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} }
12 Citations
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B-spline based finite element method in one-dimensional discontinuous elastic wave propagation
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The paper introduces the SfePy package development, its implementation, structure, and general features, and an example of a two-scale piezoelastic model is presented, showing both the mathematical description of the problem and the corresponding code.
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- Computer ScienceAdv. Comput. Math.
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The paper introduces the SfePy package development, its implementation, structure, and general features, and an example of a two-scale piezoelastic model is presented, showing both the mathematical description of the problem and the corresponding code.
Sensitivity analysis of total energy in electronic structure calculations
- Education
- 2018
This work was supported by the Czech Science Foundation, projects no. GA17-12925S and GA17-14840S. The first author acknowledges the support by CEDAMNF project, reg. no. CZ. 02.1.01/0.0/0.0/15…
Variationally consistent Hellmann–Feynman forces in the finite element formulation of Kohn–Sham density functional theory
- PhysicsComputer Methods in Applied Mechanics and Engineering
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References
SHOWING 1-10 OF 44 REFERENCES
CORRIGENDUM: Momentum-space formalism for the total energy of solids
- Physics
- 1979
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.
- EngineeringThe Journal of the Acoustical Society of America
- 2015
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
- Physics, ChemistryPhotosynthesis Research
- 2009
An overview of the properties that can be calculated with DFT, such as geometries, energies, reaction mechanisms, and spectroscopic properties, is provided.
Higher-order adaptive finite-element methods for Kohn-Sham density functional theory
- Computer ScienceJ. Comput. Phys.
- 2013
Self-Consistent Equations Including Exchange and Correlation Effects
- Physics
- 1965
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
- Chemistry, Physics
- 2004
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
- Physics
- 2014
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
- Computer ScienceArXiv
- 2014
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.