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The quest for topological superconductors triggers revived interests in resolving non-s-wave pairing channels mediated by phonons. While density functional theory and density functional perturbtaion theory have established a powerful…
We have performed a comprehensive computational study of the vibrational properties and electron-phonon couplings in the three known polymorphs of pentacene. Vibrational patterns and electron-phonon interactions were calculated at several…
We recently proposed a high-pressure and high-temperature P-62m-symmetry polymorph for CaF2 on the basis of ab-initio random structure searching and density-functional theory calculations [Phys. Rev. B 95, 054118 (2017)]. We revisit this…
Ab initio downfolding describes the electronic structure of materials within a low-energy subspace, often around the Fermi level. Typically starting from mean-field calculations, this framework allows for the calculation of one- and…
Non-Abelian states of matter, in which the final state depends on the order of the interchanges of two quasiparticles, can encode information immune from environmental noise with the potential to provide a robust platform for topological…
Laser control of solids was so far mainly discussed in the context of strong classical nonlinear light-matter coupling in a pump-probe framework. Here we propose a quantum-electrodynamical setting to address the coupling of a…
We investigate the electron-phonon cooling power in disordered electronic systems with a special focus on mesoscopic superconducting proximity structures. Employing the quasiclassical Keldysh Green's function method, we obtain a general…
Understanding and simulating the thermodynamic and dynamical properties of materials affected by strong ionic anharmonicity is a central challenge in material science. Much interest is in material displaying critical displacive behaviour,…
Selftrapping has been traditionally studied on the assumption that quasiparticles interact with harmonic phonons and that this interaction is linear in the displacement of the phonon. To complement recent semiclassical studies of…
The anharmonic self energy of two zone boundary phonons were computed to lowest order for AlH$_3$ in the $Pm\bar 3n$ structure at 110 GPa. The wavevector and branch index corresponding to these modes are situated in a region of phase space…
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…
We develop a theoretical and computational framework to study polarons in semiconductors and insulators from first principles. Our approach provides the formation energy, excitation energy, and wavefunction of both electron and hole…
We extend the two leading methods for the \emph{ab initio} computational descrip tion of phonon-mediated superconductors, namely Eliashberg theory and density fu nctional theory for superconductors (SCDFT), to include plasmonic effects.…
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…
Electron-phonon superconductors at high pressures have displayed the highest values of critical superconducting temperature $T_c$ on record, now rapidly approaching room temperature. Despite the importance of high-$P$ superconductivity in…
This article derives an electron-phonon interaction suitable for interpreting ultrasonic attenuation measurements in the ruthenate and cuprate superconductors. The huge anisotropy found experimentally (Lupien et al., 2001) in Sr2RuO4 in the…
The electron-phonon coupling (EPC) is a ubiquitous interaction in condensed systems and plays a vital role in shaping the electronic properties of materials. Yet, achieving coherent manipulation of electron-phonon coupling has posed a…
Density functional perturbation theory calculations of alpha-quartz using extended norm conserving pseudopotentials have been used to study the elastic properties and phonon dispersion relations along various high symmetry directions as a…
The non-equilibrium dynamics of matter excited by light may produce electronic phases that do not exist in equilibrium, such as laser-induced high-transition-temperature superconductivity. Here we simulate the dynamics of a metal driven at…
A topological superconductor features at its boundaries and vortices Majorana fermions, which are potentially applicable for topological quantum computations. The scarcity of the known experimentally verified physical systems with…