Software iNLO iNano QO QOT TDDFT GWW

iNLO — First-Principles Electronic Structure Code for Nonlinear Optical Properties
  • Stand-alone NLO code interfaced with VASP & Quantum-ESPRESSO
  • Highly parallelized and benchmarked on 10s to 1000s cores
  • Support second harmonic generation and nonlinear photocurrent
  • Support tensor symmetrization
  • Support SHG calculations with and without spin-orbit coupling
  • Under extensive development for efficient & accurate NLO calculations

iNano — Materials Research and Education Platform
  • Visualize crystal structures (CIF, XYZ, VASP, Quantum-ESPRESSO, Siesta)
  • Visualize 2D/3D charge density, wavefunctions, eigenchannels & vector fields.
  • Create and modify crystal and molecular structures
  • Prepare input files with a single line for VASP, Quantum-ESPRESSO, Siesta.
  • Analyze crystal and molecular structures
  • Analyze computational results (DOS, PDOS, bonding, wavefunctions)
  • Perform fast first-principles tight-binding electronic structure calculations
  • User-extended functionality with additional modules and functions

QO — First-Principles Quasiatomic Orbitals for Ab Initio Tight-Binding Analysis
  • Highly localized QOs by Bloch subspace optimization
  • Exactly reproduce low-energy first-principles electronic structure
  • Efficient calculations of 3D Fermi surface, DOS, PDOS
  • Mulliken charge and bond order analysis for solids/surfaces/molecules
  • Support NCPP, USPP and PAW
  • Support point group symmetry for Bloch wave functions
  • Support spin-unpolarized, spin-polarized, and spin-orbit coupling
  • Generate real-space representation of localized QOs
  • Generate tight-binding Hamiltonian in the QO basis
  • Generate XCrySDen XSF/BXSF files for structures, QOs, and Fermi surfaces
  • Interface with various DFT packages

QOT — Quantum Transport in Molecular and Nanoscale Electronics
  • Interfaces to plane-wave DFT codes: including VASP, Dacapo, and PWscf (PW in Quantum-Espresso package) using norm conserving and ultrasoft pseudopotentials and PAW method
  • QO module: construct highly localized QOs to reproduce electronic structure obtained from high-quality DFT planewave calculations up to a few eVs above the Fermi level; provide real-space QOs and their tight-binding Hamiltonian and overlap matrices, Mulliken and Lowdin charge analysis, (QO-projected) band structure and density of states, (energy/velocity/mass-resolved) Fermi surface for both spin-collinear and spin-noncollinear systems (with and without spin-orbit coupling)
  • NEGF module: calculate phase-coherent quantum transport using non-equilibrium Green's function method in the QO basis-set together with density of states and conductance eigenchannel analysis
  • GW/TDDFT module: calculate quasiparticle electronic structure and optical excitations using many-body perturbation theory in Hedin's GW approximation and time-dependent density-functional theory (TDDFT) in the QO basis-set (in development)
  • Visualization module: visualize volumetric data including QOs, conductance eigenchannels, and Fermi surface using VTK and POV-Ray, and atomistic structure using AtomEye and XCrySDen
  • Data flow: in the convenient NetCDF/HDF5 format

RT-TDDFT — Real-Time Time-Dependent Density Functional Theory
  • Support Vanderbilt ultrasoft pseudopotentials
  • Optical absorption spectrum from real-time propagation method
  • Real-time dynamics of electron transport through nanoscale junctions

GWW — Many-Body Perturbation Theory with GW+Wannier Approach
  • Project lead by Professor Paolo Umari at University of Padova, Italy, et al.
  • Calculate quasiparticle energies at the GW level
  • Provide efficient representation of polarizability through Wannier function construction and product reduction
  • Suitable for large molecular and solid-state systems