Downfolding approaches to electron-ion coupling: Constrained density-functional perturbation theory for molecules

@inproceedings{vanLoon2021DownfoldingAT,
  title={Downfolding approaches to electron-ion coupling: Constrained density-functional perturbation theory for molecules},
  author={Erik van Loon and Jan Berges and Tim Oliver Wehling},
  year={2021}
}
Constrained electronic-structure theories enable the construction of effective low-energy models consisting of partially dressed particles. Since the interpretation and physical content of these theories is not straightforward, we investigate the minimal example of partially dressed phonons in small molecules to explore the properties of constrained density-functional perturbation theory (cDFPT). We show that the dipole selection rules determine whether the partially dressed phonons satisfy… 

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References

SHOWING 1-10 OF 48 REFERENCES

Ab initio downfolding for electron-phonon-coupled systems: Constrained density-functional perturbation theory

The problem of electron-phonon interactions in strongly correlated systems is addressed by a new method which establishes a rigorous link between \textit{ab initio} density functional perturbation

Downfolding electron-phonon Hamiltonians from ab initio calculations: Application to K 3 picene

of the lattice relaxation already included in the low-energ y Hamiltonian. We provide a prescription to compute the EPDC correction from experimental or ab-initio estimates of the geometry and phonon

Phonons and related crystal properties from density-functional perturbation theory

This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudopotential method. Several

Bandwidth renormalization due to the intersite Coulomb interaction

A variational principle is applied to benzene to disentangle the roles of screening and bandwidth renormalization and study how appropriate the recently proposed Fock treatment of intersite interactions is in correlated systems.

Variational density-functional perturbation theory for dielectrics and lattice dynamics.

The application of variational density functional perturbation theory (DFPT) to lattice dynamics and dielectric properties is discussed within the plane-wave pseudopotential formalism. We derive a

Electronic structure calculation by first principles for strongly correlated electron systems

Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient

Electronic structure calculations with dynamical mean-field theory

We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly{correlated materials where

Density-matrix based determination of low-energy model Hamiltonians from ab initio wavefunctions.

The Hamiltonian parameters are fit to best match the ab initio two-body density matrices and energies of the ground and excited states, and thus the method is referred to as abinitio density matrix based downfolding.

Fluctuation Diagnostics of the Electron Self-Energy: Origin of the Pseudogap Physics.

It is demonstrated how to identify which physical processes dominate the low-energy spectral functions of correlated electron systems through an analysis of the equation of motion for the electron self-energy in its charge, spin, and particle-particle representations.

Electron-phonon interactions from first principles

This article reviews the theory of electron-phonon interactions in solids from the point of view of ab-initio calculations. While the electron-phonon interaction has been studied for almost a