Questions tagged [basis-set]

A linearly independent set of elements of a vector space such that any element in that vector space can be expressed as a linear combination of the elements of the basis.

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Forming Basis Functions from 6-31G Basis Set for Carbon Atom

I am a computer science grad and I am working to write an electronic structure calculation program and I am stuck at forming basis functions using 6-31G Basis set for atoms having higher atomic ...
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Definition of Lagrange nodes in Gmsh

When gmsh uses higher-order tetrahedral elements, there is an underlying Lagrange basis used to specify the map from reference space to the element. I'm trying to load a gmsh mesh of 3rd degree ...
150 views

Multi-matrix orthogonal basis problem

Suppose we are given a set of symmetric, positive definite matrices $A_1,A_2,\ldots,A_k\in\mathbb{R}^{n\times n}$. Is there any numerical method or reduction to a known problem (e.g. eigenvalue ...
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Orthonormal basis for hexahedron

Orthogonal polynomials are often preferred as basis functions. Recently I learned selecting orthonormal basis further simplifies the mass matrix from diagonal to simply the identity matrix when used ...
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Which libraries have good implementations of Basis splines?

I'm looking to use the finite element method with B-splines as my function basis. Which C/C++ libraries have good B-spline support? Specifically, I'm looking for an implementation of a stable ...
416 views

How to do FEM in sector elements?

Suppose we have an element in the polar coordinate as $0\leq r\leq 1$, $0\leq\theta\leq \alpha$. What are the correct basis functions in this element? For this kind of mesh, there are a lot of ...
166 views

Polynomials that are orthogonal over curves in the complex plane

Various important sets of polynomials (Legendre, Chebyshev, etc.) are orthogonal over some real interval with some weighting. Are there known families of polynomials that are orthogonal over other ...
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Differences between Gaussian and Slater functions on the quality of the results?

Given two computational programs, one using a Gaussian basis, and the other using Slater basis, what are the practical differences, advantages and disadvantages for each choice ?
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What does it mean for a basis set to be “correlation consistent” ?

Some basis sets are said to be "correlation consistent". What does it mean in practice ?