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中科大張瑾老師：
Hefei-NAMD  Hefei-NAMD is an ab initio nonadiabatic molecular dynamics program to investigate the ultrafast excited carrier dynamics in real and momentum space, energy and time scale. For the source code and more information, please contact Dr. Qijing Zheng (zqj@mail.ustc.edu.cn) or Prof. Jin Zhao (zhaojin@ustc.edu.cn)

中科大何力新教授：
1. ABACUS (Atomic-orbtial Based Ab-initio Computation at UStc) 基于原子軌道的第一性原理軟件包，可以計(jì)算上千原子的大規(guī)模體系。
2.TNSPackage (TNSP_Release_v1) 為張量網(wǎng)絡(luò)方法開(kāi)發(fā)的Fortran2003庫(kù)函數(shù)，詳見(jiàn) arXiv:1708.00136。
3.3tangle (3tangle.tar.gz) 計(jì)算量子混態(tài)的three-tangle。

清華大學(xué)帥志剛老師：
MOMAP (Molecular Materials Property Prediction Package) is a suite of codes to study the spectroscopy, radiative and non-radiative processes of polyatomic molecules, promoted by the Institute of Chemistry Chinese Academy of Sciences and Department of Chemistry in Tsinghua University. More information of MOMAP is available in https://www.momap.net.cn/ or https://www.hzwtech.com/.

上海大學(xué)楊炯教授：
TransOpt，基于VASP電子結(jié)構(gòu)計(jì)算與躍遷矩陣元方法處理電輸運(yùn)，有效避免”能帶交叉”問(wèn)題。同時(shí)結(jié)合常數(shù)電聲耦合近似可計(jì)算電子馳豫時(shí)間。

湖南大學(xué)陳明星教授：
1. k-projection能帶反折疊方法和相關(guān)計(jì)算程序KPROJ
2. 固體熱電輸運(yùn)性質(zhì)的第一性原理計(jì)算及相關(guān)程序v2boltz

北理工鄭法偉教授：
MagGene A genetic evolution program for magnetic structure prediction
Phonon Unfolding A Fortran90 program for unfolding phonon dispersions
Quantum Unfolding A program for unfolding electronic energy bands of materials

寧波材料技術(shù)與工程研究所黃良鋒研究員 ：
(1) Code hTST for reaction rates
Our code hTST is a small but effective tool to calculate the reaction rates of impurities, defects, or adsorbates in materials or on surfaces.
(2) Code Sort-Phonons
The phonon spectra of solids as calculated from DFT codes are not sorted simply according to the frequency order. Our code Sort-Phonons can help sort the phonon branches according to their eigenvector symmetries, which have physical rationale and are helpful for our in-depth analyses.
(3) Code Band-Analysis
Our code Band-Analysis can sort the electronic band dispersions according to the eigenvector symmetries, as well as calculate the character of each electronic state in the band dispersions.
(4) Code SC-QHA
Our code SC-QHA can calculate thermal expansion of solids in a highly efficient way, and can also calculate many special materials that are challenging for conventional quasiharmonic approximation (QHA) method.

北師大張東波教授：
phq: A Fortran code to compute phonon quasiparticle properties and dispersions

西理工王偉老師:
VASPKIT aims at providing a powerful and user-friendly interface to perform high throughput analysis of various material properties from the raw calculated data using the widely-used VASP code.

曲阜易文才老師：
qvasp: A flexible toolkit for VASP users in materials simulations

吉大馬琰明老師：
CALYPSO is an efficient structure prediction method and its same-name computer software.

復(fù)旦大學(xué)Yueyu Zhang博士：
IM2ODE, a code package for inverse designing of materials

Luoyang Normal University Zhong-Li Liu 老師：
MUSE  A Multi-algorithm Collaborative Structure-prediction Environment
iMAT is a package for the intelligent screening and design of materials based on machine learning and deep learning algorithms.
PHASEGO Phasego is designed for the easy implementation of phase transition analysis and plot of phase diagrams. It can also calculate the thermodynamic properties of materials, including the thermal expansion coefficients, the bulk moduli, the heat capacities, the thermal pressures, the Gruneisen parameters, and the Debye temperatures.
ELASTOOL Elastic Constants Calculations and Mechanical Stability Check

Shenzheng University Liang Liu 博士：
mcsolver A user friendly and efficient tool implementing Monte Carlo simulations to estimate Curie/Neel temperature。

Harbin Institute of Technology 廖名情博士：
ElasticPOST: POST code for Elastic constants

EPFL QuanSheng Wu 博士：
WannierTools: an open-source software package for novel topological materials。

等等等等等等。還有很多很多！感謝代碼開(kāi)發(fā)者的無(wú)私奉獻(xiàn)，