Related papers: Many-body perturbation theory calculations using t…
{\tt yambo} is an {\it ab initio} code for calculating quasiparticle energies and optical properties of electronic systems within the framework of many-body perturbation theory and time-dependent density functional theory. Quasiparticle…
Verification and validation of electronic structure codes are essential to ensure reliable and reproducible results in computational materials science. While density functional theory has been extensively benchmarked, systematic assessments…
The electron-phonon interaction plays a crucial role in many fields of physics and chemistry. Nevertheless, its actual calculation by means of modern many-body perturbation theory is weakened by the use of model Hamiltonians that are based…
In this thesis we present new results relevant to two important problems in quantum information science: the development of a theory of entanglement and the exploration of the use of controlled quantum systems to the simulation of quantum…
We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We…
Many-body perturbation theory is often formulated in terms of an expansion in the dressed instead of the bare Green's function, and in the screened instead of the bare Coulomb interaction. However, screening can be calculated on different…
The automation of ab initio simulations is essential in view of performing high-throughput (HT) computational screenings oriented to the discovery of novel materials with desired physical properties. In this work, we propose algorithms and…
Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory,…
We present an approach to studying optical band gaps in real solids in which quantum Monte Carlo methods allow for the application of a rigorous variational principle to both ground and excited state wave functions. In tests that include…
We present a method for approximating the many-body density of states of a system of quantum identical particles, with a reduction of the computational cost by a combinatorial factor compared to the full calculation. This is carried out by…
Light-matter interfaces enable the generation of entangled states of light and matter which can be exploited to steer the quantum state of matter through measurement of light and feedback. Here we consider continuous-time, interferometric…
Perturbo is a software package for first-principles calculations of charge transport and ultrafast carrier dynamics in materials. The current version focuses on electron-phonon interactions and can compute phonon-limited transport…
Introducing low-energy effective Hamiltonians is usual to grasp most correlations in quantum many-body problems. For instance, such effective Hamiltonians can be treated at the mean-field level to reproduce some physical properties of…
These Lecture Notes discuss the recent theoretical advances in the understanding of open quantum many-body physics in platforms where both dissipative and coherent processes can be tuned and controlled to a high degree. We start by…
Symmetry-breaking considerations play an important role in allowing reliable and accurate predictions of complex systems in quantum many-body simulations. The general theory of perturbations in symmetry-breaking phases is nonetheless…
Many-body dispersion (MBD) is a powerful framework to treat van der Waals (vdW) dispersion interactions in density-functional theory and related atomistic modeling methods. Several independent implementations of MBD with varying degree of…
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…
A formalism for energy-dependent many-body perturbation theory (MBPT), previously indicated in our recent review articles (Lindgren et al., Phys.Rep. 389,161(2004), Can.J.Phys. 83,183(2005)), is developed in more detail. The formalism…
Modeling many-body quantum systems with strong interactions is one of the core challenges of modern physics. A range of methods has been developed to approach this task, each with its own idiosyncrasies, approximations, and realm of…
In recent years many-body perturbation theory encountered a renaissance in the field of ab initio nuclear structure theory. In various applications it was shown that perturbation theory, including novel flavors of it, constitutes a useful…