Related papers: Improved tetrahedron method for the Brillouin-zone…
As momentum-resolved Electron Energy Loss Spectroscopy (q-EELS) becomes more widely used for phonon measurements, better understanding of the intricacies of the acquired signal is necessary. Selection rules limit the allowed scattering,…
We propose an efficient numerical method to compute the $k$-space second Chern number in four-dimensional (4D) topological systems. Our approach employs an adaptive mesh refinement scheme to evaluate the Brillouin-zone integral, which…
We develop and compare several analytical approximations for the polaron problem in finite-width, non-parabolic conduction bands. The main focus of the work is an extension of the Feynman variational method to a tight-binding lattice, where…
We introduce techniques to treat numerically Mellin-Barnes integrals in physical regions, which arise in the need of the computation of Feynman integrals for the electroweak two-loop corrections to the pseudo observables at the Z-boson…
When described through a plane-wave basis set, the inclusion of exact nonlocal exchange in hybrid functionals gives rise to a singularity, which slows down the convergence with the density of sampled $k$ points in reciprocal space. In this…
Solutions to the phonon Boltzmann transport equation under the relaxation-time approximation (RTA) are fundamentally limited in that they do not account for the off-diagonal elements of the scattering matrix, which encode intermode energy…
We compute the anharmonic shift of the phonon frequencies in MgB2, using density functional theory. We explicitly take into account the scattering between different phonon modes at different q-points in the Brillouin zone. The shift of the…
We present the calculation of the mixed two-loop QCD/electroweak corrections to hadronic W boson decays within the Standard Model. The optical theorem is applied to the W boson two-point function. The multi-scale integrals are computed with…
The higher-order corrections become increasingly important with experiments reaching sub-percent level of uncertainty as they look for physics beyond the Standard Model. Our goal is to address the full set of two-loop electroweak…
We report ab-inito density functional theory calculation of phonons in cubic phase of ZrW2O8 in the entire Brillouin zone and identify specific anharmonic phonons that are responsible for large negative thermal expansion (NTE) in terms of…
Neutron resonance spin-echo spectroscopy was used to monitor the temperature evolution of the linewidths of transverse acoustic phonons in lead across the superconducting transition temperature, $T_c$, over an extended range of the…
Calculations of properties of materials require performing numerical integrals over the Brillouin zone (BZ). Integration points in density functional theory codes are uniformly spread over the BZ (despite integration error being…
A method is presented for the evaluation of integrals on tetrahedra where the integrand has an integrable singularity at one vertex. The approach uses a transformation to spherical polar coordinates which explicitly eliminates the…
The Bethe-Salpeter formalism represents the most accurate method available nowadays for computing neutral excitation energies and optical spectra of crystalline systems from first principles. Bethe-Salpeter calculations yield very good…
In the past five years enormous progress has been made in the ab initio calculations of the optical response of electrons in semiconductors. The calculations include the Coulomb interaction between the excited electron and the hole left…
Multi-loop integrals can be evaluated numerically using Mellin-Barnes representations. Here this technique is applied to the calculation of electroweak two-loop correction with closed fermion loops for two observables: the effective weak…
An accurate and consistent theory of phonons in metals requires that all long-range Coulomb interactions between charged particles (electrons and ions) be treated on equal footing. So far, all attempts to deal with this non-perturbative…
We study the Back and Forth Error Compensation and Correction (BFECC) method for linear hyperbolic PDE systems. The BFECC method has been applied to schemes for advection equations to improve their stability and order of accuracy. Similar…
A measurement of the hadron energy spectrum in inclusive semileptonic $B$ decays is proposed as a viable method for extracting $|V_{ub}|$. Compared to the traditional energy spectrum of the charged lepton, the hadron energy spectrum…
Using the Lorentz Integral Transform (LIT) method we compare the results for the triton total photodisintegration cross section obtained using the Correlated Hyperspherical Harmonics (CHH) and the Effective Interaction Hyperspherical…