Related papers: Hubbard parameters from density-functional perturb…

The self-consistent evaluation of Hubbard parameters using linear-response theory is crucial for quantitatively predictive calculations based on Hubbard-corrected density-functional theory. Here, we extend a recently-introduced approach…

We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site $U$ and inter-site $V$) in the framework of DFT+$U$ and DFT+$U$+$V$. The code does not require the use of…

We introduce an automated, flexible framework (aiida-hubbard) to self-consistently calculate Hubbard $U$ and $V$ parameters from first-principles. By leveraging density-functional perturbation theory, the computation of the Hubbard…

To apply the Hubbard-corrected density-functional theory for predicting some known materials' properties, the Hubbard parameters are usually so tuned that the calculations give results in agreement with some experimental data and then one…

We present a detailed study of the derivation of the Hubbard model parameters for $\kappa$-(ET)$_2$Cu$_2$(CN)$_3$ in the framework of {\it ab initio} Density Functional Theory. We show that calculations with different (i) wavefunction…

First principles approaches have revolutionized our ability in using computers to predict, explore and design materials. A major advantage commonly associated with these approaches is that they are fully parameter free. However, numerically…

We implemented ab initio Hubbard parameter calculation schemes in the k-point sampling real-time TDDFT (RT-TDDFT) program in CP2K. We propose a new linear-response-based calculation scheme for energy-dependent Hubbard parameters. Our scheme…

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…

Density matrix perturbation theory based on recursive Fermi-operator expansions provides a computationally efficient framework for time-independent response calculations in quantum chemistry and materials science. From a perturbation in the…

Accurate first-principles predictions of the structural, electronic, magnetic, and electrochemical properties of cathode materials can be key in the design of novel efficient Li-ion batteries. Spinel-type cathode materials Li$_x$Mn$_2$O$_4$…

The density functional theory (DFT)+$U$ method is a pragmatic and effective approach for calculating the ground-state properties of strongly-correlated systems, and linear response calculations are widely used to determine the requisite…

We derive and prove the `fast response' formula for the linear response, the parameter derivatives of long-time-averaged statistics, of hyperbolic deterministic chaotic systems. The expression is pointwisely defined so we can compute the…

We present a high order parameter-robust numerical method for a system of (M>=2) coupled singularly perturbed parabolic reaction-diffusion problems. A small perturbation parameter {\epsilon} is multiplied with the second order spatial…

The set of cosmological density parameters ($\Omega_{0m}h_{0}^{2}$, $\Omega_{0k}h_{0}^{2}$, $\Omega_{0\Lambda}h_{0}^{2}$) and Hubble constant ($\hat{h}_{0}$) are useful for fundamental understanding of the universe from many perspectives.…

In the framework of various statistical models as well as of mechanisms for color confinement, disorder parameters can be developed which are generally expressed as ratios of partition functions and whose numerical determination is usually…

Accurately measuring the Hubble parameter is vital for understanding the expansion history and properties of the universe. In this paper, we propose a new method that supplements the covariance between redshift pairs to improve the…

We calculate the parameters of the recently-derived many-channel Hubbard model that is predicted to describe ultracold nonreactive molecules in an optical lattice, going beyond the approximations used in Do\c{c}aj \textit{et al.}~[Phys.…

A first-principles method, based on density functional perturbation theory, is presented for computing the leading order tunability of high-dielectric-constant materials.

In this paper a multi-band envelope-function Hamiltonian for lattice-matched semiconductor heterostructures is derived from first-principles norm-conserving pseudopotentials. The theory is applicable to isovalent or heterovalent…

We study inhomogeneous one-dimensional Hubbard systems using the density matrix renormalization group method. Different heterostructures are investigated whose configuration is modeled varying parameters like the on-site Coulomb potential…