Cutting-edge general-purpose first-principles quantum transport package 'NanoDCAL'
Chemical calculation software / Capable of predicting non-equilibrium quantum transport of nanostructures including current-voltage characteristics of nanoscale devices.
NanoDCAL (Nano DFT Calculator) is implemented using the linear combination of atomic orbitals (LCAO) approximation of NEGF-DFT. This product is a general-purpose tool for ab initio modeling of non-equilibrium quantum transport and has contributed to hundreds of scientific papers in various fields, including molecular electronics, nanotubes, topological insulators, batteries, magnetic tunnel junctions, and metallic grain boundaries.
basic information
**Main Features** - Implemented in MATLAB and C language (no MATLAB license required) - Focused on molecular and nanoscale electronics (from small systems to large systems with over a thousand atoms) - Spintronics (collinear, non-collinear, spin-orbit coupling) - Semiconductor nanoelectronics (current-voltage characteristics) - Several functions including total energy, forces, scattering states, and phonon calculations - Calculations for molecules, crystals, one-probe, and two-probe systems - Forces, stresses, structural optimization - Electron-phonon coupling - Atomic basis function optimization - Photocurrent - Thermal conductivity
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Model number/Brand name
NanoDCAL / NanoDCAL+ (Advanced version of NanoDCAL)
Applications/Examples of results
**Main Features of NanoDCAL+** ● Implemented in Fortran and Python languages ● Modular design, improved interfaces with third-party tools, parallel processing, hardware portability, and performance enhancements ● Targeting molecular and nanoscale electronics (realistic large-scale systems with over 10,000 atoms) ● Spintronics (collinear, non-collinear, spin-orbit coupling) ● Semiconductor nanoelectronics (current-voltage characteristics) ● Conductivity and current calculations ● Conductance NanoDCAL+ is fully integrated with our new product RESCU+, which includes new features such as band unfolding methods and lattice defect tools. Scattering states, photo current, thermoelectric current, and phonon calculations are available in its predecessor, NanoDCAL.
Detailed information
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Band calculation
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Complex band calculation In general electronic state calculations, the usual band structure is computed, but in quantum transport, there is interest in complex band structures. Complex band structures consider states with complex wave numbers, such as evanescent waves observed in total reflection.
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Conductive channel calculation We plot the number of Bloch states per unit cell. This information is useful for transport analysis, such as when used as electrodes in devices.
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In NanoDCAL, you can perform electronic transport calculations for a 2-probe system.
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The transmission spectrum can be interpreted as the probability of electrons with specific energy passing through the device.
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I-V characteristics
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