Related papers: Optimized Gaussian exponents for Goedecker-Teter-H…
The comparison study of high pressure superconducting state of recently synthesized H$_3$S and PH$_3$ compounds are conducted within the framework of the strong-coupling theory. By generalization of the standard Eliashberg equations to…
We study the lattice dynamics of group IV semiconductors using fully ab-initio extended Hubbard functional. The onsite and intersite Hubbard interactions are determined self-consistently with recently developed pseudohybrid functionals and…
Energy levels of germanium, tin and lead together with their single, double and triple ionized positive ions have been calculated using the $V^{N-M}$ approximation suggested in the previous work (Dzuba, physics/0501032) (M=4 - number of…
We present a Gaussian-basis implementation of orbital-free density-functional theory (OF-DFT) in which the trust-region image method (TRIM) is used for optimization. This second-order optimization scheme has been constructed to provide…
We present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as Gaussian mixtures whose terms are selected…
We present numerical experiments for geophysics electromagnetic (EM) modeling based upon high-order edge elements and supervised $h+p$ refinement approaches on massively parallel computers. Our high-order $h+p$ refinement strategy is based…
A new pseudopotential generation method is presented which significantly improves transferability. The method exploits the flexibility contained in the separable Kleinman-Bylander form of the nonlocal pseudopotential [Phys. Rev. Lett. 48,…
Calculating highly accurate thermochemical properties of condensed matter via wave function-based approaches (such as e.g. Hartree-Fock or hybrid functionals) has recently attracted much interest. We here present two strategies providing…
In this paper we show that we can use a modified version of the h-p spectral element method proposed in \cite{duttora1,duttom,duttora2,tomarth} to solve elliptic problems with general boundary conditions to exponential accuracy on polygonal…
Density functional theory (DFT) can run into serious difficulties with localized states in elements such as transition metals with occupied-d states and oxygen. In contrast, Hartree-Fock (HF) method can be a better approach for such…
Although the H-formulation has proven to be one of the most versatile formulations used to accurately model superconductors in the finite element method, the use of vector dependent variables in non-conducting regions leads to unnecessarily…
Using supersymmetry techniques analytical expressions for the average of the fidelity amplitude f_epsilon(tau)=< psi(0)| exp(2 pi i H_epsilon tau) exp(-2 pi i H_0 tau)| psi(0) > are obtained, where H_epsilon=H_0+(sqrt{epsilon}/(2 pi) )*V,…
We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…
We extend the approach of [Smith et al. 2019] to derive analytical expressions for the eigenvalues and eigenmatrices of an isotropic membrane energy density function $\psi : \mathbb{R}^{3x2} \to \mathbb{R}$. Clamping the eigenvalue…
In [Bonito et al., J. Comput. Phys. (2022)], a local discontinuous Galerkin method was proposed for approximating the large bending of prestrained plates, and in [Bonito et al., IMA J. Numer. Anal. (2023)] the numerical properties of this…
In this paper, we introduce an efficient, linear algebra-based method for optimizing supercell selection to determine Heisenberg exchange parameters from DFT calculations. A widely used approach for deriving these parameters involves…
The methods which are actively used for electronic structure calculations of low-lying states of heavy- and superheavy-element compounds are briefly described. The advantages and disadvantages of calculations with the Dirac-Coulomb-Breit…
We present an ab initio description of optical and shallow-core x-ray absorption spectroscopies in a unified formalism based on the pseudopotential plane-wave method at the level of the Bethe-Salpeter equation (BSE) within Green's functions…
This paper presents a detailed investigation of FeCr-based quaternary Heusler alloys. By using ultrasoft pseudopotential, electronic and magnetic properties of the compounds are studied within the framework of Density Functional Theory…
We introduce a finite-range pseudopotential built as an expansion in derivatives up to next-to-next-to-next-to-leading order (N$^3$LO) and we calculate the corresponding nonlocal energy density functional (EDF). The coupling constants of…