Related papers: Efficient algorithm based on Liechtenstein method …
We present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. Spin-orbit coupling is thus taken into account for the evaluation of relativistically transformed (one-electron) Hamiltonian. As the…
The expensive cost of computing exact exchange in periodic systems limits the application range of density functional theory with hybrid functionals. To reduce the computational cost of exact change, we present a range-separated algorithm…
We report on {\it ab initio} time-dependent spin dynamics simulations for a two-center magnetic molecular complex based on time-dependent non-collinear spin density functional theory. In particular, we discuss how the dynamical behavior of…
An advantageous feature of piecewise constant policy timestepping for Hamilton-Jacobi-Bellman (HJB) equations is that different linear approximation schemes, and indeed different meshes, can be used for the resulting linear equations for…
We present a method for calculating the kinetic energy of localised functions represented on a regular real space grid. This method uses fast Fourier transforms applied to restricted regions commensurate with the simulation cell and is…
In this paper, we compute a low order approximation of a system of large order $n$ that matches $\nu$ moments of order $j_i$ of the transfer function, at $\nu$ interpolation points, has $\ell$ poles and $k$ zeros fixed and also matches…
Accurate computational screening of candidate materials promises to accelerate the discovery of higher-efficiency organic photovoltaics (OPVs). However, modelling charge separation in OPVs is challenging because accurate models must include…
A simple ``brute-force'' parallelisation procedure for the computational implementation of high-order coupled cluster method (CCM) calculations is presented here. This approach is investigated and illustrated by an application of high-order…
We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on…
Two approaches for the efficient rational approximation of the Fermi-Dirac function are discussed: one uses the contour integral representation and conformal mapping and the other is based on a version of the multipole representation of the…
The local Lipschitz constant of a neural network is a useful metric with applications in robustness, generalization, and fairness evaluation. We provide novel analytic results relating the local Lipschitz constant of nonsmooth vector-valued…
In the search for an accurate and computationally efficient approximation to the exact exchange potential of Kohn-Sham density functional theory, we recently compared various semilocal exchange potentials to the exact one [F. Tran et al.,…
We have developed a physically-intuitive method to calculate the local lattice constant as a function of position in a high-resolution transmission electron microscopy image by performing a two-dimensional fast Fourier transform. We apply a…
Perdew-Zunger self-interaction correction (PZ-SIC) offers a route to remove self-interaction errors on an orbital-by-orbital basis. A recent formulation of PZ-SIC by Pederson, Ruzsinszky and Perdew proposes restricting the unitary…
We propose an effective model on the basis of a $j$-$j$ coupling scheme to describe local $f$-electron states for realistic values of Coulomb interaction $U$ and spin-orbit coupling $\lambda$, for future development of microscopic theory of…
The distance of a stabilizer quantum code is a very important feature since it determines the number of errors that can be detected and corrected. We present three new fast algorithms and implementations for computing the symplectic…
This paper deals with the kernel-based approximation of a multivariate periodic function by interpolation at the points of an integration lattice -- a setting that, as pointed out by Zeng, Leung, Hickernell (MCQMC2004, 2006) and Zeng,…
The approximate atomic self-interaction corrections (ASIC) method to density functional theory is put to the test by calculating the exchange interaction for a number of prototypical materials, critical to local exchange and correlation…
Correlated Basis Function theory and Fermi Hypernetted Chain technique are extended to study medium-heavy, doubly closed shell nuclei in j-j coupling scheme, with different single particle wave functions for protons and neutrons and isospin…
The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…