Publications

2024

1. The Analysis of Electron Densities: From Basics to Emergent Applications

   Daniel Koch, Michele Pavanello^†, Xuecheng Shao, Manabu Ihara, Paul W. Ayers, Chérif F. Matta^†, Samantha Jenkins^†, and Sergei Manzhos^†

   Chem. Rev. 124, 12661 (2024)

   Bib HTML PDF

   @article{koch2024the,
     author = {Koch, Daniel and Pavanello, Michele and Shao, Xuecheng and Ihara, Manabu and Ayers, Paul W. and Matta, Chérif F. and Jenkins, Samantha and Manzhos, Sergei},
     title = {{The Analysis of Electron Densities: From Basics to Emergent Applications}},
     journal = {Chem. Rev.},
     year = {2024},
     number = {22},
     pages = {12661--12737},
     volume = {124},
     month = nov,
     issn = {0009-2665},
     publisher = {American Chemical Society},
     doi = {10.1021/acs.chemrev.4c00297},
   }

2. Effective Wang-Teter kernels for improved orbital-free density functional theory simulations

   Valeria Rios-Vargas^†, Xuecheng Shao^†, S. B. Trickey^†, and Michele Pavanello^†

   Phys. Rev. B 110, 085129 (2024)

   Bib HTML PDF

   @article{rios2024effective,
     author = {Rios-Vargas, Valeria and Shao, Xuecheng and Trickey, S. B. and Pavanello, Michele},
     title = {{Effective Wang-Teter kernels for improved orbital-free density functional theory simulations}},
     journal = {Physical Review B},
     year = {2024},
     number = {8},
     pages = {085129},
     volume = {110},
     month = aug,
     issn = {2469-9969},
     publisher = {American Physical Society},
     doi = {10.1103/PhysRevB.110.085129},
   }

3. Nonadiabatic molecular dynamics with subsystem density functional theory: application to crystalline pentacene

   Qingxin Zhang, Xuecheng Shao, Wei Li, Wenhui Mi, Michele Pavanello, and Alexey V. Akimov

   J. Phys.: Condens. Matter 36, 385901 (2024)

   Bib HTML PDF

   @article{zhang2024nonadiabatic,
     author = {Zhang, Qingxin and Shao, Xuecheng and Li, Wei and Mi, Wenhui and Pavanello, Michele and Akimov, Alexey V.},
     title = {{Nonadiabatic molecular dynamics with subsystem density functional theory: application to crystalline pentacene}},
     journal = {Journal of Physics: Condensed Matter},
     year = {2024},
     number = {38},
     pages = {385901},
     volume = {36},
     month = jun,
     issn = {0953-8984},
     publisher = {IOP Publishing},
     doi = {10.1088/1361-648X/ad577d},
   }

4. Unraveling the Hydration Shell Structure and Dynamics of Group 10 Aqua Ions

   Xin Chen^†, Andres Cifuentes-Lopez, Xuecheng Shao^†, Lirong Lin, Demyan Prokopchuk, and Michele Pavanello^†

   J. Phys. Chem. Lett. 15, 5517 (2024)

   Bib HTML PDF

   @article{chen2024unraveling,
     author = {Chen, Xin and Cifuentes-Lopez, Andres and Shao, Xuecheng and Lin, Lirong and Prokopchuk, Demyan and Pavanello, Michele},
     title = {{Unraveling the Hydration Shell Structure and Dynamics of Group 10 Aqua Ions}},
     journal = {The Journal of Physical Chemistry Letters},
     year = {2024},
     number = {20},
     pages = {5517--5528},
     volume = {15},
     month = may,
     publisher = {American Chemical Society},
     doi = {10.1021/acs.jpclett.4c00464},
   }

5. Accelerating Structural Optimization through Fingerprinting Space Integration on the Potential Energy Surface

   Shuo Tao, Xuecheng Shao, and Li Zhu

   J. Phys. Chem. Lett. 15, 3185 (2024)

   Bib HTML PDF

   @article{tao2024accelerating,
     author = {Tao, Shuo and Shao, Xuecheng and Zhu, Li},
     title = {{Accelerating Structural Optimization through Fingerprinting Space Integration on the Potential Energy Surface}},
     journal = {The Journal of Physical Chemistry Letters},
     volume = {15},
     number = {11},
     pages = {3185--3190},
     year = {2024},
     month = mar,
     publisher = {American Chemical Society},
     doi = {10.1021/acs.jpclett.4c00275},
   }

