diff --git a/source/_data/pub.bib b/source/_data/pub.bib index 8349645..e40708a 100644 --- a/source/_data/pub.bib +++ b/source/_data/pub.bib @@ -1,3 +1,267 @@ +@article{Liu2025SnO2GrapheneNH3_ABACUS, + title = {Synergistic mechanisms in SnO2@graphene for ambient temperature NH3 sensing: A DFT study}, + author = {Liu, Bo and Tang, Xu and Su, Xinting}, + journal = {Chemical Engineering Journal}, + volume = {521}, + pages = {167087}, + year = {2025}, + publisher = {Elsevier}, + doi = {10.1016/j.cej.2025.167087}, + url = {https://doi.org/10.1016/j.cej.2025.167087} +} + +@article{Hu2025LiDendriteML_ABACUS, + title = {Observation of dendrite formation at Li metal--electrolyte interface by a machine-learning enhanced constant potential framework}, + author = {Hu, Taiping and Huang, Haichao and Zhou, Guobing and Wang, Xinyan and Zhu, Jiaxin and Cheng, Zheng and Fu, Fangjia and Wang, Xiaoxu and Dai, Fuzhi and Yu, Kuang and Xu, Shenzhen}, + journal = {Nature Communications}, + volume = {16}, + pages = {7379}, + year = {2025}, + publisher = {Nature Portfolio}, + doi = {10.1038/s41467-025-62824-5}, + url = {https://www.nature.com/articles/s41467-025-62824-5} +} + +@article{Chen2025ShockHugoniotSDFT_ABACUS, + title = {First-principles prediction of shock Hugoniot curves of boron, aluminum, and silicon from stochastic density functional theory}, + author = {Chen, Tao and Liu, Qianrui and Gao, Chang and Chen, Mohan}, + journal = {Matter and Radiation at Extremes}, + volume = {10}, + pages = {057601}, + year = {2025}, + publisher = {AIP Publishing}, + doi = {10.1063/5.0224902}, + url = {https://pubs.aip.org/aip/mre/article/10/5/057601/3357399} +} + +@article{Dong2025DenseHydrogenFreeEnergy_ABACUS, + title = {Deep variational free energy prediction of dense hydrogen solid at 1200 K}, + author = {Dong, Xinyang and Xie, Hao and Chen, Yixiao and Liang, Wenshuo and Zhang, Linfeng and Wang, Lei and Wang, Han}, + journal = {Physical Review B}, + volume = {111}, + pages = {214118}, + year = {2025}, + publisher = {American Physical Society}, + doi = {10.1103/rbsg-r7hx}, + url = {https://doi.org/10.1103/rbsg-r7hx} +} + +@article{Li2025NbIrradiationDP_ABACUS, + title = {Suppression of irradiation defects and crack propagation in niobium via grain boundary engineering: A deep potential molecular dynamics study}, + author = {Li, Jiahang and Zhang, Yajun and Wang, Jie and Yong, Huadong}, + journal = {Materials \& Design}, + volume = {256}, + pages = {114292}, + year = {2025}, + publisher = {Elsevier}, + doi = {10.1016/j.matdes.2025.114292}, + url = {https://doi.org/10.1016/j.matdes.2025.114292} +} + +@article{Zhang2025EFInterfaceReactions_ABACUS, + title = {Modulation of electric field and interface on competitive reaction mechanisms}, + author = {Zhang, Pengchao and Xu, Xuefei}, + journal = {Journal of Chemical Theory and Computation}, + volume = {21}, + pages = {6584--6596}, + year = {2025}, + publisher = {American Chemical Society}, + doi = {10.1021/acs.jctc.5c00705}, + url = {https://pubs.acs.org/doi/10.1021/acs.jctc.5c00705} +} + +@article{Liang2025WaterElectronicStructure_ABACUS, + title = {A deep learning framework for the electronic structure of water: Toward a universal