Related papers: Downfolding approaches to electron-ion coupling: C…
Covariant density functional theory (CDFT) is a modern theoretical tool for the description of nuclear structure phenomena. The current investigation aims at the global assessment of the accuracy of the description of the ground state…
We describe extensions to the siesta density functional theory (dft) code [30], for the simulation of isolated molecules and their absorption spectra. The extensions allow for: - Use of a multi-grid solver for the Poisson equation on a…
We present a workflow of practical calculations of electron-phonon (e-ph) coupling with many-electron correlation effects included using the GW perturbation theory (GWPT). This workflow combines BerkeleyGW, ABINIT, and EPW software packages…
The class of the Generalized Coherent Potential Approximations (GCPA) to the Density Functional Theory (DFT) is introduced within the Multiple Scattering Theory formalism for dealing with, ordered or disordered, metallic alloys. All GCPA…
Stochastic density functional theory (sDFT) is becoming a valuable tool for studying ground state properties of extended materials. The computational complexity of describing the Kohn-Sham orbitals is replaced by introducing a set of random…
We present an effective low-energy theory of electron-phonon coupling effects for clean cylindrical topological insulator nanowires. Acoustic phonons are modelled by isotropic elastic continuum theory with stress-free boundary conditions.…
We propose phonon spectroscopy by electric measurements of the low-temperature conductance of coupled-quantum dots, specifically employing dephasing of the quantum electronic transport by the phonons. The setup we consider consists of a…
Due to their structured density of states, molecular junctions provide rich resources to filter and control the flow of electrons and phonons. Here we compute the out of equilibrium current-voltage characteristics and dissipated heat of…
Dilatons, the CP-even pseudo-Nambu-Goldstone bosons arising from spontaneous scale symmetry breaking, offer a compelling alternative to axion-like particles (ALPs) yet lack a comprehensive low-energy framework. We address this by…
Phonon interactions in solid-state photonics systems cause intrinsic quantum decoherence and often present the limiting factor in emerging quantum technology. Due to recent developments in nanophotonics, exciton-cavity structures with very…
We present a first-principles study of the temperature- and density-dependent intrinsic electrical resistivity of graphene. We use density-functional theory and density-functional perturbation theory together with very accurate Wannier…
Linear scaling density functional theory approaches to electronic structure are often based on the tendency of electrons to localize even in large atomic and molecular systems. However, in many cases of actual interest, for example in…
To search for high-efficiency narrow-band donor materials to improve the short-circuit current density ($J_{sc}$) of organic solar cells, a series of small molecules based in Bodipy-Triphenylamine were characterized using density functional…
To extend the applicability of density functional theory for superconductors (SCDFT) to systems with significant particle-hole asymmetry, we construct a new exchange-correlation kernel entering the gap equation. We show that the kernel is…
Fluids in nanopores are of importance for many engineering applications, including energy storage in supercapacitors, hydrocarbons recovery from unconventional sources, or water desalination. Thermodynamic properties of fluids confined in…
A charge conserving approximation scheme determining the excitations of crystalline solids is proposed. Like other such approximations, it relies on "downfolding" of the original microscopic model to a simpler electronic model on the…
Electron-phonon interactions (EPIs) represent a fundamental cornerstone of condensed matter physics, commanding persistent attention due to their pivotal role in driving novel quantum phenomena within low-dimensional materials. Here, we…
Time-dependent density-functional theory (TDDFT) is deemed to be a formally rigorous way of dealing with the time-evolution of a many-electron system at the level of electron densities rather than the underlying wavefunctions, which in turn…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
Density functional theory (DFT) has become a standard tool for the study of point defects in materials. However, finding the most stable defective structures remains a very challenging task as it involves the solution of a multimodal…