# 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

### Convergence study of isogeometric analysis based on Bézier extraction in electronic structure calculations

- Computer ScienceAppl. Math. Comput.
- 2018

### Numerical Solution for Schrödinger Eigenvalue Problem Using Isogeometric Analysis on Implicit Domains

- MathematicsCommunications in Mathematics and Statistics
- 2019

We study the accuracy and performance of isogeometric analysis on implicit domains when solving time-independent Schrödinger equation. We construct weighted extended PHT-spline basis functions for…

### Radial and three-dimensional nonlocal pseudopotential calculations in gradient-corrected Kohn–Sham density functional theory based on higher-order finite element methods

- Computer Science
- 2021

### NURBS-based non-periodic finite element framework for Kohn-Sham density functional theory calculations

- PhysicsJ. Comput. Phys.
- 2020

### Nonlinear dynamic behavior of small-scale shell-type structures considering surface stress effects: An isogeometric analysis

- Engineering
- 2018

### B-spline based finite element method in one-dimensional discontinuous elastic wave propagation

- Physics
- 2017

### Multiscale finite element calculations in Python using SfePy

- Computer ScienceAdvances in Computational Mathematics
- 2019

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.

### Multiscale finite element calculations in Python using SfePy

- Computer ScienceAdv. Comput. Math.
- 2019

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
- 2023

## 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.