softwares and modules
iNLO — First-Principles Nonlinear Optics
Features
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
Publications
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).
Zhuoliang Ni, Amanda V. Haglund, Hua Wang, Bing Xu, Christian Bernhard, David G. Mandrus, Xiaofeng Qian, Eugene J. Mele, Charles L. Kane, and Liang Wu. Imaging the Néel vector switching in the monolayer antiferromagnet MnPSe3 with strain-controlled Ising order. Nature Nanotechnology 16, 782–787 (2021).
iNano — Materials Research and Education Platform
Features
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 Orbital and Tight-Binding Method
Features
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
Publications
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. Physical Review B 76, 205119 (2007)
Xiaofeng Qian, Junwei Liu, Liang Fu, and Ju Li. Quantum spin Hall effect in two-dimensional transition metal dichalcogenides. Science 346, 1344-1347 (2014).
Daniel A. Rhodes, Apoorv Jindal, Noah F. Q. Yuan, Younghun Jung, Abhinandan Antony, Hua Wang, Bumho Kim, Yu-che Chiu, Takashi Taniguchi, Kenji Watanabe, Katayun Barmak, Luis Balicas, Cory R. Dean, Xiaofeng Qian, Liang Fu, Abhay N. Pasupathy, and James Hone. Enhanced Superconductivity in Monolayer Td-MoTe2. Nano Letters 21, 2505–2511 (2021)
Jian Tang, Thomas Siyuan Ding, Hongyu Chen, Anyuan Gao, Tiema Qian, Zumeng Huang, Zhe Sun, Xin Han, Alex Strasser, Jiangxu Li, Michael Geiwitz, Mohamed Shehabeldin, Vsevolod Belosevich, Zihan Wang, Yiping Wang, Kenji Watanabe, Takashi Taniguchi, David C. Bell, Ziqiang Wang, Liang Fu, Yang Zhang, Xiaofeng Qian, Kenneth S. Burch, Youguo Shi, Ni Ni, Guoqing Chang, Su-Yang Xu, and Qiong Ma. Dual quantum spin Hall insulator by density-tuned correlations in TaIrTe4. Nature, in press (2024).
QOT — Quantum Transport in Molecular and Nanoscale Electronics
Features
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
Publications
Xiaofeng Qian, Ju Li, and Sidney Yip. Calculating phase-coherent quantum transport in nanoelectronics with ab initio quasiatomic orbital basis set. Physical Review B 82, 195442 (2010).
RT-TDDFT — Real-Time Time-Dependent Density Functional Theory
Features
Support Vanderbilt ultrasoft pseudopotentials
Optical absorption spectrum from real-time propagation method
Real-time dynamics of electron transport through nanoscale junctions
Publications
Xiaofeng Qian, Ju Li, Xi Lin, and Sidney Yip. Time-dependent density functional theory with ultrasoft pseudopotentials: Real-time electron propagation across a molecular junction. Physical Review B 73, 035408 (2006).
GWW — Many-Body Perturbation Theory with GW+Wannier Approach
Features
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
Publications
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).