model}, + author = {Liang, Xinyuan and Liu, Renxi and Chen, Mohan}, + journal = {Journal of Chemical Theory and Computation}, + volume = {21}, + pages = {14--27}, + year = {2025}, + publisher = {American Chemical Society}, + doi = {10.1021/acs.jctc.5c00496}, + url = {https://pubs.acs.org/doi/10.1021/acs.jctc.5c00496} +} + +@article{Liu2025FT2DP_ABACUS, + title = {FT2DP: Large atomic model fine-tuned machine learning potential for accelerating atomistic simulation of iron-based Fischer--Tropsch synthesis}, + author = {Liu, Zhao-Qing and Deng, Zhe and Zhao, Huabo and Wang, Han and Chen, Mohan and Jiang, Hong}, + journal = {Journal of Materials Informatics}, + volume = {5}, + pages = {27}, + year = {2025}, + publisher = {OAE Publishing Inc.}, + doi = {10.20517/jmi.2024.105}, + url = {http://dx.doi.org/10.20517/jmi.2024.105} +} + +@article{Yang2025PlaneWaveMethods_ABACUS, + title = {Fundamentals of plane wave-based methods for energy band calculations in solids}, + author = {Yang, Shengxin and Xue, Kan-Hao and Miao, Xiangshui}, + journal = {Journal of Physics: Condensed Matter}, + volume = {37}, + pages = {233001}, + year = {2025}, + publisher = {IOP Publishing}, + doi = {10.1088/1361-648X/adcf6b}, + url = {https://iopscience.iop.org/article/10.1088/1361-648X/adcf6b} +} + +@article{Li2025PiPlasmonGraphene_ABACUS, + title = {First-principles calculations and theoretical analysis of $\pi$ plasmon in graphene and graphite: From 2D to 3D}, + author = {Li, Pengfei and Hui, Ningju}, + journal = {Vacuum}, + volume = {240}, + pages = {114424}, + year = {2025}, + publisher = {Elsevier}, + doi = {10.1016/j.vacuum.2025.114424}, + url = {https://doi.org/10.1016/j.vacuum.2025.114424} +} + +@article{Zeng2025DeePMDKitV3_ABACUS, + title = {DeePMD-kit v3: A multiple-backend framework for machine learning potentials}, + author = {Zeng, Jinzhe and Zhang, Duo and Peng, Anyang and Zhang, Xiangyu and He, Sensen and Wang, Yan and Liu, Xinzijian and Bi, Hangrui and Li, Yifan and Cai, Chun and Zhang, Chengqian and Du, Yiming and Zhu, Jia-Xin and Mo, Pinghui and Huang, Zhengtao and Zeng, Qiyu and Shi, Shaochen and Qin, Xuejian and Yu, Zhaoxi and Luo, Chenxing and Ding, Ye and Liu, Yun-Pei and Shi, Ruosong and Wang, Zhenyu and Bore, Sigbjørn Løland and Chang, Junhan and Deng, Zhe and Ding, Zhaohan and Han, Siyuan and Jiang, Wanrun and Ke, Guolin and Liu, Zhaoqing and Lu, Denghui and Muraoka, Koki and Oliaei, Hananeh and Singh, Anurag Kumar and Que, Haohui and Xu, Weihong and Xu, Zhangmancang and Zhuang, Yong-Bin and Dai, Jiayu and Giese, Timothy J. and Jia, Weile and Xu, Ben and York, Darrin M. and Zhang, Linfeng and Wang, Han}, + journal = {Journal of Chemical Theory and Computation}, + volume = {21}, + pages = {4375--4392}, + year = {2025}, + publisher = {American Chemical Society}, + doi = {10.1021/acs.jctc.5c00340}, + url = {https://pubs.acs.org/doi/10.1021/acs.jctc.5c00340} +} + +@article{Jing2025BilayerGrapheneSOCGap_ABACUS, + title = {Electric-field-independent spin-orbit-coupling gap in h-BN-encapsulated bilayer graphene}, + author = {Jing, Fang-Ming and Shen, Zhen-Xiong and Qin, Guo-Quan and Zhang, Wei-Kang and Lin, Ting and Cai, Ranran and Zhang, Zhuo-Zhi and