Related papers: Interatomic force constants including the DFT-D di…

The hadronic contributions to the muon anomalous magnetic moment and to the shift of the electromagnetic fine structure constant at the scale of Z boson mass are evaluated within dispersively improved perturbation theory (DPT). The latter…

Taking into account the constraints imposed by the lattice symmetry, we calculate the phonon dispersion for graphene with interactions between the first, second, and third nearest neighbors in the framework of the Born--von Karman model.…

We consider diffusion of vibrations in 3d harmonic lattices with strong force-constant disorder. Above some frequency w_IR, corresponding to the Ioffe-Regel crossover, notion of phonons becomes ill defined. They cannot propagate through the…

We present a scheme for the improved description of the long-range interatomic force constants in a more accurate way than the procedure which is commonly used within plane-wave based density-functional perturbation-theory calculations. Our…

A density functional theory (DFT) of lattice fermion models is presented, which uses the single-particle density matrix gamma_{ij} as basic variable. A simple, explicit approximation to the interaction-energy functional W[gamma] of the…

We report an inelastic x-ray scattering investigation of phonons in FeSe superconductor. Comparing the experimental phonon dispersion with density functional theory (DFT) calculations in the non-magnetic state, we found a significant…

Dispersion equations are a common paradigm of collective excitation physics. However, in some systems, dispersion equations contain multivalued functions and their solutions are ambiguous. As an example, we consider graphene on a polar…

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…

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…

In a previous contribution (Mol. Phys. {\bf 103}, xxxx, 2005), we established the suitability of density functional theory (DFT) for the calculation of molecular anharmonic force fields. In the present work, we have assessed a wide variety…

Au-Fe alloys are of immense interest due to their biocompatibility, anomalous hall conductivity, and applications in various medical treatment. However, irrespective of the method of preparation, they often exhibit a high-level of disorder,…

Zirconium hydride is an important material for storage of hydrogen isotopes. Here we report the structural, electronic, vibrational and thermodynamic properties of ZrH2, ZrD2 and ZrT2 using density functional theory (DFT). The structural…

The density-functional based symmetry-adapted perturbation theory [SAPT(DFT)] has been applied to the argon, krypton, and benzene dimers. It is shown that--at a small fraction of computational costs--SAPT(DFT) can provide similar accuracies…

Density functional theory (DFT), one of the most widely utilized methods available to computational chemistry, fails to describe systems with statically correlated electrons. To address this shortcoming, in previous work we transformed DFT…

We analyze intrinsic nonlinearities in two-dimensional polaritonic materials interacting with an optical wave. Focusing on the case of graphene, we show that the second-order nonlinear optical conductivity due to carrier density…

We present a differentiation framework for plane-wave density-functional theory (DFT) that combines the strengths of forward-mode algorithmic differentiation (AD) and density-functional perturbation theory (DFPT). In the resulting AD-DFPT…

Coherent acoustic phonons, whose damping sets the upper bound of quality factors in acoustic resonators, play a critical role in advanced telecommunication and quantum information technologies. Yet, probing their decay in the GHz regime…

Microscopic coupling between the electron spin and the lattice vibration is responsible for an array of exotic properties from morphic effects in simple magnets to magnetodielectric coupling in multiferroic spinels and hematites.…

Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…

Within the framework of density functional perturbation theory (DFPT), we implement and test a novel "metric wave" response-function approach. It consists in the reformulation of an acoustic phonon perturbation in the curvilinear frame that…