Related papers: A group theoretical approach to computing phonons …
The infinite reduction of couplings is a tool to consistently renormalize a wide class of non-renormalizable theories with a reduced, eventually finite, set of independent couplings, and classify the non-renormalizable interactions. Several…
The variational stochastic self-consistent harmonic approximation is combined with the calculation of third-order anharmonic coefficients within density-functional perturbation theory and the "$2n+1$" theorem to calculate anharmonic…
We propose a bottom-up approach to the building of particle physics models from string theory. Our building blocks are Type II D-branes which we combine appropriately to reproduce desirable features of a particle theory model: 1) Chirality…
In this paper we consider the numerical approximation of a semilinear reaction-diffusion model problem (PDEs) by means of reduced order methods (ROMs) based on proper orthogonal decomposition (POD). We focus on the time integration of the…
Accelerating inverse design of crystalline materials with generative models has significant implications for a range of technologies. Unlike other atomic systems, 3D crystals are invariant to discrete groups of isometries called the space…
Many Lattice QCD observables of phenomenological interest include so-called all-to-all propagators. The computation of these requires prohibitively large computational resources, unless they are estimated stochastically. This is usually…
We study all of the leading-order contributions to spin relaxation of \textit{conduction} electrons in silicon due to the electron-phonon interaction. Using group theory, $k\cdot p$ perturbation method and rigid-ion model, we derive an…
We present a self-consistent many-body framework for computing phonon-limited electronic transport from first principles, incorporating both beyond-quasiparticle effects and vertex corrections. Using the recently developed first-principles…
The prediction of crystal properties is essential for understanding structure-property relationships and accelerating the discovery of functional materials. However, conventional approaches relying on experimental measurements or density…
The classifications approaches for the crystallographic symmetries of patterns that are more or less periodic in two dimensions are critically reviewed and their relative performance qualitatively evaluated. The information theory based…
$Ab-initio$ 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)…
Phonon-phonon interaction is systematically studied by nonequilibrium Green's function (NEGF) formulism in momentum space at finite temperatures. Within the quasi-particle approximation, phonon frequency shift and lifetime are obtained from…
We present generalizations of Newton's method that incorporate derivatives of an arbitrary order $d$ but maintain a polynomial dependence on dimension in their cost per iteration. At each step, our $d^{\text{th}}$-order method uses…
We introduce a new quantum embedding method to explore spin-phonon interactions in molecular magnets. This technique consolidates various spin/phonon couplings into a limited number of collective degrees of freedom, allowing for a fully…
Properties of systems with exact n-fold screw symmetry (n=2, 3, 4, 6) have been well studied because they can be understood in terms of space groups. On the other hand, existence of materials with approximate screw symmetries, such as…
We present a general method to unfold energy bands of supercell calculations to primitive Brillouin zone using group theoretical techniques, where an isomorphic factor group is introduced to connect the primitive translation group with the…
Session types, types for structuring communication between endpoints in distributed systems, are recently being integrated into mainstream programming languages. In practice, a very important notion for dealing with such types is that of…
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…
The temperature-dependent phonons are a generalization of interatomic force constants varying in T, which as found widespread use in computing the thermal transport of materials. A formal justification for using this combination to access…
Within the framework of the unified theory thermal transport model, the competing contributions of coherent and incoherent terms create a trade-off relationship, posing substantial challenges to achieving a reduction in overall $\rm…