Related papers: Efficient lattice dynamics calculations for correl…
Materials with correlated electrons often respond very strongly to external or internal influences, leading to instabilities and states of matter with broken symmetry. This behavior can be studied theoretically either by evaluating the…
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…
In this paper, we propose an efficient implementation of combining Dynamical Mean field theory (DMFT) with electronic structure calculation based on the local density approximation (LDA). The pseudo-potential-plane-wave method is used in…
The lattice dynamics of Cu3Au, Ni70Pt30, Pd90Fe10, and Pd96Fe04 intermetallic is studied using the DFT calculations. We calculated the phonon dispersions and phonon densities of states along two high symmetry paths of the Brillouin zone by…
We compute the phonon dispersion, density of states, and the Gr\"uneisen parameters of bulk palladium in the combined density functional theory (DFT) and dynamical mean-field theory (DMFT). We find good agreement with experimental results…
In this paper, we show how to calculate analytical atomic forces within self-consistent density functional theory + dynamical mean-field theory (DFT+DMFT) approach in the case when ultra-soft or norm-conserving pseudopotentials are used. We…
The lattice dynamics for NiCo, NiFe, NiFeCo, NiFeCoCr, and NiFeCoCrMn medium to high entropy alloy have been investigated using the DFT calculation. The phonon dispersions along three different symmetry directions are calculated by the…
We introduce an efficient finite-element approach for large-scale real-space pseudopotential density functional theory (DFT) calculations incorporating noncollinear magnetism and spin-orbit coupling. The approach, implemented within the…
The crystal structure and lattice phonons of (BEDT-TTF)_2I_3 superconducting \beta-phase are computed and analyzed by the Quasi Harmonic Lattice Dynamics (QHLD) method. Whereas the crystal structure and its temperature and pressure…
These are introductory lectures to some aspects of the physics of strongly correlated electron systems. I first explain the main reasons for strong correlations in several classes of materials. The basic principles of dynamical mean-field…
Dynamical Mean-Field Theory (DMFT) has established itself as a reliable and well-controlled approximation to study correlation effects in bulk solids and also two-dimensional systems. In combination with standard density-functional theory…
Engineering of phonons, i.e., collective lattice vibrations in crystals, is essential for manipulating physical properties of materials such as thermal transport, electron-phonon interaction, confinement of lattice vibration, and optical…
We introduce a new linear response method to study the lattice dynamics of materials with strong correlations. It is based on a combination of dynamical mean field theory of strongly correlated electrons and the local density functional…
Many materials properties depend on higher-order derivatives of the potential energy surface, yet machine learned interatomic potentials (MLIPs) trained with a standard loss on energy, force, and stress errors can exhibit error in…
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…
This paper presents an ab initio methodology to account for electron-phonon interactions in 2D materials, focusing on transition metal dichalcogenides (TMDCs). It combines density functional theory and maximally localized Wannier functions…
We implemented various DFT+U schemes, including the ACBN0 self-consistent density-functional version of the DFT+U method [Phys. Rev. X 5, 011006 (2015)] within the massively parallel real-space time-dependent density functional theory…
Quantitative prediction of electronic properties in correlated materials requires simulations without empirical truncations and parameters. We present a method to achieve this goal through a new ab initio formulation of dynamical mean-field…
We investigate the excitation of phonons in photoexcited antimony and demonstrate that the entire electron-lattice interactions, in particular coherent and incoherent electron-phonon coupling, can be probed simultaneously. Using femtosecond…
Grimme's DFT-D dispersion contribution to interatomic forces constants, required for the computation of the phonon band structures in density-functional perturbation theory, has been derived analytically. The implementation has then been…