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- | ====== Welcome to the Quantum@COSCAR ====== | + | ====== Welcome to the Quantum@CNIC-HPC ====== |
~~NOTOC~~ | ~~NOTOC~~ | ||
- | 针对量子体系的计算模拟是中国科学院计算科学应用研究中心(COSCAR)的一个重要的研究方向。当前我们自研或者参与研发了多种量子化学、凝聚态物理方面计算软件、分析工具,包括: | + | 针对量子体系的高性能计算模拟是超算应用的一个重要的研究方向。当前我们自研或者参与研发了多种量子化学、凝聚态物理方面计算软件、分析工具,包括: |
* **[[QC-HILQC|HILQC]]:** 电子积分函数库 (自研) | * **[[QC-HILQC|HILQC]]:** 电子积分函数库 (自研) | ||
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</html> | </html> | ||
+ | |||
+ | ===== CSIR - CNIC cooperation ===== | ||
+ | |||
+ | **[[CSIRCNIC|(More details here)]]** | ||
===== Open Library ===== | ===== Open Library ===== | ||
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**[[progress|研究进展]]**: \\ | **[[progress|研究进展]]**: \\ | ||
- | * 并型框架系统+量子叠加态计算与重构的论文[[https://onlinelibrary.wiley.com/doi/10.1002/jcc.26424|Portably parallel construction of a configuration‐interaction wave function from a matrix–product state using the Charm++ framework]]已在 **J. Chem. Comput.** 杂志正式刊发 {2020.9} | + | * 计算时间预测的应用文章 |
- | * 多态密度泛函理论文章[[https://pubs.acs.org/doi/10.1021/acs.jctc.0c00208|Variational Multistate Density Functional Theory for a Balanced Treatment of Static and Dynamic Correlations]]已在 **J. Chem. Theory Comput.** 杂志正式刊发 {2020.6} | + | * [[基于“AI+HPC”的第一原理计算时间预测及其在社区平台和并行计算中的应用]] 被 HPC China 2021 会议接收,获得期刊推荐资格 {2021.9} \\ |
- | * 多参考ENPT理论文章[[https://iopscience.iop.org/article/10.1088/2516-1075/ab72db|Multi-Reference Epstein-Nesbet Perturbation Theory with Density Matrix Renormalization Group Reference Wavefunction]]已在 **Electron. Struct.** 杂志正式出版 {2020.3}\\ | + | * 化学多世界理论框架下的DFT计算机时预测文章 |
- | * 多组态电子结构+量子信息学文章[[https://doi.org/10.1039/C9CP06417F|Elucidating the Multi-Configuration Character of Firefly Dioxetanone Anion and its prototypes in the Biradical Region using the Full Valence Active Spaces]]已在 **Phys. Chem. Chem. Phys.** 杂志正式刊发 {2020.1} * | + | * [[https://pubs.acs.org/doi/abs/10.1021/acsomega.0c04981|Forecasting System of Computational Times of DFT Calculations under the Multiverse ansatz via Machine Learning and Cheminformatics]]已在 **ACS Omega**上正式刊发 {2021.1}\\ |
- | * 程序重构文章[[http://kns.cnki.net/kcms/detail/detail.aspx?filename=WLXB202004008&dbcode=CJFQ&dbname=CJFDTEMP&v=|第一性原理软件北京原子技术模拟工具包的重构进展]]在 **物理学报** 杂志正式刊发 {2020.1}\\ | + | * 并型框架系统+量子叠加态计算与重构的论文 |
- | * 化学多世界理论框架下的DFT计算量预测文章[[https://arxiv.org/abs/1911.05569|A Forecasting System of Computational Times of DFT Calculations under the Multiverse ansatz via Machine Learning and Cheminformatics]]预印版提交至[[http://arxiv.org|Arxiv]] {2019.11}\\ | + | * [[https://onlinelibrary.wiley.com/doi/10.1002/jcc.26424|Portably parallel construction of a configuration‐interaction wave function from a matrix–product state using the Charm++ framework]]已在 **J. Chem. Comput.** 杂志正式刊发 {2020.9} |
- | * 激发态梯度文章“[[https://pubs.acs.org/doi/abs/10.1021/acs.jctc.9b00969|Analytical gradients and nonadiabatic couplings for the state-average density matrix renormalization group self-consistent field method]]” 已在 **J. Chem. Theory Comput.** 杂志正式刊发 {2019.10}\\ | + | * 多态密度泛函理论文章 |
- | * OpenMolcas文章"[[https://pubs.acs.org/doi/10.1021/acs.jctc.9b00532|OpenMolcas: From source code to insight]]" 已在 **J. Chem. Theory Comput.** 杂志正式刊发 {2019.9}\\ | + | * [[https://pubs.acs.org/doi/10.1021/acs.jctc.0c00208|Variational Multistate Density Functional Theory for a Balanced Treatment of Static and Dynamic Correlations]]已在 **J. Chem. Theory Comput.** 杂志正式刊发 {2020.6} |
