Related papers: First-principles dynamics of electrons and phonons
Over the past decade, experimental microscopy and spectroscopy have made significant progress in the study of the morphological, optical, electronic and transport properties of materials. These developments include higher spatial…
In this article we present a novel semi-analytical approach to calculate first-order electron-vibration coupling constants within the framework of density functional theory. It combines analytical expressions for the first-order derivative…
An algorithm for first-principles electronic structure calculations having a computational cost which scales linearly with the system size is presented. Our method exploits the real-space localization of the density matrix, and in this…
The work examines the effect of multiple photon emission on the quantum mechanical state of an electron emitting synchrotron radiation and on the intensity of that radiation. Calculations are done with the variant of perturbation theory…
Physical and chemical systems can be characterized by their natural frequency and energy scales. It is hardly an exaggeration that most of what we know about such systems, from the acoustics of a violin to the energy levels of atoms, comes…
Strong electron-electron interactions are known to significantly modify the electron-phonon coupling relative to the predictions of density functional theory, but this effect is challenging to calculate with realistic theories of strongly…
The coupling between electrons and phonons plays important roles in physics, chemistry and biology. However, the accurate calculation of the electron-phonon coupling constants is computationally expensive as it involves solving the…
While calculations and measurements of single-particle spectral properties often offer the most direct route to study correlated electron systems, the underlying physics may remain quite elusive, if information at higher particle levels is…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…
Intervalley collisions, which scatter electrons from one valley or band to another, can be detrimental to thermoelectric performance in materials with multiple valleys/bands. In this study, density functional theory is used to investigate…
Conventional methods to calculate the thermodynamics of crystals evaluate the harmonic phonon spectra and therefore do not work in frequent and important situations where the crystal structure is unstable in the harmonic approximation, such…
Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…
Spectral distribution functions of electron-phonon interaction $\alpha^2F(\omega )$ obtained by ab initio linear--response calculations are used to describe various superconducting and transport properties in a number of elemental metals…
Magnetic materials are crucial for manipulating electron spin and magnetic fields, enabling applications in data storage, spintronics, charge transport, and energy conversion, while also providing insight into fundamental quantum phenomena.…
$Ab-initio$ probabilities of phonon-assisted intervalley scattering of electrons in the conduction bands of ternary chalcopyrite compounds $ZnSiP_2$ and $ZnGeP_2$ between the central $\Gamma$ minima and the lowest lateral minima (valleys)…
The exploration of the rich dynamics of electrons is a frontier in fundamental nano-physics. The dynamical behavior of electrons is dominated by random and chaotic thermal motion with ultrafast ($\approx$ ps) and nanoscale scatterings. This…
Grain boundaries play a major role for electron transport in graphene sheets grown by chemical vapor deposition. Here we investigate the electronic structure and transport properties of idealized graphene grain boundaries (GBs) in…
We have developed a computational method to describe the nonlinear light propagation of an intense and ultrashort pulse at oblique incidence on a flat surface. In the method, coupled equations of macroscopic light propagation and…
Raman spectra obtained by the inelastic scattering of light by crystalline solids contain contributions from first-order vibrational processes (e.g. the emission or absorption of one phonon, a quantum of vibration) as well as higher-order…
The momentum-dependent local-ansatz (MLA) wavefunction describes well correlated electrons in solids in both the weak and strong interaction regimes. In order to apply the theory to the realistic system, we have extended the MLA to the…