Related papers: A Mixed Basis Density Functional Approach for Low …
In recent years, "composite" density-functional-theory-based methods comprising specially optimized combinations of functionals, basis sets, and empirical corrections have become widely used owing to their robustness and computational…
A piecewise Chebyshevian spline space is good for design when it possesses a B-spline basis and this property is preserved under knot insertion. The interest in such kind of spaces is justified by the fact that, similarly as for polynomial…
Easy to construct and optimally convergent generalisations of B-splines to unstructured meshes are essential for the application of isogeometric analysis to domains with non-trivial topologies. Nonetheless, especially for hexahedral meshes,…
Multi-degree splines are piecewise polynomial functions having sections of different degrees. For these splines, we discuss the construction of a B-spline basis by means of integral recurrence relations, extending the class of multi-degree…
Invariant-based models for incompressible isotropic hyperelasticity are typically formulated as functions of the first and second invariants, $W = W(\bar{I}_1, \bar{I}_2)$. A widely used class of models employs separable representations of…
An efficient mixed deterministic/sparse-stochastic plane-wave approach is developed for bandstructure calculations of large supercell periodic generalized-Kohn-Sham density functional theory, for any hybrid-exchange density functional. The…
We apply reduced density-matrix functional theory to the parabolically confined quantum Hall droplet in the spin-frozen strong magnetic field regime. One-body reduced density matrix functional method performs remarkably well in obtaining…
This paper proposes a strategy to solve the problems of the conventional s-version of finite element method (SFEM) fundamentally. Because SFEM can reasonably model an analytical domain by superimposing meshes with different spatial…
Reliable estimation and approximation of probability density functions is fundamental for their further processing. However, their specific properties, i.e. scale invariance and relative scale, prevent the use of standard methods of spline…
While pseudospectral (PS) methods can feature very high accuracy, they tend to be severely limited in terms of geometric flexibility. Application of global radial basis functions overcomes this, however at the expense of problematic…
We present a generalization of the Li, Nunes and Vanderbilt density-matrix method to the case of a non-orthogonal set of basis functions. A representation of the real-space density matrix is chosen in such a way that only the overlap…
A mixed continuous / discontinuous Galerkin scheme is introduced for the simulation of fluid-structure interaction problems in an isogeometric analysis framework. The properties of Non-Uniform Rational B-Spline basis functions are leveraged…
A bivariate perspective on Kohn-Sham density functional theory is proposed, treating potential and density as simultaneous independent variables, and used to make fruitful connection between Lieb's rigorous foundational framework and…
We propose a unique scheme to construct fully optimized atomic basis sets for density-functional calculations. The shapes of the radial functions are optimized by minimizing the {\it spillage} of the wave functions between the atomic…
We introduce one-center method in spherical coordinates to carry out Hartree-Fock calculations. Both the radial wave function and the angular wave function are expanded by B-splines, and the radial knots and angular knots are adjusted to…
There are many ways to numerically represent of chemical systems in order to compute their electronic structure. Basis functions may be localized in real-space (atomic orbitals), in momentum-space (plane waves), or in both components of…
We present a mixed basis-set approach to obtain optical absorption spectra within a generalized Kohn-Sham time-dependent density functional theory framework. All occupied valence molecular orbitals (MOs) are expanded in a plane-wave (PW)…
Multi-degree splines are smooth piecewise-polynomial functions where the pieces can have different degrees. We describe a simple algorithmic construction of a set of basis functions for the space of multi-degree splines, with similar…
We introduce a mixed density fitting scheme that uses both a Gaussian and a plane-wave fitting basis to accurately evaluate electron repulsion integrals in crystalline systems. We use this scheme to enable efficient all-electron Gaussian…
In simulation technology, computationally expensive objective functions are often replaced by cheap surrogates, which can be obtained by interpolation. Full grid interpolation methods suffer from the so-called curse of dimensionality,…