theory. The integrand in this formula may be expressed in terms of…

### Exact and approximate adiabatic connection formulae for the correlation energy in multireference ground and excited states.

- PhysicsThe Journal of chemical physics
- 2018

Comparing approximate AC integrands with their exact counterparts obtained for the hydrogen molecule in its ground and excited states indicate that AC is a viable and promising approach to a correlation energy problem not only for ground but also for excited states of electronic systems.

### Excitation Energies of Molecules from Ensemble Density Functional Theory: Multiconfiguration Approaches

- Chemistry
- 2015

### Range-separated time-dependent density-functional theory with a frequency-dependent second-order Bethe-Salpeter correlation kernel.

- PhysicsThe Journal of chemical physics
- 2016

The results suggest that the addition of the long-range second-order Bethe-Salpeter correlation kernel overall slightly improves the excitation energies.

### A road to a multiconfigurational ensemble density functional theory without ghost interactions

- Chemistry
- 2016

Ensemble density functional theory (DFT) is a theory potentially able to describe electronic states inaccessible to traditional time-dependent DFT approaches, e.g. Rydberg and double excitations.…

### Coulomb effects on the photoexcited quantum dynamics of electrons in a plasmonic nanosphere

- PhysicsPhysical Review B
- 2018

With recent experiments investigating the optical properties of progressively smaller plasmonic particles, quantum effects become increasingly more relevant, requiring a microscopic description.…

### Quantum dynamics of photoexcited electrons in plasmonic nanostructures

- Physics
- 2019

The light-matter interaction in nanoscale electronic systems is a fundamental question with relevance in numerous modern applications of plasmonic nanostructures. This thesis approaches the topic…

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