6. Bound-State Breaking and the Importance of Thermal Exchange–Correlation Effects in Warm Dense Hydrogen

   Zhandos Moldabekov, Sebastian Schwalbe, Maximilian P Böhme, Jan Vorberger, Xuecheng Shao, Michele Pavanello, Frank R Graziani, and Tobias Dornheim

   J. Chem. Theory Comput. 20, 68 (2024)

   Bib HTML PDF

   @article{moldabekov2023bound,
     author = {Moldabekov, Zhandos and Schwalbe, Sebastian and Böhme, Maximilian P and Vorberger, Jan and Shao, Xuecheng and Pavanello, Michele and Graziani, Frank R and Dornheim, Tobias},
     journal = {Journal of Chemical Theory and Computation},
     title = {{Bound-State Breaking and the Importance of Thermal Exchange--Correlation Effects in Warm Dense Hydrogen}},
     volume = {20},
     number = {1},
     pages = {68--78},
     year = {2024},
     month = jan,
     issn = {1549-9618},
     publisher = {American Chemical Society},
     doi = {10.1021/acs.jctc.3c00934},
   }

2023

1. Machine Learning Electronic Structure Methods Based On The One-Electron Reduced Density Matrix

   Xuecheng Shao^†, Lukas Paetow, Mark E Tuckerman^†, and Michele Pavanello^†

   Nat. Commun. 14, 6281 (2023)

   Bib HTML PDF Code

   @article{shao2023machine,
     author = {Shao, Xuecheng and Paetow, Lukas and Tuckerman, Mark E and Pavanello, Michele},
     journal = {Nature Communications},
     title = {{Machine Learning Electronic Structure Methods Based On The One-Electron Reduced Density Matrix}},
     year = {2023},
     issn = {2041-1723},
     number = {6281},
     pages = {6281},
     volume = {14},
     doi = {10.1038/s41467-023-41953-9},
   }

2. Which Physical Phenomena Determine the Ionization Potential of Liquid Water?

   Jessica A. Martinez B, Lukas Paetow, Johannes Tölle, Xuecheng Shao^†, Pablo Ramos, Johannes Neugebauer^†, and Michele Pavanello^†

   J. Phys. Chem. B 127, 5470 (2023)

   Bib HTML PDF

   @article{martinez2023physical,
     author = {Martinez B, Jessica A. and Paetow, Lukas and T{\"o}lle, Johannes and Shao, Xuecheng and Ramos, Pablo and Neugebauer, Johannes and Pavanello, Michele},
     journal = {The Journal of Physical Chemistry B},
     title = {{Which Physical Phenomena Determine the Ionization Potential of Liquid Water?}},
     year = {2023},
     number = {24},
     pages = {5470--5480},
     volume = {127},
     doi = {10.1021/acs.jpcb.2c07639},
   }

3. Entropy is a good approximation to the electronic (static) correlation energy

   Jessica A Martinez B, Xuecheng Shao^†, Kaili Jiang, and Michele Pavanello^†

   J. Chem. Phys. 159, 191102 (2023)

   Bib HTML PDF

   @article{martinez2023entropy,
     author = {Martinez B, Jessica A and Shao, Xuecheng and Jiang, Kaili and Pavanello, Michele},
     journal = {The Journal of Chemical Physics},
     title = {{Entropy is a good approximation to the electronic (static) correlation energy}},
     year = {2023},
     number = {19},
     volume = {159},
     month = nov,
     pages = {191102},
     issn = {0021-9606},
     publisher = {AIP Publishing},
     doi = {10.1063/5.0171981},
   }

4. Imposing correct jellium response is key to predict the density response by orbital-free DFT

   Zhandos A Moldabekov^†, Xuecheng Shao^†, Michele Pavanello^†, Jan Vorberger, Frank Graziani, and Tobias Dornheim

   Phys. Rev. B 108, 235168 (2023)

   Bib HTML PDF

   @article{moldabekov2023imposing,
     author = {Moldabekov, Zhandos A and Shao, Xuecheng and Pavanello, Michele and Vorberger, Jan and Graziani, Frank and Dornheim, Tobias},
     journal = {Physical Review B},
     title = {{Imposing correct jellium response is key to predict the density response by orbital-free DFT}},
     year = {2023},
     number = {23},
     pages = {235168},
     volume = {108},
     publisher = {American Physical Society},
     doi = {10.1103/PhysRevB.108.235168},
   }

