Related papers: Electronic structure interpolation via atomic orbi…
We present an approach to accelerate real-space electronic structure methods several fold, without loss of accuracy, by reducing the dimension of the discrete eigenproblem that must be solved. To accomplish this, we construct an efficient,…
One of the great challenges of modern science is to faithfully model, and understand, matter at a wide range of scales. Starting with atoms, the vastness of the space of possible configurations poses a formidable challenge to any simulation…
We present a code modularization approach to design efficient and massively parallel cubic and linear-scaling solvers for electronic structure calculations using atomic orbitals. The modular implementation of the orbital minimization…
Blending schemes based on circles provide smooth `fair' interpolations between series of points. Here we demonstrate a simple, robust set of algorithms for performing circle blends for a range of cases. An arbitrary level of G-continuity…
We present a method for efficiently enumerating all allowed, topologically distinct, electronic band structures within a given crystal structure. The algorithm applies to crystals with broken time-reversal, particle-hole, and chiral…
Spatially localized one-electron orbitals, orthogonal and nonorthogonal, are widely used in electronic structure theory to describe chemical bonding and speed up calculations. In order to avoid linear dependencies of localized orbitals, the…
We adapt the simulated annealing algorithm to the search of periodic orbits for classical multi-electron atomic systems. This is done by minimizing the n-th return distance to the initial position on a Poincare surface of section under an…
Electron orbits are calculated in solitary two-dimensional axisymmetric electrostatic potential structures, typical of plasma electron holes, in order to establish the conditions for the particles to remain trapped. Analytic calculations of…
The well-known spatial integration schemes in molecular electronic structure theory, immune to cusps and point singularities of some kind at atomic positions, use a set of weighting functions to split the integrand into a sum of…
Jellium model achieved great success in predicting stable clusters with closed electronic shells and zero spin. In order to explain the stability of open shell clusters, it is necessary to consider the case of non-degenerate energy levels.…
In this paper we propose a fast algorithm for trivariate interpolation, which is based on the partition of unity method for constructing a global interpolant by blending local radial basis function interpolants and using locally supported…
In this paper we show how ideas from spline theory can be used to construct a local basis for the space of translates of a general iterated Brownian Bridge kernel $k_{\beta,\varepsilon}$ for $\beta\in\mathbb{N}$, $\varepsilon\geq 0$. In the…
The linear combination of atomic orbitals (LCAO) is a standard method for studying solids and molecules, it is also known as the tight$-$binding (TB) method. In most of the implementations only the basis set and the coupling constants are…
We introduce an electronic structure based representation for quantum machine learning (QML) of electronic properties throughout chemical compound space. The representation is constructed using computationally inexpensive ab initio…
We construct quantum circuits which exactly encode the spectra of correlated electron models up to errors from rotation synthesis. By invoking these circuits as oracles within the recently introduced "qubitization" framework, one can use…
Crystal Orbital Overlap Population (COOP) is one of the effective tools for chemical-bonding analysis, and thus it has been utilized in the materials development and characterization. In this study, we developed a code to perform the…
The global many-electron wave function overlap matrix accounts for all effects beyond the Born-Oppenheimer approximation in the discrete variable local diabatic representation, a numerically exact framework for modeling nonadiabatic conical…
We propose an efficient reduced-order technique for electronic structure calculations of semiconductor nanostructures, suited for inclusion in full-band quantum transport simulators. The model is based on the linear combination of bulk…
We propose a scheme to construct predictive models for Hamiltonian matrices in atomic orbital representation from ab initio data as a function of atomic and bond environments. The scheme goes beyond conventional tight binding descriptions…
Interpolation-based methods are well-established and effective approaches for the efficient generation of accurate reduced-order surrogate models. Common challenges for such methods are the automatic selection of good or even optimal…