Improvements on non-equilibrium and transport Green function techniques: the next-generation Transiesta

DOI10.1016/j.cpc.2016.09.022zbMath1380.65483arXiv1607.04464OpenAlexW2507242032WikidataQ57494986 ScholiaQ57494986MaRDI QIDQ1687073

Peng Zhang

Publication date: 19 December 2017

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1607.04464

zbMATH Keywords

transportGreen functiondensity functional theorynon equilibrium

Mathematics Subject Classification ID

Computational methods for sparse matrices (65F50) Many-body theory; quantum Hall effect (81V70) Applications to the sciences (65Z05) Packaged methods for numerical algorithms (65Y15)

Related Items (3)

ProbeZT: Simulation of transport coefficients of molecular electronic junctions under environmental effects using Büttiker's probes ⋮ An order \(N\) numerical method to efficiently calculate the transport properties of large systems: an algorithm optimized for sparse linear solvers ⋮ Efficient energy resolved quantum master equation for transport calculations in large strongly correlated systems

Uses Software

• LAPACK
• Atomistix ToolKit
• GitHub
• Pselinv

Cites Work

• A Fully Asynchronous Multifrontal Solver Using Distributed Dynamic Scheduling
• An updated version of wannier90: a tool for obtaining maximally-localised Wannier functions
• Recursive Green's function method for multi-terminal nanostructures
• Computing entries of the inverse of a sparse matrix using the FIND algorithm
• Fast algorithm for extracting the diagonal of the inverse matrix with application to the electronic structure analysis of metallic systems
• Double exponential formulas for numerical integration
• Multifrontal parallel distributed symmetric and unsymmetric solvers
• Block tridiagonal matrix inversion and fast transmission calculations
• Many-body current formula and current conservation for non-equilibrium fully interacting nanojunctions
• A nested dissection approach to modeling transport in nanodevices: Algorithms and applications
• A Fast Parallel Algorithm for Selected Inversion of Structured Sparse Matrices with Application to 2D Electronic Structure Calculations
• PSelInv—A Distributed Memory Parallel Algorithm for Selected Inversion
• LAPACK Users' Guide
• An Algorithm for Reducing the Bandwidth and Profile of a Sparse Matrix
• The General Utility Lattice Program (<scp>GULP</scp>)
• Electronic Structure
• Variational Principles for Scattering Processes. I

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