2022

1. A symmetry-orientated divide-and-conquer method for crystal structure prediction

   Xuecheng Shao, Jian Lv, Peng Liu, Sen Shao, Pengyue Gao, Hanyu Liu, Yanchao Wang, and Yanming Ma

   J. Chem. Phys. 156, 014105 (2022)

   Bib HTML PDF Code

   @article{shao2022symmetry,
     author = {Shao, Xuecheng and Lv, Jian and Liu, Peng and Shao, Sen and Gao, Pengyue and Liu, Hanyu and Wang, Yanchao and Ma, Yanming},
     journal = {The Journal of Chemical Physics},
     title = {{A symmetry-orientated divide-and-conquer method for crystal structure prediction}},
     year = {2022},
     number = {1},
     pages = {014105},
     volume = {156},
     publisher = {AIP Publishing LLC},
     doi = {10.1063/5.0074677},
   }

2. Density Embedding Method for Nanoscale Molecule–Metal Interfaces

   Xuecheng Shao^†, Wenhui Mi^†, and Michele Pavanello^†

   J. Phys. Chem. Lett. 13, 7147 (2022)

   Bib HTML PDF

   @article{shao2022density,
     author = {Shao, Xuecheng and Mi, Wenhui and Pavanello, Michele},
     journal = {The Journal of Physical Chemistry Letters},
     title = {{Density Embedding Method for Nanoscale Molecule--Metal Interfaces}},
     year = {2022},
     number = {31},
     pages = {7147--7154},
     volume = {13},
     publisher = {American Chemical Society},
     doi = {10.1021/acs.jpclett.2c01424},
   }

3. Adaptive Subsystem Density Functional Theory

   Xuecheng Shao^†, Andres Cifuentes Lopez, Md Rajib Khan Musa, Mohammad Reza Nouri, and Michele Pavanello^†

   J. Chem. Theory Comput. 18, 6646 (2022)

   Bib HTML PDF

   @article{shao2022adaptive,
     author = {Shao, Xuecheng and Lopez, Andres Cifuentes and Khan Musa, Md Rajib and Nouri, Mohammad Reza and Pavanello, Michele},
     journal = {Journal of Chemical Theory and Computation},
     title = {{Adaptive Subsystem Density Functional Theory}},
     year = {2022},
     number = {11},
     pages = {6646--6655},
     volume = {18},
     publisher = {American Chemical Society},
     doi = {10.1021/acs.jctc.2c00698},
   }

4. Many-body van der Waals interactions in wet MoS2 surfaces

   Xuecheng Shao^†, Alina Umerbekova, Kaili Jiang, and Michele Pavanello^†

   Electron. Struct. 4, 024001 (2022)

   Bib HTML PDF

   @article{shao2022many,
     title = {{Many-body van der Waals interactions in wet MoS2 surfaces}},
     author = {Shao, Xuecheng and Umerbekova, Alina and Jiang, Kaili and Pavanello, Michele},
     journal = {Electronic Structure},
     volume = {4},
     number = {2},
     pages = {024001},
     year = {2022},
     publisher = {IOP Publishing},
     doi = {10.1088/2516-1075/ac60b4},
   }

5. Efficient time-dependent orbital-free density functional theory: Semilocal adiabatic response

   Kaili Jiang^†, Xuecheng Shao^†, and Michele Pavanello^†

   Phys. Rev. B 106, 115153 (2022)

   Bib HTML PDF

   @article{jiang2022efficient,
     author = {Jiang, Kaili and Shao, Xuecheng and Pavanello, Michele},
     journal = {Physical Review B},
     title = {{Efficient time-dependent orbital-free density functional theory: Semilocal adiabatic response}},
     year = {2022},
     number = {11},
     pages = {115153},
     volume = {106},
     publisher = {American Physical Society},
     doi = {10.1103/PhysRevB.106.115153},
   }

6. Accelerating equilibration in first-principles molecular dynamics with orbital-free density functional theory

   Lenz Fiedler^†, Zhandos A Moldabekov^†, Xuecheng Shao^†, Kaili Jiang^†, Tobias Dornheim^†, Michele Pavanello^†, and Attila Cangi^†

   Phys. Rev. Research 4, 043033 (2022)

