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10/10/2022
Numerical stability and efficiency of response property calculations in density functional theory
Response calculations in density functional theory aim at computing the ...
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10/02/2022
Modified-operator method for the calculation of band diagrams of crystalline materials
In solid state physics, electronic properties of crystalline materials a...
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07/25/2022
On basis set optimisation in quantum chemistry
In this article, we propose general criteria to construct optimal atomic...
research
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06/10/2022
A priori error analysis of linear and nonlinear periodic Schrödinger equations with analytic potentials
This paper is concerned with the numerical analysis of linear and nonlin...
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11/02/2021
Practical error bounds for properties in plane-wave electronic structure calculations
We propose accurate computable error bounds for quantities of interest i...
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09/07/2021
Multi-center decomposition of molecular densities: a mathematical perspective
The aim of this paper is to analyze from a mathematical perspective some...
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08/10/2020
Guaranteed a posteriori bounds for eigenvalues and eigenvectors: multiplicities and clusters
This paper presents a posteriori error estimates for conforming numerica...
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04/28/2020
A posteriori error estimation for the non-self-consistent Kohn-Sham equations
We address the problem of bounding rigorously the errors in the numerica...
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04/20/2020