量子化學計算中的高性能計算技術(shù)、結(jié)合前沿計算技術(shù)（張量網(wǎng)絡、機器學習、量子計算）的電子結(jié)構(gòu)問題求解
作為負責人承擔國家自然科學基金青年基金項目（態(tài)平均密度矩陣重整化群的激發(fā)態(tài)能量梯度計算研究；2018-2020）、面上項目（針對密度矩陣重正化群及其衍生方法的高性能計算程序開發(fā)研究；2022-2025）、重點項目課題（復雜體系光化學反應網(wǎng)絡的自動化構(gòu)建； 2024-2028）等國家級科研任務，承擔國家重點研發(fā)計劃子課題、中國科學院信息化專項課題、光合基金等；并獲中國科學院青年創(chuàng)新促進會專項經(jīng)費（2022-2025）支持。在相關(guān)領(lǐng)域刊發(fā)SCI/CCF論文30余篇；已獲批專利2項、軟著5項，申請中專利2項。
1.?Yuan Kai, Zhou Shuai, Li Ning, Li Tianyan, Ding Bowen*, Guo Danhuai *, Ma Yingjin*
Coded Quantum Chemical Calculations with Improved Machine-Learning Models.
Journal of Computational Chemistry (invited), in revision
2.??李寧，徐麗娜，方國勇*，馬英晉*
????編碼分布式計算在量子化學中的探索與實踐，化學學報，2024，已接收。
3.???Liang Wenhao, Jin Runfeng, Ma Yingjin *, Jin Zhong *
???Efficient Computing for Reduced Density Matrices on GPUs,?HPCC 2023: International Conference on High Performance Computing and Communications, accepted.
4.???Ma Yingjin*; Li ZhiYing; Chen Xin; Ding Bowen; Li Ning; Lu Teng; Zhang Baohua; Suo BingBing*; Jin Zhong*;
Machine-learning assisted scheduling optimization and its application in quantum chemical calculations, Journal of Computational Chemistry, 2023, 44, 1174
5.??Ma Shuo, Ma Yingjin*, Zhang Baohua, Tian Yingqi, Jin Zhong*
Forecasting System of Computational Time of DFT/TDDFT Calculations under the Multiverse Ansatz via Machine Learning and Cheminformatics, ACS Omega, 2021, 6(3): 2001-2024
6.??Ma Yingjin*;
Elucidating the multi-configurational character of the firefly dioxetanone anion and its prototypes in the biradical region using full valence active spaces, Physical Chemistry Chemical Physics, 2020, 22(9): 4957-4966
7.??Qu Zexing*, Ma Yingjin*
Variational Multistate Density Functional Theory for a Balanced Treatment of Static and Dynamic Correlations, Journal of Chemical Theory and Computation, 2020, 16(8): 4912-4922
8.??Wang Ting, Ma Yingjin*, Zhao Lian, Jiang Jinrong*;
Portably parallel construction of a configuration-interaction wave function from a matrix-product state using the Charm++ framework, Journal of Computational Chemistry, 2020, 41(32): 2707-2721
9.??Song Yinxuan, Cheng Yifan, Ma Yingjin*, Ma Haibo*
Multi-reference Epstein-Nesbet perturbation theory with density-matrix renormalization group reference wavefunction, Electronic Structure, 2020, 2(1)：0-014002.
10.?? 馬英晉，張?zhí)梗芜B花*，金鐘;
第一性原理軟件北京原子技術(shù)模擬工具包的重構(gòu)進展，物理學報，2020，69(4), 043101
11.?? Freitag Leon, Ma Yingjin; Baiardi Alberto, Knecht Stefan, Reiher Markus;
Approximate Analytical Gradients and Nonadiabatic Couplings for the State-Average Density Matrix Renormalization Group Self-Consistent-Field Method, Journal of Chemical Theory and Computation, 2019, 15(12): 6724-6737
12.?Galván, Ignacio Fdez; Vacher, Morgane; Alavi, Ali; Angeli, Celestino; Aquilante, Francesco; Autschbach, Jochen; Bao, Jie J.; Bokarev, Sergey I.; Bogdanov, Nikolay A.; Carlson, Rebecca K.; Chibotaru, Liviu F.; Creutzberg, Joel; Dattani, Nike; Delcey, Micka?l G.; Dong, Sijia S.; Dreuw, Andreas; Freitag, Leon; Frutos, Luis Manuel; Gagliardi, Laura; Gendron, Frédéric; Giussani, Angelo; González, Leticia; Grell, Gilbert; Guo, Meiyuan; Hoyer, Chad E.; Johansson, Marcus; Keller, Sebastian; Knecht, Stefan; Kova?evi?, Goran; K?llman, Erik; Manni, Giovanni Li; Lundberg, Marcus; Ma, Yingjin; Mai, Sebastian; Malhado, Jo?o Pedro; Malmqvist, Per ?ke; Marquetand, Philipp; Mewes, Stefanie A.; Norell, Jesper; Olivucci, Massimo; Oppel, Markus; Phung, Quan Manh; Pierloot, Kristine; Plasser, Felix; Reiher, Markus; Sand, Andrew M.; Schapiro, Igor; Sharma, Prachi Christopher J. Stein, Lasse Kragh S?rensen, Donald G. Truhlar, Mihkel Ugandi, Liviu Ungur,; Valentini, Alessio; Vancoillie, Steven; Veryazov, Valera; Weser, Oskar; Weso?owski, Tomasz A.; Widmark, Per-Olof; Wouters, Sebastian; Zech, Alexander; Zobel, J. Patrick; and Lindh, Roland *
OpenMolcas: From Source Code to Insight, Journal of Chemical Theory and Computation, 15(11), 5925-5964 (2019)
13.?Ma Yingjin*, Knecht Stefan*, Keller Sebastian, Reiher Markus*;
Second-Order Self-Consistent-Field Density-Matrix Renormalization Group, Journal of Chemical Theory and Computation, 2017, 13(6): 2533-2549
14.?Luo Zhen; Ma Yingjin*, Liu Chungen*, Ma Haibo*;
Efficient reconstruction of CASCI-type wave functions for a DMRG state using quantum information theory and genetic algorithm, Journal of Chemical Theory and Computation, 2017, 13, 4699-4710