相关论文: Quantum vibronic effects on the electronic propert…
We study the effect of quantum vibronic coupling on the electronic properties of carbon allotropes, including molecules and solids, by combining path integral first principles molecular dynamics (FPMD) with a colored noise thermostat. In…
The renormalization of the band structure at zero temperature due to electron-phonon coupling is investigated in diamond, BN, LiF and MgO crystals. We implement a dynamical scheme to compute the frequency-dependent self-energy and the…
Diamond is studied by path integral molecular dynamics simulations of the atomic nuclei in combination with a tight-binding Hamiltonian to describe its electronic structure and total energy. This approach allows us to quantify the influence…
We investigate the impact of quantum vibronic coupling on the electronic properties of solid-state spin defects using stochastic methods and first principles molecular dynamics with a quantum thermostat. Focusing on the negatively charged…
We present an accurate computational study of the electronic structure and lattice dynamics of solid molecular hydrogen at high pressure. The band-gap energies of the $C2/c$, $Pc$, and $P6_3/m$ structures at pressures of 250, 300, and 350…
We develop a first-principles approach for the treatment of vibronic interactions in solids that overcomes the main limitations of state-of-the-art electron-phonon coupling formalisms. In particular, anharmonic effects in the nuclear…
Diamondoids are a unique form of carbon nanostructure best described as hydrogen-terminated diamond molecules. Their diamond-cage structures and tetrahedral sp3 hybrid bonding create new possibilities for tuning electronic band gaps,…
Electronic and optical properties of materials are affected by atomic motion through the electron-phonon interaction: not only band gaps change with temperature, but even at absolute zero temperature, zero-point motion causes band-gap…
The frozen-phonon method, used to calculate electron-phonon coupling effects, requires calculations of the investigated structure using atomic coordinates displaced according to a certain phonon eigenmode. The process of "freezing-in" the…
Effects of nuclear dynamics on the energetics of polythiophene relevant for the performance of organic solar cells are studied for the first time. Nuclear motions change the expectation values of frontier orbital energies and the band gap…
Here we present theoretical studies of the effect of vibronic coupling on nonlinear transport characteristics (current-voltage and conductance-voltage) in molecular electronic devices. Considered device is composed of molecular quantum dot…
Anharmonic atomic motions can strongly influence the optoelectronic properties of materials but how these effects are connected to the underlying phonon band structure is not understood well. We investigate how the electronic band gap is…
We present density-functional theory (DFT) and quantum Monte Carlo (QMC) calculations designed to resolve experimental and theoretical controversies over the optical properties of H-terminated C nanoparticles (diamondoids). The QMC results…
Lattice vibrations within crystalline solids, or phonons, provide information on a variety of important material characteristics, from thermal qualities to optical properties and phase transition behaviour. When the material contains light…
Accurate electronic bandstructures of solids are indispensable for a wide variety of applications and should provide a sound prediction of phonon-induced band gap renormalization at finite temperatures. We employ our previously introduced…
We present a vibrational dynamical mean-field theory (VDMFT) of the dynamics of atoms in solids with anharmonic interactions. Like other flavors of DMFT, VDMFT maps the dynamics of a periodic anharmonic lattice of atoms onto those of a…
We introduce a general approach for the simulation of quantum vibrational states of (symmetric and asymmetric) double-well potentials in molecules and materials for thermodynamic and spectroscopic applications. The method involves solving…
Organic molecular crystals are expected to feature appreciable electron-phonon interactions that influence their electronic properties at zero and finite temperature. In this work, we report first-principles calculations and an analysis of…
We present a method to efficiently combine the computation of electron-electron and electron-phonon self-energies, which enables the evaluation of electron-phonon coupling at the $G_0W_0$ level of theory for systems with hundreds of atoms.…
Phonon properties of realistic materials are routinely calculated within the Density Functional Perturbation Theory\,(DFPT). This is a semi--classical approach where the atoms are assumed to oscillate along classical trajectories immersed…