Related papers: Direct ab initio calculation of the dynamical matr…

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…

In this paper, we study the nonlinear inverse problem of estimating the spectrum of a system matrix, that drives a finite-dimensional affine dynamical system, from partial observations of a single trajectory data. In the noiseless case, we…

Ab initio approaches are introduced for calculations of inelastic losses and vibrational damping in core level x-ray and electron spectroscopies. From the dielectric response function we obtain system-dependent self-energies, inelastic mean…

We present the basic principles of exact diagonalization and (dynamical) density-matrix renormalization-group approaches to the calculation of ground state and dynamical properties in electron-phonon systems.

We present a computational protocol, based on density matrix perturbation theory, to obtain non-adiabatic, frequency-dependent electron-phonon self-energies for molecules and solids. Our approach enables the evaluation of electron-phonon…

We apply standard, first-principles calculations to a complete treatment of lattice dynamics in the harmonic approximation. The algorithm makes use of the straightforward ``frozen-phonon'' approach to the calculation of vibrational spectra…

High-resolution electron energy loss spectroscopy measurements have been carried out on an optimally doped cuprate Bi2Sr2CaCu2O8+{\delta}. The momentum-dependent linewidth and the dispersion of an A1 optical phonon are obtained. Based on…

This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudo-potential method. Several specialized topics are treated, including…

Using the dynamical matrix of a crystal obtained from ab initio calculations, we have evaluated for the first time the strength of the dynamic flexoelectric effect and found it comparable to that of the static bulk flexoelectric effect, in…

We present an accurate and efficient formulation for the calculation of phonons in real-space Kohn-Sham density functional theory. Specifically, employing a local exchange-correlation functional, norm-conserving pseudopotential in the…

A new {\it ab initio} theoretical formulation to calculate $Z_{eff}$ and hence the positron annihilation rates is presented using the on-shell and half-offshell T-matrix scattering amplitudes without any explicit use of the scattering wave…

We consider a sequence of matrices that are associated to Markov dynamical systems and use determinant-free linear algebra techniques (as well as some algebra and complex analysis) to rigorously estimate the eigenvalues of every matrix…

We present a new method to compute resonance Raman spectra based on ab initio level calculations using the frequency-dependent Placzek approximation. We illustrate the efficiency of our hybrid quantum-classical method by calculating the…

The use of energy functionals based on density as the basic variable is advocated for ab initio molecular dynamics. It is demonstrated that the constraint of positivity of density can be incorporated easily by using square root density for…

Phonon calculations based on first principle electronic structure theory, such as the Kohn-Sham density functional theory, have wide applications in physics, chemistry and material science. The computational cost of first principle phonon…

We report first-principles calculations of the phonon dispersion spectrum, thermal expansion, and heat capacity of uranium dioxide. The so-called direct method, based on the quasiharmonic approximation, is used to calculate the phonon…

We carry out highly accurate \emph{ab initio} path integral Monte Carlo (PIMC) simulations to directly estimate the free energy of various warm dense matter systems including the uniform electron gas and hydrogen without any nodal…

We present an ab initio approach for the calculation of phonon self-energies and their fluctuation diagnostics, which allows us to identify the electronic processes behind phonon anomalies. Application to the transition-metal-dichalcogenide…

In this paper we investigate from first principles the effect of the electron-phonon interaction in two paradigmatic nanostructures: trans-polyacetylene and polyethylene. We found that the strong electron-phonon interaction leads to the…

Phonon lifetime calculations from first principles usually rely on time consuming molecular dynamics calculations, or density functional perturbation theory (DFPT) where the zero temperature crystal structure is assumed to be dynamically…