Related papers: Phonons from Density-Functional Perturbation Theor…

In this work we present a new basis set for electronic structures (Density Functional Theory (DFT)) calculations. This basis set extends Soler Williams Linearized Augmented Plane Wave (SLAPW) basis sets by allowing variable Muffin Tin (MT)…

Two-dimensional mixtures of dipolar colloidal particles with different dipole moments exhibit extremely rich self-assembly behaviour and are relevant to a wide range of experimental systems, including charged and super-paramagnetic colloids…

We have formulated and implemented a fully charge-self-consistent density functional theory plus dynamical mean field theory methodology which enables an efficient calculation of the total energy of realistic correlated electron systems.…

The van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] is a promising approach for including dispersion in approximate density functional theory exchange-correlation functionals. Indeed, an…

The phonon spectra of solids, described through the measurable vibrational density of states (VDOS), provide a wealth of information about the underlying atomic structure and bonding, and they determine fundamental macroscopic properties…

Ion diffusion is important in a variety of applications, yet fundamental understanding of the diffusive process in solids is still missing, especially considering the interaction of lattice vibrations (phonons) and the mobile species. In…

We present a numerical approach to the solution of elastic phonon scattering problems based on a frequency domain decomposition of the atomistic equations of motion and the use of perfectly matched layer or PML boundaries. Unlike MD…

We provide a comprehensive theoretical framework to study how crystal dislocations influence the functional properties of materials, based on the idea of quantized dislocation, namely a "dislon". In contrast to previous work on dislons…

We present a first-principles methodology, within the context of linear-response theory, that greatly facilitates the perturbative study of physical properties of metallic crystals. Our approach builds on ensemble density-functional theory…

Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…

Phonon-phonon interactions are fundamental to understanding a wide range of material properties, including thermal transport and vibrational spectra. In conventional perturbative approaches, energy conservation during each microscopic…

In this work, we study structural and vibrational properties of multilayer graphene using density-functional theory (DFT) with van der Waals (vdW) functionals. Initially, we analyze how different vdW functionals compare by evaluating the…

Here, we present the phonon calculations for thermodynamic properties, thermal expansion and lattice thermal conductivity of Fe$_{2}$VAl in the temperature range of $300-800$ K and compared with existing experiment. Phonon dispersion is…

We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…

This paper gives a summary of basic concepts of density-functional theory (DFT) and its use in state-of-the-art computations of complex processes in condensed matter physics and materials science. In particular we discuss how microscopic…

Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…

The phonon dispersions of monolayer and few-layer graphene (AB bilayer, ABA and ABC trilayers) are investigated using the density-functional perturbation theory (DFPT). Compared with the monolayer, the optical phonon $E_{2g}$ mode at…

Using density functional theory (DFT) and density functional perturbation theory (DFPT), we investigate the stability and response functions of CsH$_2$PO$_4$, a ferroelectric material at low temperature. This material cannot be described…

The marriage of density functional theory (DFT) and deep learning methods has the potential to revolutionize modern computational materials science. Here we develop a deep neural network approach to represent DFT Hamiltonian (DeepH) of…

We propose an efficient approach within the density-functional theory to determine the phonon structure of infinite solids under finite electric fields. We apply this approach to technological SrTiO$_3$, predicting many unusual…