Related papers: Hubbard-U calculations for Cu from first-principle…
We examine the mystery of the disputed high-magnetization \alpha"-Fe16N2 phase, employing the Heyd-Scuseria-Ernzerhof screened hybrid functional method, perturbative many-body corrections through the GW approximation, and onsite Coulomb…
In this article, the new inequalities for the weighted sums of coefficients in the class of bounded functions in the disk are obtained. We develop the methods of I.R.~Kayumov and S.~Ponnusamy, using E.~Reich's theorem on the majorization of…
We describe a method to calculate the electronic properties of an insulator under an applied electric field. It is based on the minimization of an electric enthalpy functional with respect to the orbitals, which behave as Wannier functions…
We present a general method of constructing maximally localized Wannier functions. It consists of three steps: (1) picking a localized trial wave function, (2) performing a full band projection, and (3) orthonormalizing with the Lowdin…
Localized Wannier functions provide an efficient and intuitive framework to compute electric polarization from first-principles. They can also be used to represent the electronic systems at fixed electric field and to determine dielectric…
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…
In this paper we give an explicit sufficient condition for the affine map $u_\lambda(x):=\lambda x$ to be the global energy minimizer of a general class of elastic stored-energy functionals $I(u)=\int_{\Omega} W(\nabla u)\,dx$ in three…
An ab initio Wannier-function-based approach to electronic ground-state calculations for crystalline solids is outlined. In the framework of the linear combination of atomic orbitals method the infinite character of the solid is rigorously…
We calculate the local correlation functions of charge and spin for the one-chain and two-chain Hubbard model using the density matrix renormalization group method and the recursion technique. Keeping only finite number of states we get…
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…
We investigate the localization properties of independent electrons in a periodic background, possibly including a periodic magnetic field, as e.g. in Chern insulators and in Quantum Hall systems. Since, generically, the spectrum of the…
Let $A$ be a generator of an analytic semigroup having a H{\"o}rmander functional calculus on $X = L^p(\Omega ,Y)$, where $Y$ is a UMD lattice. Using methods from Banach space geometry in connection with functional calculus, we show that…
We study the single-band Hubbard model under the action of an external magnetic field using the cumulant Green's functions method (CGFM). The starting point of the method is to diagonalize a cluster containing N correlated sites (seed) and…
By precisely writing down the matrix element of the local Boltzmann operator, we have proposed a new path integral formulation for quantum field theory and developed a corresponding Monte Carlo algorithm. With current formula, the…
The canonical one-band Hubbard model is studied using a computational method that mixes the Monte Carlo procedure with the mean field approximation. This technique allows us to incorporate thermal fluctuations and the development of…
We present a novel treatment of finite temperature properties of the one-dimensional Hubbard model. Our approach is based on a Trotter-Suzuki mapping utilizing Shastry's classical model and a subsequent investigation of the quantum transfer…
We review the formalisms of the self-consistent GW approximation to many-body perturbation theory and of the generation of optimally-localized Wannier functions from groups of energy bands. We show that the quasiparticle Bloch wave…
Streamlined prediction of the electronic properties of photoactive materials warrants a Density Functional Theory (DFT) based approach that (i) yields reliable bandgaps, (ii) is free of empirically tuned parameters, and (iii) exhibits low…
The momentum-space derivatives of Bloch wavefunctions are essential for studying quantum geometry and the equilibrium and response properties of solids. In practical first-principles calculations, these derivatives are obtained via Wannier…
The structural, electronic, and magnetic properties of bulk GdCu (CsCl-type) are investigated using spin density functional theory, where highly localized $4f$ orbitals are treated within LDA+$U$ and GGA+$U$ methods. The calculated magnetic…