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05/11/2023
A robust, open-source implementation of the locally optimal block preconditioned conjugate gradient for large eigenvalue problems in quantum chemistry
We present two open-source implementations of the Locally Optimal Block ...
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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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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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03/23/2022
Efficient extraction of resonant states in systems with defects
We introduce a new numerical method to compute resonances induced by loc...
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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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02/19/2021
Finite-size effects in response functions of molecular systems
We consider an electron in a localized potential submitted to a weak ext...
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09/03/2020
Black-box inhomogeneous preconditioning for self-consistent field iterations in density functional theory
We propose a new preconditioner for computing the self-consistent proble...
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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