相关论文: Hubbard-U calculations for Cu from first-principle…

Maximally-localised Wannier functions (MLWFs) are routinely used to compute from first-principles advanced materials properties that require very dense Brillouin zone integration and to build accurate tight-binding models for scale-bridging…

We present a quantum algorithm to evaluate matrix elements of functions of unitary operators. The method is based on calculating quadrature nodes and weights using data collected from a quantum processor. Given a unitary $U$ and quantum…

We provide a fairly complete discussion of electronic properties of nanochains modelling the simplest quantum nanowires, within the recently proposed approach combining Exact Diagonalization in the Fock space with an Ab Initio calculations…

We propose a systematic procedure for constructing effective lattice fermion models for narrow-band compounds on the basis of first-principles electronic structure calculations. The method is illustrated for the series of transition-metal…

We present analytic results for ground-state properties of Hubbard-type models in terms of the Gutzwiller variational wave function with non-zero values of the magnetization m. In dimension D=1 approximation-free evaluations are made…

We consider the numerical evaluation of the quantity $Af(A^{-1}B)$, where $A$ is Hermitian positive definite, $B$ is Hermitian, and $f$ is a function defined on the spectrum of $A^{-1}B$. This problem is related to the Hermitian-definite…

A new estimator for three-center two-particle Coulomb integrals is presented. Our estimator is exact for some classes of integrals and is much more efficient than the standard Schwartz counterpart due to the proper account of distance…

We present a transparent and computationally efficient approach for the first-principles calculation of Hubbard parameters from linear-response theory. This approach is based on density-functional perturbation theory and the use of…

Effective Hamiltonians for LaFeAsO and LaFePO are derived from the downfolding scheme based on first-principles calculations and provide insights for newly discovered superconductivity in the family of LnFeAsO$_{1-x}$F$_x$, Ln = La, Ce, Pr,…

We propose an efficient algorithm for density fitting of Bloch waves for Hamiltonian operators with periodic potential. The algorithm is based on column selection and random Fourier projection of the orbital functions. The computational…

A new wavefunction which improves the Gutzwiller-type local ansatz method has been proposed to describe the correlated electron system. The ground-state energy, double occupation number, momentum distribution function, and quasiparticle…

We study the dielectric function of CuBr$_\mathrm{x}$I$_{1-\mathrm{x}}$ thin film alloys using spectroscopic ellipsometry in the spectral range between 0.7 eV to 6.4 eV, in combination with first-principles calculations based on density…

Tight-binding models for ultracold atoms in optical lattices can be properly defined by using the concept of maximally localized Wannier functions for composite bands. The basic principles of this approach are reviewed here, along with…

A robust density fitting method for calculating Coulomb matrix elements over Bloch functions based on calculation of two- and three-center matrix elements of the Ewald potential is described and implemented in a Gaussian orbital basis in…

We report a $k$-point extension of the second-order co-iterative augmented Hessian (CIAH) algorithm, termed $k$-CIAH, for Pipek-Mezey (PM) localization of Wannier functions (WFs). By exploiting an efficient evaluation of the Hessian-vector…

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…

Using the Ogata-Shiba wave function, the spectral functions of the one-dimensional infinite U Hubbard model are calculated for various concentrations. It is shown that the ``shadow band'' feature due to 2k_F fluctuations becomes more…

For qubits, Monte Carlo estimation of the average fidelity of Clifford unitaries is efficient -- it requires a number of experiments that is independent of the number $n$ of qubits and classical computational resources that scale only…

Hubbard-corrected density functional theory, denoted by DFT+U method, was developed to enable correct prediction of insulating properties for strongly-correlated electron systems. UO$_2$ is an example having O-$2p$, U-$6d$, and U-$5f$…

We revisit the factorisation of supersymmetric partition functions of 3d $\mathcal{N}=4$ gauge theories. The building blocks are hemisphere partition functions of a class of UV $\mathcal{N}=(2,2)$ boundary conditions that mimic the presence…