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iNLO
— First-Principles Electronic Structure Code for Nonlinear Optical Properties
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- 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
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- Hua Wang and Xiaofeng Qian,
Giant Optical Second Harmonic Generation in Two-Dimensional Multiferroics.
Nano Letters 17, 5027-5034 (2017).
- Hua Wang and Xiaofeng Qian.
Ferroicity-driven nonlinear photocurrent switching in time-reversal invariant ferroic materials. Science Advances 5, eaav9743 (2019).
- Hua Wang and Xiaofeng Qian. Ferroelectric nonlinear anomalous Hall effect in few-layer WTe2. npj Computational Materials 5, 119 (2019).
- Jun Xiao, Ying Wang, Hua Wang, C. D. Pemmaraju, Siqi Wang, Philipp Muscher,
Edbert J. Sie, Clara M. Nyby, Thomas P. Devereaux, Xiaofeng Qian,
Xiang Zhang, and Aaron M. Lindenberg. Berry curvature memory through
electrically driven stacking transitions.
Nature Physics 16, 1028-1034 (2020).
- Mohammad Taghinejad, Zihao Xu, Hua Wang, Hossein Taghinejad, Kyu-Tae Lee, Sean P. Rodrigues, Ali Adibi, Xiaofeng Qian, Tianquan Lian, and Wenshan Cai. Photocarrier-Induced Active Control of Second-Order Optical Nonlinearity in Monolayer MoS2. Small 16, 1906347 (2020).
- Jia Liang, Qiyi Fang, Hua Wang, Rui Xu, Shuai Jia, Yuxuan Guan, Qing Ai, Guanhui Gao, Hua Guo, Kaijun Shen, Xiewen Wen, Tanguy Terlier, Gary P. Wiederrecht, Xiaofeng Qian, Hanyu Zhu, and Jun Lou. Perovskite‐Derivative Valleytronics. Advanced Materials 32, 2004111 (2020).
- Hua Wang and Xiaofeng Qian. Electrically and magnetically switchable nonlinear photocurrent in РТ-symmetric magnetic topological quantum materials. npj Computational Materials 6, 199 (2020)
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iNano
— Materials Research and Education Platform
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- 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
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QO
— First-Principles Quasiatomic Orbitals for Ab Initio Tight-Binding Analysis
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- 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
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- Xiaofeng Qian, Ju Li, Liang Qi, Cai-Zhuang Wang, Tzu-Liang Chan, Yong-Xin Yao, Kai-Ming Ho, and Sidney Yip. Quasiatomic orbitals for ab initio tight-binding analysis. Physical Review B 78, 245112 (2008).
- Tzu-Liang Chan, Yong-Xin Yao, Cai-Zhuang Wang, Wen-Cai Lu, Ju Li, Xiaofeng Qian, Sidney Yip, and Kai-Ming Ho. Highly localized quasiatomic minimal basis orbitals for mo from ab initio calculations. Phys. Rev. B 76, 205119 (2007)
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QOT
— Quantum Transport in Molecular and Nanoscale Electronics
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- 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
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RT-TDDFT
— Real-Time Time-Dependent Density Functional Theory
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- Support Vanderbilt ultrasoft pseudopotentials
- Optical absorption spectrum from real-time propagation method
- Real-time dynamics of electron transport through nanoscale
junctions
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GWW
— Many-Body Perturbation Theory with GW+Wannier Approach
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- 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
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- Paolo Umari, Geoffrey Stenuit, and Stefano Baroni. Optimal representation of the polarization propagator for large-scale GW calculations. Physical Review B 79, 201104(R) (2009).
- Paolo Umari, Geoffrey Stenuit, and Stefano Baroni. GW quasiparticle spectra from occupied states only. Physical Review B 85, 115104 (2010).
- Paolo Umari, Xiaofeng Qian, Nicola Marzari, Geoffrey Stenuit, Luigi Giacomazzi, and Stefano Baroni. Accelerating GW calculations with optimal polarizability basis. Physica Status Solidi B 248, 527-536 (2011).
- Xiaofeng Qian, Paolo Umari, and Nicola Marzari. Photoelectron properties of DNA and RNA bases from many-body perturbation theory. Physical Review B 84, 075103 (2011).
- Xiaofeng Qian, Paolo Umari, and Nicola Marzari. First-principles investigation of organic photovoltaic materials C60, C70, [C60]PCBM, and bis-[C60]PCBM using a many-body G0W0-Lanczos approach. Physical Review B 91, 245105 (2015).
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