相关论文: Comparative analysis of methods for calculating Hu…
We present a method for calculating the electronic structure of correlated materials based on a truly first-principles LDA+U scheme. Recently we suggested how to calculate U from first-principles, using a method which we named constrained…
As correlation strength has a key influence on the simulation of strongly correlated materials, many approaches have been proposed to obtain the parameter using first-principles calculations. However, the comparison of the different Coulomb…
We report an implementation of the constrained random phase approximation (cRPA) method within the projector augmented-wave framework. It allows for the calculation of the screened interaction in the same Wannier orbitals as our recent…
We present a real-space method for computing the random phase approximation (RPA) correlation energy within Kohn-Sham density functional theory, leveraging the low-rank nature of the frequency-dependent density response operator. In…
Understanding the interplay between screening, electronic correlations, and collective excitations is essential for the design of two-dimensional quantum materials. Here, we present a comprehensive first-principles study of more than 60…
The generalized Hubbard model is an important theoretical model for modeling strongly correlated materials. To be able to theoretically predict the properties of the materials, the model requires Hubbard's $U$ and Hund's $J$ parameter that…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
Relativistic Continuum Random Phase Approximation (CRPA) is used to investigate collective excitation phenomena in several spherical nuclei along the periodic table. We start from relativistic mean field calculations based on a covariant…
The theory of correlated electron systems is formulated in a form which allows to use as a reference point an ab initio band structure theory (AIBST). The theory is constructed in two steps. As a first step the total Hamiltonian is…
We discuss different methods of calculation of the screened Coulomb interaction $U$ in transition metals and compare the constraint local-density approximation (LDA) with the GW approach. We clarify that they offer complementary methods of…
Coulomb integrals, i.e., matrix elements of bare or screened Coulomb interaction between one-electron orbitals, are fundamental objects in many approaches developed to tackle the challenging problem of calculating the electronic structure…
A new approach for calculations of Dzyaloshinskii-Moriya interactions in molecules and crystals is proposed. It is based on the exact perturbation expansion of total energy of weak ferromagnets in the canting angle with the only assumption…
The determination of the effective Coulomb interactions to be used in low-energy Hamiltonians for materials with strong electronic correlations remains one of the bottlenecks for parameter-free electronic structure calculations. We propose…
We present a general method for determining screened Coulomb parameters in molecular assemblies, in particular organic molecular crystals. This allows us to calculate the interaction parameters used in a generalized Hubbard model…
We check the accuracy of the constrained random phase approximation (cRPA) downfolding scheme by considering one-dimensional two- and three-orbital Hubbard models with a target band at the Fermi level and one or two screening bands away…
Using the adiabatic connection, we formulate the free energy in terms of the correlation function of a fictitious system, $h_{\lambda}({\bf r},{\bf r}')$, where $\lambda$ determines the interaction strength. To obtain $h_{\lambda}({\bf…
Relativistic correction to the Coulomb interaction is considered for strongly correlated electron orbitals. The atomic representation of the Coulomb-Breit interaction and its physical origin are clarified, to generalize a concept of the…
The ground-state magnetic phase diagram is calculated within the Hubbard and $s$-$d$ exchange (Kondo) models for square and simple cubic lattices vs. band filling and interaction parameter. The difference of the results owing to the…
In this work we reexamine the LDA+U method of Anisimov and coworkers in the framework of a plane-wave pseudopotential approach. A simplified rotational-invariant formulation is adopted. The calculation of the Hubbard U entering the…
The atomistic Hubbard interaction U, representing the on-site Coulomb repulsion, serves as a pivotal parameter in theoretical models describing of correlated systems, yet its precise experimental determination especially in moir\'e systems…