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[交流] 搜集国内课题组开发的计算物理方面的代码。

大家有知道国内高校物理方面那些课题组或者老师有自己开发的代码？大的程序，小的代码都可以，我们平台想把这些代码收集汇总，然后分享。

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1楼 2021-02-25 10:39:50

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

中科大张瑾老师：
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) 基于原子轨道的第一性原理软件包，可以计算上千原子的大规模体系。
2.TNSPackage (TNSP_Release_v1) 为张量网络方法开发的Fortran2003库函数，详见 arXiv:1708.00136。
3.3tangle (3tangle.tar.gz) 计算量子混态的three-tangle。

清华大学帅志刚老师：
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/.

上海大学杨炯教授：
TransOpt，基于VASP电子结构计算与跃迁矩阵元方法处理电输运，有效避免”能带交叉”问题。同时结合常数电声耦合近似可计算电子驰豫时间。

湖南大学陈明星教授：
1. k-projection能带反折叠方法和相关计算程序KPROJ
2. 固体热电输运性质的第一性原理计算及相关程序v2boltz

北理工郑法伟教授：
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

宁波材料技术与工程研究所黄良锋研究员：
(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.

北师大张东波教授：
phq: A Fortran code to compute phonon quasiparticle properties and dispersions

西理工王伟老师:
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.

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

吉大马琰明老师：
CALYPSO is an efficient structure prediction method and its same-name computer software.

复旦大学Yueyu Zhang博士：
IM2ODE, a code package for inverse designing of materials

Luoyang Normal University Zhong-Li Liu 老师：
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。还有很多很多！感谢代码开发者的无私奉献