Cao, Gang and He, Lixin and Song, Xiang-Xiang and Guo, Guo-Ping}, + journal = {Physical Review Applied}, + volume = {23}, + pages = {044053}, + year = {2025}, + publisher = {American Physical Society}, + doi = {10.1103/PhysRevApplied.23.044053}, + url = {https://doi.org/10.1103/PhysRevApplied.23.044053} +} + +@article{Sun2025NQEElectrocatalysis_ABACUS, + title = {Probing nuclear quantum effects in electrocatalysis via a machine-learning enhanced grand canonical constant potential approach}, + author = {Sun, Menglin and Jin, Bin and Yang, Xiaolong and Xu, Shenzhen}, + journal = {Nature Communications}, + volume = {16}, + pages = {3600}, + year = {2025}, + publisher = {Nature Portfolio}, + doi = {10.1038/s41467-025-58871-7}, + url = {https://www.nature.com/articles/s41467-025-58871-7} +} + +@article{Gillen2025DefectiveGraphenePSB_ABACUS, + title = {Semimetallic 2D defective graphene networks with periodic 4--8 defect lines}, + author = {Gillen, Roland and Maultzsch, Janina}, + journal = {physica status solidi (b)}, + volume = {259}, + pages = {2500009}, + year = {2025}, + publisher = {Wiley}, + doi = {10.1002/pssb.202500009}, + url = {https://onlinelibrary.wiley.com/doi/10.1002/pssb.202500009} +} + +@article{Zeng2025DeePMDGNN_ABACUS, + title = {DeePMD-GNN: A DeePMD-kit plugin for external graph neural network potentials}, + author = {Zeng, Jinzhe and Giese, Timothy J. and Zhang, Duo and Wang, Han and York, Darrin M.}, + journal = {Journal of Chemical Information and Modeling}, + volume = {65}, + pages = {3154--3166}, + year = {2025}, + publisher = {American Chemical Society}, + doi = {10.1021/acs.jcim.4c02441}, + url = {https://pubs.acs.org/doi/10.1021/acs.jcim.4c02441} +} + +@article{Luo2025StiefelDFT_ABACUS, + title = {Direct minimization on the complex Stiefel manifold in Kohn--Sham density functional theory for finite and extended systems}, + author = {Luo, Kai and Wang, Tingguang and Ren, Xinguo}, + journal = {Computer Physics Communications}, + volume = {312}, + pages = {109596}, + year = {2025}, + publisher = {Elsevier}, + doi = {10.1016/j.cpc.2025.109596}, + url = {https://www.sciencedirect.com/science/article/pii/S0010465525000992} +} + +@article{Lin2025HybridForcesStress_ABACUS, + title = {Efficient hybrid-functional-based force and stress calculations for periodic systems with thousands of atoms}, + author = {Lin, Peize and Ji, Yuyang and He, Lixin and Ren, Xinguo}, + journal = {Journal of Chemical Theory and Computation}, + volume = {21}, + pages = {3394--3407}, + year = {2025}, + publisher = {American Chemical Society}, + doi = {10.1021/acs.jctc.4c01635}, + url = {https://pubs.acs.org/doi/10.1021/acs.jctc.4c01635} +} + +@article{Zhao2025HybridGaugeRTTDDFT_ABACUS, + title = {Hybrid gauge approach for accurate real-time TDDFT simulations with numerical atomic orbitals}, + author = {Zhao, Haotian and He, Lixin}, + journal = {Journal of Chemical Theory and Computation}, + volume = {21}, + pages = {7--18}, + year = {2025}, + publisher = {American Chemical Society}, + doi = {10.1021/acs.jctc.5c00111}, + url = {https://pubs.acs.org/doi/10.1021/acs.jctc.5c00111} +} + +@article{Li2025Li6PS5ClConductivity_ABACUS, + title = {Mechanistic insights into