Isogeometric analysis in electronic structure calculations

@article{Cimrman2016IsogeometricAI,
  title={Isogeometric analysis in electronic structure calculations},
  author={Robert Cimrman and M. G. Novak and Radek Kolman and Miroslav Tuma and Jir{\'i} Vack{\'a}r},
  journal={Math. Comput. Simul.},
  year={2016},
  volume={145},
  pages={125-135}
}

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References

SHOWING 1-10 OF 44 REFERENCES

CORRIGENDUM: Momentum-space formalism for the total energy of solids

A momentum-space formalism for calculating the total energy of solids is derived. This formalism is designed particularly for application with the self-consistent pseudo- potential method. In the

Isogeometric analysis of free vibration of simple shaped elastic samples.

The main attention is paid to the comparison of convergence rate, accuracy, and time-consumption of IGA against FEM and also to show a spline order and parameterization effects.

Density functional theory

An overview of the properties that can be calculated with DFT, such as geometries, energies, reaction mechanisms, and spectroscopic properties, is provided.

Self-Consistent Equations Including Exchange and Correlation Effects

From a theory of Hohenberg and Kohn, approximation methods for treating an inhomogeneous system of interacting electrons are developed. These methods are exact for systems of slowly varying or high

Electronic Structure: Basic Theory and Practical Methods

Preface Acknowledgements Notation Part I. Overview and Background Topics: 1. Introduction 2. Overview 3. Theoretical background 4. Periodic solids and electron bands 5. Uniform electron gas and

Subquadratic-scaling subspace projection method for large-scale Kohn-Sham density functional theory calculations using spectral finite-element discretization

We present a subspace projection technique to conduct large-scale Kohn-Sham density functional theory calculations using spectral finite-element discretization. The proposed method treats both

Enhancing SfePy with Isogeometric Analysis

The isogeometric removes the need of the solution domain approximation by a piece-wise polygonal domain covered by the finite element mesh, and allows approximation of unknown fields with a higher smoothness then the finiteelement method, which can be advantageous in many applications.