- | * 基于DMRG矩阵乘积态波函数的外收缩多参考组态相互作用算法发表在[[https://pubs.acs.org/doi/10.1021/acs.jctc.8b00613|**J. Chem. Theory Comput.** 14, 4747 (2018)]] | + | * 多参考ENPT理论文章 |
+ | * [[https://iopscience.iop.org/article/10.1088/2516-1075/ab72db|Multi-Reference Epstein-Nesbet Perturbation Theory with Density Matrix Renormalization Group Reference Wavefunction]]已在 **Electron. Struct.** 杂志正式出版 {2020.3}\\ | ||
+ | * 多组态电子结构+量子信息学文章 | ||
+ | * [[https://doi.org/10.1039/C9CP06417F|Elucidating the Multi-Configuration Character of Firefly Dioxetanone Anion and its prototypes in the Biradical Region using the Full Valence Active Spaces]]已在 **Phys. Chem. Chem. Phys.** 杂志正式刊发 {2020.1} * | ||
+ | * 程序重构文章 | ||
+ | * [[http://kns.cnki.net/kcms/detail/detail.aspx?filename=WLXB202004008&dbcode=CJFQ&dbname=CJFDTEMP&v=|第一性原理软件北京原子技术模拟工具包的重构进展]]在 **物理学报** 杂志正式刊发 {2020.1}\\ | ||
+ | * 基于DMRG/MPS波函数的激发态梯度求解论文 | ||
+ | * [[https://pubs.acs.org/doi/abs/10.1021/acs.jctc.9b00969|Analytical gradients and nonadiabatic couplings for the state-average density matrix renormalization group self-consistent field method]]” 已在 **J. Chem. Theory Comput.** 杂志正式刊发 {2019.10}\\ | ||
+ | * OpenMolcas软件开发相关的论文 | ||
+ | * [[https://pubs.acs.org/doi/10.1021/acs.jctc.9b00532|OpenMolcas: From source code to insight]]" 已在 **J. Chem. Theory Comput.** 杂志正式刊发 {2019.9}\\ | ||
+ | * 基于DMRG矩阵乘积态波函数的外收缩多参考组态相互作用算法 | ||
+ | * [[https://pubs.acs.org/doi/10.1021/acs.jctc.8b00613|Externally-Contracted Multireference Configuration Interaction Method Using a DMRG Reference Wave Function]]已在 **J. Chem. Theory Comput.** 杂志正式刊发 {2018.7} | ||
</WRAP> | </WRAP> | ||
<WRAP half column> | <WRAP half column> | ||
**[[technique|专业技巧]]**: \\ | **[[technique|专业技巧]]**: \\ | ||
+ | * [[mpi_molcas|OpenMolcas集群下的编译安装]]\\ | ||
* [[cf_libxc|libxc泛函库使用g++和fortran时的编译与使用]]\\ | * [[cf_libxc|libxc泛函库使用g++和fortran时的编译与使用]]\\ | ||
* [[int_gamess|分子轨道下单双电子积分的提取(GAMESS)]] \\ | * [[int_gamess|分子轨道下单双电子积分的提取(GAMESS)]] \\ | ||
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* [[ts_gau|Gaussian过渡态查找(使用QST2,QST3)]]\\ | * [[ts_gau|Gaussian过渡态查找(使用QST2,QST3)]]\\ | ||
* {{ :qc:opensoucesoftwaresinquantumcomputing-a2.pdf |开源量子计算软件及Qiskit使用入门}} | * {{ :qc:opensoucesoftwaresinquantumcomputing-a2.pdf |开源量子计算软件及Qiskit使用入门}} | ||
- | </WRAP> | ||
- | </WRAP> | ||
- | <WRAP group> | ||
- | <WRAP half column> | ||
**HPC & Softwares**: \\ | **HPC & Softwares**: \\ | ||
+ | * [[tex_autossh|外网访问内网,使用ssh]] | ||
* [[tec_ld|ld编译问题解决方案一则]] | * [[tec_ld|ld编译问题解决方案一则]] | ||
* [[tec_numpy|非root下,python内置numpy版本更新]] | * [[tec_numpy|非root下,python内置numpy版本更新]] | ||
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* [[tec_gprof|性能分析工具gprof使用]] | * [[tec_gprof|性能分析工具gprof使用]] | ||
* [[ins_nwchem1|NWChem源码编译安装,含gcc、openblas、openmpi等]] | * [[ins_nwchem1|NWChem源码编译安装,含gcc、openblas、openmpi等]] | ||
- | </WRAP> | + | |
- | <WRAP half column> | + | |
**MOLCAS使用入门:** \\ | **MOLCAS使用入门:** \\ | ||
- | {{http://blog.sina.com.cn/casscf | J-Sagat}}作为MOLCAS开发团队的成员,最近应泰科科技的邀请,制作了MOLCAS软件的入门教程,供参考学习、相互交流。 | + | 最近应泰科科技的邀请,制作了MOLCAS软件的入门教程,供参考学习、相互交流。 |
* {{ :molcas:molcas入门教程系列.pdf |Molcas入门教程系列}} | * {{ :molcas:molcas入门教程系列.pdf |Molcas入门教程系列}} | ||
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+ | 京ICP备09112257号-36 | ||
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