Solution of the Schrödinger equation for quasi-one-dimensional materials using helical waves
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Publication:6202134
DOI10.1016/j.jcp.2023.112551arXiv2210.12252MaRDI QIDQ6202134
Shivang Agarwal, Amartya S. Banerjee
Publication date: 21 February 2024
Published in: Journal of Computational Physics (Search for Journal in Brave)
Full work available at URL: https://arxiv.org/abs/2210.12252
spectral methodnanostructureselectronic structure calculationschiral materialsnanomaterialshelical waves
Numerical approximation and computational geometry (primarily algorithms) (65Dxx) Numerical linear algebra (65Fxx) Numerical methods for partial differential equations, boundary value problems (65Nxx)
Cites Work
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- Numerical approximations to integrals with a highly oscillatory Bessel kernel
- Chebyshev-filtered subspace iteration method free of sparse diagonalization for solving the Kohn-Sham equation
- A spectral scheme for Kohn-Sham density functional theory of clusters
- The fast Hankel transform as a tool in the solution of the time dependent Schrödinger equation
- Spectral methods for problems in complex geometries
- Handbook of Numerical Analysis X. Special volume: Computational chemistry.
- Time-reversal symmetry. Seven time-reversal operators for spin containing systems
- Cyclic density functional theory: a route to the first principles simulation of bending in nanostructures
- Density functional theory method for twisted geometries with application to torsional deformations in group-IV nanotubes
- Objective structures
- Vectorized adaptive quadrature in MATLAB
- On quadrature methods for highly oscillatory integrals and their implementation
- Scalable atomistic simulations of quantum electron transport using empirical pseudopotentials
- Toward the Optimal Preconditioned Eigensolver: Locally Optimal Block Preconditioned Conjugate Gradient Method
- A Krylov--Schur Algorithm for Large Eigenproblems
- Numerical analysis of the planewave discretization of some orbital-free and Kohn-Sham models
- Numerical Methods for Large Eigenvalue Problems
- Spectral Methods
- A HELICAL COORDINATE SYSTEM AND ITS APPLICATIONS IN ELECTROMAGNETIC THEORY
- Evaluation of the Zeros of Cross-Product Bessel Functions
- Block Locally Optimal Preconditioned Eigenvalue Xolvers (BLOPEX) in Hypre and PETSc
- Calculation of Gauss-Kronrod quadrature rules
- Computing highly oscillatory integrals
- A Robust and Efficient Implementation of LOBPCG
- Numerical Methods for Electronic Structure Calculations of Materials
- Fast and Accurate Computation of Gauss--Legendre and Gauss--Jacobi Quadrature Nodes and Weights
- Bragg–von Laue diffraction generalized to twisted X-rays
- On the “Preconditioning” Function Used in Planewave DFT Calculations and its Generalization
- Efficient quadrature of highly oscillatory integrals using derivatives
- An updated set of basic linear algebra subprograms (BLAS)
- Electronic Structure
- Twisted X-Rays: Incoming Waveforms Yielding Discrete Diffraction Patterns for Helical Structures
- Forces in Molecules
