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A new scheme to calculate the exchange tensor $\underline{\underline{J}}_{ij}$ describing in a phenomenological way the anisotropic exchange coupling of two moments in a magnetically ordered system is presented. The ab-initio approach is…
We present a density difference based analysis for a range of orbital--dependent Kohn--Sham functionals. Results for atoms, some members of the neon isoelectronic series and small molecules are reported and compared with ab initio…
A direct orbital optimization method is presented for density functional calculations of excited electronic states using either a real space grid or a plane wave basis set. The method is variational, provides atomic forces in the excited…
A new method to obtain a local parameterization for the exchange term in the many--body electronic problem is presented. The approach amounts to the introduction of a coordinate dependent electron effective mass. Numerical results for…
We present a new linear scaling method for the energy minimization step of semiempirical and first-principles Hartree-Fock and Kohn-Sham calculations. It is based on the self-consistent calculation of the optimum localized orbitals of any…
In this short exposition, we describe equilibria and periodic orbits in terms of the flow map, {\Phi}, and discuss the essentials of the Jacobian-free Newton-Krylov (JFNK) method that can be used to find them. This method requires little…
Simulating complex spin systems, known for high frustration and entanglement, presents significant challenges due to their intricate energy landscapes. This study focuses on the $J_{1}-J_{2}$ Heisenberg model, renowned for its rich phase…
We compute the structure factor of the $J_1$-$J_2$ Ising model in an external field on the square lattice within the Cluster Variation Method. We use a four point plaquette approximation, which is the minimal one able to capture phases with…
An exchange-correlation energy functional $ E_{\mathrm xc} $ and the resultant exchange-correlation potential $ v_{\mathrm xc}({\bf r}) $ in density-functional theory are proposed using orbital-dependent coupling-constant-averaged pair…
We propose a new practical algorithm for computing the Feigenbaum constants {\alpha} and {\delta}, having significantly lower time and space complexity than previously used methods. The algorithm builds upon well-known linear algebra…
Given a set of Kohn-Sham orbitals from an insulating system, we present a simple, robust, efficient and highly parallelizable method to construct a set of, optionally orthogonal, localized basis functions for the associated subspace. Our…
Hybrid density functional (HDF) approximations usually deliver higher accuracy than local and semilocal approximations to the exchange-correlation functional, but this comes with drastically increased computational cost. Practical…
We present an efficient algorithm for the all-electron periodic Coulomb matrix based on the Ewald summation combined with the Fourier-transformed Coulomb method. The short-range contributions involving compact densities are evaluated in…
Using lattice approximations of Euclidean space, we develop a way to approximate stable processes that are represented by stochastic integrals over Euclidean space. Via a stable version of the Lindeberg-Feller Theorem we show that the…
We present the detailed formalism of the extremely correlated Fermi liquid theory, developed for treating the physics of the t-J model. We start from the exact Schwinger equation of motion for the Greens function for projected electrons,…
Lipschitz constants are connected to many properties of neural networks, such as robustness, fairness, and generalization. Existing methods for computing Lipschitz constants either produce relatively loose upper bounds or are limited to…
Orbital-free density functional theory promises to deliver linear-scaling electronic structure calculations. This requires the knowledge of the non-interacting kinetic-energy density functional (KEDF), which should be accurate and must…
We analyse a Monte Carlo particle method for the simulation of the calibrated Heston-type local stochastic volatility (H-LSV) model. The common application of a kernel estimator for a conditional expectation in the calibration condition…
Most approximate exchange-correlation functionals used within density functional theory are constructed as the sum of two distinct contributions for exchange and correlation. Separating the exchange component from the entire functional is…
The applicability of a broken symmetry version of the $G_0W_0$ approximation to the calculation of isotropic exchange coupling constants has been studied. Using a simple H--He--H model system the results show a significant and consistent…