Related papers: Developing the MTO Formalism
Complete orthonormal sets of exponential-type orbitals with non-integer principal quantum numbers are discussed as basis functions in non-relativistic Hartree-Fock-Roothaan electronic structure calculations of atoms. A method is proposed to…
Fixed point iterations play a central role in the design and the analysis of a large number of optimization algorithms. We study a new iterative scheme in which the update is obtained by applying a composition of quasinonexpansive operators…
The Nystr\"om method offers an effective way to obtain low-rank approximation of SPD matrices, and has been recently extended and analyzed to nonsymmetric matrices (leading to the generalized Nystr\"om method). It is a randomized,…
We propose a general principle for the low-energy theory of narrow bands with concentrated Berry curvature and Fubini-Study metric in the form of a map to Anderson-"+" models composed of heavy fermions hybridizing and interacting with…
We present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as Gaussian mixtures whose terms are selected…
Boson condensation in topological quantum field theories (TQFT) has been previously investigated through the formalism of Frobenius algebras and the use of vertex lifting coefficients. While general, this formalism is physically opaque and…
Favorably scaling numerical time-dependent many-electron techniques such as time-dependent density functional theory (TDDFT) with adiabatic exchange-correlation potentials typically fail in capturing highly correlated electron dynamics. We…
Hamiltonian Truncation (a.k.a. Truncated Spectrum Approach) is a numerical technique for solving strongly coupled QFTs, in which the full Hilbert space is truncated to a finite-dimensional low-energy subspace. The accuracy of the method is…
In order to increase the accuracy of the linearized augmented plane wave method (LAPW) we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different…
A recently developed dynamical mean-field theory in the iterated perturbation theory approximation was used as a basis for construction of the "first principles" calculation scheme for investigating electronic structure of strongly…
We have developed a multi-orbital approach to compute the electronic structure of a quantum impurity using the non-crossing approximation. The calculation starts with a mean-field evaluation of the system's electronic structure using a…
In order to treat tensor force explicitly, we propose a microscopic model for nuclear structure based on antisymmetrized molecular dynamics (AMD). As a result of the present study, it is found that some extentions of the AMD method are…
We propose the Adaptive Levenberg-Marquardt Third-Order Newton Method (ALMTON) for unconstrained nonconvex optimization, providing the first globally convergent realization of the unregularized third-order Newton method. Unlike the standard…
In this paper, we investigate the problem of downlink non-orthogonal multiple access (NOMA) over block fading channels. For the single antenna case, we propose a class of NOMA schemes where all the users' signals are mapped into…
Slater-type orbitals (STOs) provide the physically correct description of atomic wavefunctions but have been largely replaced by Gaussian-type orbitals in computational chemistry due to the lack of closed-form multi-center integrals. We…
The electronic structure, magnetic moment, and volume collapse of MnO under pressure are obtained from four different correlated band theory methods; local density approximation + Hubbard U (LDA+U), pseudopotential self-interaction…
We present an efficient ab initio dynamical mean-field theory (DMFT) implementation for quantitative simulations in solids. Our DMFT scheme employs ab initio Hamiltonians defined for impurities comprising the full unit cell or a supercell…
First-principles electronic structure calculations have been very useful in understanding some of the properties of the new iron-based superconductors. Further explorations of the role of the individual atomic orbitals in explaining various…
Robust topology optimization (RTO), as a class of topology optimization problems, identifies a design with the best average performance while reducing the response sensitivity to input uncertainties, e.g. load uncertainty. Solving RTO is…
We present an implementation of time-dependent density-functional theory (TDDFT) in the linear response formalism enabling the calculation of low energy optical absorption spectra for large molecules and nanostructures. The method avoids…