Related papers: Convergent recursive O(N) calculations for ab init…
The computational cost of ab initio nuclear structure calculations is rendered particularly acute by the presence of (at least) three-nucleon interactions. This feature becomes especially critical now that many-body methods aim at extending…
We present a method to perform fully selfconsistent density-functional calculations, which scales linearly with the system size and which is well suited for very large systems. It uses strictly localized pseudoatomic orbitals as basis…
The need for large-scale electronic structure calculations arises recently in the field of material physics and efficient and accurate algebraic methods for large simultaneous linear equations become greatly important. We investigate the…
This paper considers large scale constrained convex (possibly composite and non-separable) programs, which are usually difficult to solve by interior point methods or other Newton-type methods due to the non-smoothness or the prohibitive…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
Many machine learning models involve solving optimization problems. Thus, it is important to deal with a large-scale optimization problem in big data applications. Recently, subsampled Newton methods have emerged to attract much attention…
We present a new method to calculate optical properties of strongly correlated systems. It is based on dynamical mean field theory and it uses as an input realistic electronic structure obtained by local density functional calculations.…
We introduce a new implementation of time-dependent density-functional theory which allows the \emph{entire} spectrum of a molecule or extended system to be computed with a numerical effort comparable to that of a \emph{single} standard…
We develop a recursive computational procedure to efficiently calculate the macroscopic dielectric function of multi-component metamaterials of arbitrary geometry and composition within the long wavelength approximation. Although the…
An algorithm for the direct inversion of the linear systems arising from Nystrom discretization of integral equations on one-dimensional domains is described. The method typically has O(N) complexity when applied to boundary integral…
A fully algebraic approach to reconstructing one-dimensional reflectionless potentials is described. A simple and easily applicable general formula is derived, using the methods of the theory of determinants. In particular, useful…
In this paper, we investigate the online non-convex optimization problem which generalizes the classic {online convex optimization problem by relaxing the convexity assumption on the cost function. For this type of problem, the classic…
This study presents the derivation of a recursive formula for integrals of products of $N$ Hermite polynomials, establishing a numerically stable scheme for their accurate evaluation in computer codes. The derivation is notably simple and…
We present a symbolic implementation of recursion method for the dynamics of strongly correlated fermions on one-, two- and three-dimensional lattices. Focusing on two paradigmatic models, interacting spinless fermions and the Hubbard…
Advancements in modern semiconductor devices increasingly depend on the utilization of amorphous materials and the reduction of material thickness, pushing the boundaries of their physical capabilities. The mechanical properties of these…
Metal hydrides are promising candidates for hydrogen storage applications. From a materials discovery perspective, an accurate, efficient computational workflow is urgently required that can rapidly analyze/predict thermodynamic properties…
The Ohno-Nakagawa (O-N) reflection theorem is an unexpectedly simple identity relating the number of $\mathrm{GL}_2 \mathbb{Z}$-classes of binary cubic forms (equivalently, cubic rings) of two different discriminants $D$, $-27D$; it…
The development of new exchange-correlation functionals within density functional theory means that increasingly accurate information is accessible at moderate computational cost. Recently, a newly developed self-consistent hybrid…
The past years have witnessed impressive advances in electronic structure calculation, especially in the complexity and size of the systems studied, as well as in computation time. Linear scaling methods based on empirical tight-binding…
An iterative algorithm is presented for solving the RPA equations of linear response. The method optimally computes the energy-weighted moments of the strength function, allowing one to match the computational effort to the intrinsic…