temperature effects for ionic conductivity in Li6PS5Cl}, + author = {Li, Zicun and Huang, Jianxing and Ren, Xinguo and Li, Jinbin and Xiao, Ruijuan and Li, Hong}, + journal = {Journal of Power Sources}, + volume = {640}, + pages = {236632}, + year = {2025}, + publisher = {Elsevier}, + doi = {10.1016/j.jpowsour.2025.236632}, + url = {https://doi.org/10.1016/j.jpowsour.2025.236632} +} + +@article{Zhang2025NanotwinnedDiamond_ABACUS, + title = {Interlaced nanotwinned diamond and its deformation mechanism under pure shear strain}, + author = {Zhang, Mingqiang and Wu, Yabei and Sheng, Ye and Huang, Jing and Hu, Yanxiao and Xu, Xiaoxin and Ke, Xuezhi and Zhang, Wenqing}, + journal = {Materials Today Physics}, + volume = {52}, + pages = {101685}, + year = {2025}, + publisher = {Elsevier}, + doi = {10.1016/j.mtphys.2025.101685}, + url = {https://www.sciencedirect.com/science/article/pii/S2542529325000410} +} + +@article{Ru2025MoS2TeTribology_ABACUS, + title = {Interfacial polarization-induced tribological behavior in MoS2/β-Te and G/β-Te heterostructures}, + author = {Ru, Guoliang and Qi, Weihong and Xue, Kaiyuan and Wang, Mengzhao and Liu, Xuqing}, + journal = {Nanoscale}, + volume = {17}, + pages = {7497--7509}, + year = {2025}, + publisher = {Royal Society of Chemistry}, + doi = {10.1039/D4NR05628F}, + url = {https://doi.org/10.1039/D4NR05628F} +} + +@article{Zhang2025MnSe2EasyAxis_ABACUS, + title = {Interlayer coupling driven rotation of the magnetic easy axis in MnSe2 monolayers and bilayers}, + author = {Zhang, Zhongqin and Wang, Cong and Guo, Peng-Jie and Zhou, Linwei and Pan, Yuhao and Hu, Zhixin and Ji, Wei}, + journal = {Physical Review B}, + volume = {111}, + pages = {054422}, + year = {2025}, + publisher = {American Physical Society}, + doi = {10.1103/PhysRevB.111.054422}, + url = {https://journals.aps.org/prb/abstract/10.1103/PhysRevB.111.054422} +} + @article{Guo2025DeepEMs25_DEEPMD, title = {DeepEMs-25: a deep-learning potential to decipher kinetic tug-of-war dictating thermal stability in energetic materials}, author = {Guo, Ming-Yu and Yan, Yun-Fan and Chen, Pin and Zhang, Wei-Xiong}, diff --git a/source/papers/ABACUS/index.md b/source/papers/ABACUS/index.md index c0763ae..d7cad2b 100644 --- a/source/papers/ABACUS/index.md +++ b/source/papers/ABACUS/index.md @@ -14,7 +14,28 @@ Last update date: June 18, 2025 ## 2025 {% publications %} -Luo_2DMater_2025_v12_p15022 +Luo_2DMater_2025_v12_p15022, +Zhang2025MnSe2EasyAxis_ABACUS, +Ru2025MoS2TeTribology_ABACUS, +Zhang2025NanotwinnedDiamond_ABACUS, +Li2025Li6PS5ClConductivity_ABACUS, +Zhao2025HybridGaugeRTTDDFT_ABACUS, +Lin2025HybridForcesStress_ABACUS, +Luo2025StiefelDFT_ABACUS, +Zeng2025DeePMDGNN_ABACUS, +Gillen2025DefectiveGraphenePSB_ABACUS, +Sun2025NQEElectrocatalysis_ABACUS, +Jing2025BilayerGrapheneSOCGap_ABACUS, +Li2025PiPlasmonGraphene_ABACUS, +Yang2025PlaneWaveMethods_ABACUS, +Liu2025FT2DP_ABACUS, +Liang2025WaterElectronicStructure_ABACUS, +Zhang2025EFInterfaceReactions_ABACUS, +Li2025NbIrradiationDP_ABACUS, +Dong2025DenseHydrogenFreeEnergy_ABACUS, +Chen2025ShockHugoniotSDFT_ABACUS, +Hu2025LiDendriteML_ABACUS, +Liu2025SnO2GrapheneNH3_ABACUS {% endpublications %} ## 2024 {% publications %}