Related papers: Efficient lattice dynamics calculations for correl…
Strong electron-electron interactions are known to significantly modify the electron-phonon coupling relative to the predictions of density functional theory, but this effect is challenging to calculate with realistic theories of strongly…
We show that the electron-phonon coupling (EPC) in many materials can be significantly underestimated by the standard density functional theory (DFT) in the local density approximation (LDA) due to large non-local correlation effects. We…
Phonon coherence elucidates the propagation and interaction of phonon quantum states within superlattice, unveiling the wave-like nature and collective behaviors of phonons. Taking MoSe$_2$/WSe$_2$ lateral heterostructures as a model…
A simplified density functional theory (DFT) method for charged adsorbates on an ultrathin, insulating film supported by a metal substrate is developed and presented. This new method is based on a previous DFT development that uses a…
In this work, we present a software package in Python for high-throughput first-principles calculations of thermodynamic properties at finite temperatures, which we refer to as DFTTK (Density Functional Theory Tool Kit). DFTTK is based on…
Parameter-free calculations of lattice dynamics from first principles have achieved significant progress in the past decades, with a wealth of applications in thermodynamics, phase transitions, and transport properties of materials. Current…
The study of nonequilibrium phenomena in correlated lattice systems has developed into an active and exciting branch of condensed matter physics. This research field provides rich new insights that could not be obtained from the study of…
The stationary functional of the all-electron density functional plus dynamical mean field theory (DFT+DMFT) formalism to perform free energy calculations and structural relaxations is implemented for the first time. Here, the first order…
The unique structure of two-dimensional (2D) Dirac crystals, with electronic bands linear in the proximity of the Brillouin-zone boundary and the Fermi energy, creates anomalous situations where small Fermi-energy perturbations are known to…
A versatile method for combining density functional theory (DFT) in the local density approximation (LDA) with dynamical mean-field theory (DMFT) is presented. Starting from a general basis-independent formulation, we use Wannier functions…
We investigate the dynamical structure factor associated with lattice fluctuations in a model that approximates the manganites. It involves electrons strongly coupled to core spins, and to lattice distortions, in a weakly disordered…
We explore the quasiparticle properties of lattice polarons on the basis of a quite general electron-phonon Hamiltonian with a long-range displacement-type of interaction. To treat the dynamical quantum phonons without significant loss of…
The interaction between lattice and spins is at the heart of an extremely intriguing ultrafast dynamics in magnetic materials. In this work we formulate a general non-equilibrium theory that disentangles the complex interplay between them…
Modeling spin-wave (magnon) dynamics in novel materials is important to advance spintronics and spin-based quantum technologies. The interactions between magnons and lattice vibrations (phonons) limit the length scale for magnon transport.…
Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion (ICF) applications. The work horse of warm dense…
DFT calculations have become widespread in both chemistry and materials, because they usually provide useful accuracy at much lower computational cost than wavefunction-based methods. All practical DFT calculations require an approximation…
Dynamical correlations and non-local contributions beyond static mean-field theories are of fundamental importance for describing the electronic structure of correlated metals. Their effects are usually described with many-body approaches…
A simple and accurate method of calculating phonon spectra in mixed semiconductors alloys, on the basis of preliminarily (from first principles) relaxed atomic structure, is proposed and tested for (Zn,Be)Se and (Ga,In)As solid solutions.…
A new approach for calculating spectral density functions of strongly correlated electron systems is proposed within the exact diagonalization method of dynamical mean-field theory (DMFT). This approach is based on the analytic continuation…
This review is devoted to generalization of dynamical mean-field theory (DMFT) for strongly correlated electronic systems towards the account of different types of additional interactions, necessary for correct physical description of many…