Related papers: Multi-sliced Gausslet Basis Sets for Electronic St…
This study proposes an approach toward the first principles electronic structure calculation with the aid of symbolic-numeric solving. The symbolic computation enables us to express the Hartree-Fock-Roothaan equation and the molecular…
In this paper, we present a mixed Generalized Multiscale Finite Element Method (GMsFEM) for solving flow in heterogeneous media. Our approach constructs multiscale basis functions following a GMsFEM framework and couples these basis…
Calculations of the hyperpolarizability are typically much more difficult to converge with basis set size than the linear polarizability. In order to understand these convergence issues and hence obtain accurate ab initio values, we compare…
We explore the computation of high-harmonic generation spectra by means of Gaussian basis sets in approaches propagating the time-dependent Schr{\"o}dinger equation. We investigate the efficiency of Gaussian functions specifically designed…
We review different (reduced) models for thin structures using bending as principal mechanism to undergo large deformations. Each model consists in the minimization of a fourth order energy, potentially subject to a nonconvex constraint.…
A set of bi-orthogonal potential-density basis functions is introduced to model the density and its associated gravitational field of three dimensional stellar systems. Radial components of our basis functions are weighted integral forms of…
Calculating highly accurate thermochemical properties of condensed matter via wave function-based approaches (such as e.g. Hartree-Fock or hybrid functionals) has recently attracted much interest. We here present two strategies providing…
An extended range of energy stable flux reconstruction schemes, developed using a summation-by-parts approach, is presented on quadrilateral elements for various sets of polynomial bases. For the maximal order bases, a new set of correction…
Modern density functional approximations achieve moderate accuracy at low computational cost for many electronic structure calculations. Some background is given relating the gradient expansion of density functional theory to the WKB…
Generating highly detailed, complex data is a long-standing and frequently considered problem in the machine learning field. However, developing detail-aware generators remains an challenging and open problem. Generative adversarial…
Donor-based quantum devices in silicon are attractive platforms for universal quantum computing and analog quantum simulations. The nearly-atomic precision in dopant placement promises great control over the quantum properties of these…
New techniques in core-electron spectroscopy are necessary to resolve the structures of oxides of $f$-elements and other strongly correlated materials that are present only as powders and not as single crystals. Thus, accurate quantum…
We propose a new method for few-shot 3D reconstruction that integrates global and local frequency regularization to stabilize geometry and preserve fine details under sparse-view conditions, addressing a key limitation of existing 3D…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
A linear algebraic method named the shifted conjugate-orthogonal-conjugate-gradient method is introduced for large-scale electronic structure calculation. The method gives an iterative solver algorithm of the Green's function and the…
Increasing attention is being focussed on the use of symmetry-adapted functions to describe magnetic structures, structural distortions, and incommensurate crystallography. Though the calculation of such functions is well developed,…
We present a fully grid-based approach for solving Hartree-Fock and all-electron Kohn-Sham equations based on low-rank approximation of three-dimensional electron orbitals. Due to the low-rank structure the total complexity of the algorithm…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…
Electronic structure calculation of atoms and molecules, in the past few decades has largely been dominated by density functional methods. This is primarily due to the fact that this can account for electron correlation effects in a…
In this paper we present a new multilevel quasi-interpolation algorithm for smooth periodic functions using scaled Gaussians as basis functions. Recent research in this area has focussed upon implementations using basis function with finite…