Related papers: An exciting approach to theoretical spectroscopy
We show how nuclear effective field theory (EFT) and ab initio nuclear-structure methods can turn input from lattice quantum chromodynamics (LQCD) into predictions for the properties of nuclei. We argue that pionless EFT is the appropriate…
We introduce an orbital free electron density functional approximation based on alchemical perturbation theory. Given convergent perturbations of a suitable reference system, the accuracy of popular self-consistent Kohn-Sham density…
Time-dependent density-functional theory (TDDFT) is a formally exact approach to the time-dependent electronic many-body problem which is widely used for calculating excitation energies. We present a survey of the fundamental framework,…
Quantum embedding schemes have the potential to significantly reduce the computational cost of first principles calculations, whilst maintaining accuracy, particularly for calculations of electronic excitations in complex systems. In this…
This work presents the formalism and implementation of excited state nuclear forces within density functional linear response theory (TDDFT) using a plane wave basis set. An implicit differentiation technique is developed for computing…
The ground state of an homogeneous electron gas is a paradigmatic state that has been used to model and predict the electronic structure of matter at equilibrium for nearly a century. For half a century, it has been successfully used to…
Electron-phonon coupling is a key interaction that governs diverse physical processes such as carrier transport, superconductivity, and optical absorption. Calculating such interactions from first-principles with methods beyond…
Diffusion is a dissipative transport phenomenon ubiquitously present in nature. Its details can now be analysed with modern effective field theory (EFT) techniques that use the closed-time-path (or Schwinger-Keldysh) formalism. We discuss…
Standard Model (SM) of particle physics has achieved enormous success in describing the interactions among the known fundamental constituents of nature, yet it fails to describe phenomena for which there is very strong experimental…
The time-dependent density functional theory (TDDFT) has been broadly used to investigate the excited-state properties of various molecular systems. However, the current TDDFT heavily relies on outcomes from the corresponding ground-state…
We present a time-dependent density functional theory (TDDFT) based approach to compute the light-matter couplings between two different manifolds of excited states relative to a common ground state. These quantities are the necessary…
We present a method for finding individual excited states' energy stationary points in complete active space self-consistent field theory that is compatible with standard optimization methods and highly effective at overcoming difficulties…
We give a summary of recent progress in the field of electronic structure calculations for materials with strong electronic Coulomb correlations. The discussion focuses on developments beyond the by now well established combination of…
We present a formulation of spin-conserving and spin-flip, hybrid time-dependent density functional theory (TDDFT), including the calculation of analytical forces, which allows for efficient calculations of excited state properties of…
Orbital-optimized density functional theory (DFT) has emerged as an alternative to time-dependent (TD) DFT capable of describing difficult excited states with significant electron density redistribution, such as charge-transfer, Rydberg,…
The accurate prediction of electronic and optical properties in chalcopyrite semiconductors has been a persistent challenge for density functional theory (DFT) based approaches. Addressing this issue, we demonstrate that very accurate…
Ultrafast spectroscopies have become an important tool for elucidating the microscopic description and dynamical properties of quantum materials. In particular, by tracking the dynamics of non-thermal electrons, a material's dominant…
The history is described of how one of the most commonly used electric circuit components, an ordinary electric contact, has become a powerful tool for the physicists to study various mechanisms of electron scattering in metals. The…
The excited state electronic structure of $\pi$ conjugated phenylene-acetylene oligomers is calculated using time-dependent density functional theory (TD-DFT) approaches. The theoretical fluorescence spectra are analyzed in terms of…
We give a detailed description of a recently proposed first principles approach to the electronic structure of strongly correlated materials. The method combines the GW approximation with dynamical mean field theory. It is designed to…