相关论文: Hubbard parameters from density-functional perturb…
Two of the most widely used electronic structure theory methods, namely Hartree-Fock and Kohn-Sham density functional theory, both requires the iterative solution of a set of Schr\"odinger-like equations. The speed of convergence of such…
Recently several studies have jointly analysed data from different cosmological probes with the motivation of estimating cosmological parameters. Here we generalise this procedure to take into account the relative weights of various probes.…
The magnetic, noncollinear parametrization of Dudarev's DFT+$U$ method is generalized to fully-relativistic ultrasoft pseudopotentials. We present the definition of the DFT+$U$ total energy functional, and the calculation of forces and…
We obtain a robust, non-parametric, estimate of the Hubble constant from galaxy linear diameters calibrated using HST Cepheid distances. Our method is independent of the parametric form of the diameter function and the spatial distribution…
Hubbard-corrected density-functional theory has proven to be successful in addressing self-interaction errors in 3D magnetic materials. However, the effectiveness of this approach for 2D magnetic materials has not been extensively explored.…
A method is presented to calculate from first principles the higher-order elastic constants of a solid material. The method relies on finite strain deformations, a density functional theory approach to calculate the Cauchy stress tensor,…
A novel evolutionary method is introduced that can be used for constraining the parameters and theoretical models of Cosmology. The newly proposed algorithm, which is inherently parallel by design, is able to obtain the full potential of…
We employ a high-order perturbative expansion to characterize the ground state of the Mott phase of the one-dimensional Bose-Hubbard model. We compute for different integer filling factors the energy per lattice site, the two-point and…
Latent variable models with hidden binary units appear in various applications. Learning such models, in particular in the presence of noise, is a challenging computational problem. In this paper we propose a novel spectral approach to this…
In this work we discuss the problem of selecting suitable approximators from families of parameterized elementary functions that are known to be dense in a Hilbert space of functions. We consider and analyze published procedures, both…
The last decade has seen a large increase in the number of electronic-structure calculations that involve adding a Hubbard term to the local density approximation band-structure Hamiltonian. The Hubbard term is then solved either at the…
Parameter estimation is one of the most important tasks in statistics, and is key to helping people understand the distribution behind a sample of observations. Traditionally parameter estimation is done either by closed-form solutions…
The Hubbard \emph{U} of the \emph{3d} transition metal series as well as SrVO$_{3}$, YTiO$_{3}$, Ce and Gd has been estimated using a recently proposed scheme based on the random-phase approximation. The values obtained are generally in…
In this paper, we consider the problem of estimating parameters of a linear regression model. Using a hybrid systems framework, a hybrid algorithm is proposed allowing the estimate to converge to the exact value of the unknown parameters in…
A self-contained pedagogical introduction to the functional Schr\"{o}dinger picture method of many-body theory is given at a level suitable for graduate students and also for many-body physicists who have not been exposed to the functional…
In this work we introduce the Dual Boson Diagrammatic Monte Carlo technique for strongly interacting electronic systems. This method combines the strength of dynamical mean-filed theory for non-perturbative description of local correlations…
We introduce a general implementation of the recently proposed homogenization theory [Tsukerman, J. Opt. Soc. Am. B 28, 577 (2011)] allowing one to retrieve all 36 linear constitutive parameters of any 3D metamaterial with parallelepipedal…
The first-principles-based effective Hamiltonian scheme provides one of the most accurate modeling technique for large-scale structures, especially for ferroelectrics. However, the parameterization of the effective Hamiltonian is…
Using a super-operator formulation of linearized time-dependent density-functional theory, the dynamical polarizability of a system of interacting electrons is given a matrix continued-fraction representation whose coefficients can be…
The Hubble parameter, $H(z)$, plays a crucial role in understanding the expansion history of the universe and constraining the Hubble constant, $\mathrm{H}_0$. The Cosmic Chronometers (CC) method provides an independent approach to…