相关论文: Theory of the special displacement method for elec…

Recently, Zacharias et al [Phys. Rev. Lett. 115, 177401 (2015)] developed a new ab initio theory of temperature-dependent optical absorption spectra and band gaps in semiconductors and insulators. In that work the zero-point renormalization…

The electronic band structure, describing the periodic dependence of electronic quantum states on lattice momentum in reciprocal space, is a fundamental concept in solid-state physics. However, it's only well-defined for static nuclei. To…

On the basis of the self-consistent phonon theory and the special displacement method, we develop an approach for the treatment of anharmonicity in solids. We show that this approach enables the efficient calculation of…

Using a computationally inexpensive frozen phonon approach we have developed a technique which can be used to screen large unit cell materials and systems for enhanced superconducting critical temperatures. The method requires only density…

We provide a numerical method to calculate comprehensively the microwave and the laser spectra of ultracold bosonic atoms in optical lattices at finite temperatures. Our formulation is built up with the sum rules, up to the second order,…

The electron-phonon interaction contribution to the electronic energies is included in density functional total energy calculations with ab initio pseudopotentials via the Allen formalism [Phys. Rev. B 18, 5217 (1978)] to obtain temperature…

In this work we explore the fidelity of numerical approximations to the analytic spectra of hyperbolic partial differential equation systems with variable coefficients. We are particularly interested in the ability of discrete methods to…

A simple exact-exchange density-functional method for a quasi-two-dimensional electron gas with variable density is presented. An analytical expression for the exact-exchange potential with only one occupied subband is provided, without…

We compute the finite-temperature single-particle spectral function of a one-dimensional Luttinger liquid coupled to an optical phonon band. The calculation is performed exactly for the case in which electron-phonon coupling is purely…

Flat-band (FB) materials have emerged as promising platforms for exploring exotic quantum phases. While numerous candidates have recently been identified through spectroscopic techniques such as angle-resolved photoemission spectroscopy,…

The optical properties of defects in solids produce rich physics, from gemstone coloration to single-photon emission for quantum networks. Essential to describing optical transitions is electron-phonon coupling, which can be predicted from…

Small displacement methods have been successfully used to calculate the lattice dynamical properties of crystals. It involves displacing atoms by a small amount in order to calculate the induced forces on all atoms in a supercell for the…

We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The…

The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…

Vibrational dynamics governs the fundamental properties of molecular crystals, shaping their thermodynamics, mechanics, spectroscopy, and transport phenomena. However desirable, the first-principles calculation of solid-state vibrations,…

Finite-field calculations in periodic insulators are technically and conceptually challenging, due to fundamental problems in defining polarization in extended solids. While significant progress has been made recently with the establishment…

We present an approach to solid-state electronic-structure calculations based on the finite-element method. In this method, the basis functions are strictly local, piecewise polynomials. Because the basis is composed of polynomials, the…

Several past studies have described how absorption spectroscopy can be used to determine spatial temperature variations along the optical path by measuring the unique, nonlinear response to temperature of many molecular absorption…

We present a fast and stable numerical technique to obtain the self-energy terms of electrodes for first-principles electron-transport calculations. Although first-principles calculations based on the real-space finite-difference method are…

We propose a new method to compute band structures of dispersive photonic crystals. It can treat arbitrarily frequency-dependent, lossy or lossless materials. The band structure problem is first formulated as the eigenvalue problem of an…