Related papers: Efficient Computation of the Long-Range Exact Exch…
Hybrid density functionals show great promise for chemically-accurate first principles calculations, but their high computational cost limits their application in non-trivial studies, such as exploration of reaction pathways of adsorbents…
We combine density-functional theory with density-matrix functional theory to get the best of both worlds. This is achieved by range separation of the electronic interaction which permits to rigorously combine a short-range density…
We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of…
We develop a systematic derivation for the Limber approximation to the angular cross-power spectrum of two random fields, as a series expansion in 1/(\ell+1/2). This extended Limber approximation can be used to test the accuracy of the…
An eikonal expansion is used to provide systematic corrections to the eikonal approximation through order $1/k^2$, where $k$ is the wave number. Electron wave functions are obtained for the Dirac equation with a Coulomb potential. They are…
The Heavy Quark Expansion (HQE) is the major tool to perform calculations for inclusive semileptonic $B\to X_cl\bar{\nu}$ and, consequently, for precision determinations of the CKM matrix element $V_{cb}$. To further improve precision, we…
A complete and consistent inversion technique is proposed to derive an accurate interaction potential from an effective-range function for a given partial wave in the neutral case. First, the effective-range function is Taylor or Pad\'e…
We use functional methods to compute one-loop effects in Heavy Quark Effective Theory. The covariant derivative expansion technique facilitates the efficient extraction of matching coefficients and renormalization group evolution equations.…
We present an analysis of the static exchange-correlation (XC) kernel computed from hybrid functionals with a single mixing coefficient such as PBE0 and PBE0-1/3. We break down the hybrid XC kernels into the exchange and correlation parts…
We develop an efficient algorithm for evaluating divergent perturbation expansions of field theories in the bare coupling constant g_B for which we possess a finite number L of expansion coefficients plus two more informations: The…
The Coulomb corrections to the helicity amplitudes of high-energy photon splitting are examined. The consideration is based on the amplitudes obtained exactly in the parameter Z\alpha within the quasiclassical approach valid for small…
A long-standing puzzle in density-functional theory is the issue of the long-range behavior of the Kohn-Sham exchange-correlation potential at metal surfaces. As an important step towards its solution, it is proved here, through a rigurouos…
Using a linear combination of atomic orbitals approach, we report a systematic comparison of various Density Functional Theory (DFT) and hybrid exchange-correlation functionals for the prediction of the electronic and structural properties…
We present a general method for determining screened Coulomb parameters in molecular assemblies, in particular organic molecular crystals. This allows us to calculate the interaction parameters used in a generalized Hubbard model…
Using only a limited number of computationally expensive functions, we show a way how to construct accurate and computationally efficient approximations of the Colebrook equation for flow friction. The presented approximations are based on…
In order to assess the accuracy of commonly used approximate exchange-correlation density functionals, we present a comparison of accurate exchange and correlation potentials, exchange energy densities and energy components with the…
The Hartree-Fock exchange operator is an integral operator arising in the Hartree-Fock method and replaced by a multiplicative operator (a local potential) in Kohn-Sham density functional theory. This article presents a detailed analysis of…
In the framework of density-functional theory, several popular density functionals for exchange and correlation have been constructed to satisfy a local form of the Lieb-Oxford bound. In its original global expression, the bound represents…
The electron-screening acceleration of laboratory fusion reactions at astrophysical energies is an unsolved problem of great importance to astrophysics. That effect is modeled here by considering the fusion of hydrogen-like atoms whose…
If the LHC run 2 will not provide conclusive hints for new resonant Physics beyond the Standard Model, dedicated and consistent search strategies at high momentum transfers will become the focus of searches for anticipated deviations from…