   Bib HTML PDF

   @article{fiedler2022accelerating,
     author = {Fiedler, Lenz and Moldabekov, Zhandos A and Shao, Xuecheng and Jiang, Kaili and Dornheim, Tobias and Pavanello, Michele and Cangi, Attila},
     journal = {Physical Review Research},
     title = {{Accelerating equilibration in first-principles molecular dynamics with orbital-free density functional theory}},
     year = {2022},
     number = {4},
     pages = {043033},
     volume = {4},
     publisher = {American Physical Society},
     doi = {10.1103/PhysRevResearch.4.043033},
   }

2021

1. DFTpy: An efficient and object-oriented platform for orbital-free DFT simulations

   Xuecheng Shao, Kaili Jiang, Wenhui Mi, Alessandro Genova, and Michele Pavanello

   WIREs Comput. Mol. Sci. 11, e1482 (2021)

   Bib HTML PDF Code

   @article{shao2021dftpy,
     author = {Shao, Xuecheng and Jiang, Kaili and Mi, Wenhui and Genova, Alessandro and Pavanello, Michele},
     journal = {Wiley Interdisciplinary Reviews: Computational Molecular Science},
     title = {{DFTpy: An efficient and object-oriented platform for orbital-free DFT simulations}},
     year = {2021},
     number = {1},
     pages = {e1482},
     volume = {11},
     publisher = {Wiley Periodicals, Inc. Hoboken, USA},
     doi = {10.1002/wcms.1482},
   }

2. GGA-Level Subsystem DFT Achieves Sub-kcal/mol Accuracy Intermolecular Interactions by Mimicking Nonlocal Functionals

   Xuecheng Shao, Wenhui Mi, and Michele Pavanello

   J. Chem. Theory Comput. 17, 3455 (2021)

   Bib HTML PDF

   @article{shao2021gga,
     author = {Shao, Xuecheng and Mi, Wenhui and Pavanello, Michele},
     journal = {Journal of Chemical Theory and Computation},
     title = {{GGA-Level Subsystem DFT Achieves Sub-kcal/mol Accuracy Intermolecular Interactions by Mimicking Nonlocal Functionals}},
     year = {2021},
     volume = {17},
     number = {6},
     pages = {3455--3461},
     month = jun,
     issn = {1549-9618},
     publisher = {ACS Publications},
     doi = {10.1021/acs.jctc.1c00283},
   }

3. Efficient DFT Solver for Nanoscale Simulations and Beyond

   Xuecheng Shao, Wenhui Mi, and Michele Pavanello

   J. Phys. Chem. Lett. 12, 4134 (2021)

   Bib HTML PDF

   @article{shao2021efficient,
     author = {Shao, Xuecheng and Mi, Wenhui and Pavanello, Michele},
     journal = {The Journal of Physical Chemistry Letters},
     title = {{Efficient DFT Solver for Nanoscale Simulations and Beyond}},
     year = {2021},
     number = {17},
     pages = {4134--4139},
     volume = {12},
     publisher = {ACS Publications},
     doi = {10.1021/acs.jpclett.1c00716},
   }

4. Revised Huang-Carter nonlocal kinetic energy functional for semiconductors and their surfaces

   Xuecheng Shao, Wenhui Mi, and Michele Pavanello

   Phys. Rev. B 104, 045118 (2021)

   Bib HTML PDF

   @article{shao2021revised,
     author = {Shao, Xuecheng and Mi, Wenhui and Pavanello, Michele},
     journal = {Physical Review B},
     title = {{Revised Huang-Carter nonlocal kinetic energy functional for semiconductors and their surfaces}},
     year = {2021},
     number = {4},
     pages = {045118},
     volume = {104},
     publisher = {APS},
     doi = {10.1103/PhysRevB.104.045118},
   }

5. eQE 2.0: Subsystem DFT Beyond GGA Functionals

   Wenhui Mi^†, Xuecheng Shao^†, Alessandro Genova^†, Davide Ceresoli^†, and Michele Pavanello^†

   Comput. Phys. Commun. 269, 108122 (2021)

   Bib HTML PDF

   @article{mi2021eqe,
     author = {Mi, Wenhui and Shao, Xuecheng and Genova, Alessandro and Ceresoli, Davide and Pavanello, Michele},
     journal = {Computer Physics Communications},
     title = {{eQE 2.0: Subsystem DFT Beyond GGA Functionals}},
     year = {2021},
     issn = {0010-4655},
     pages = {108122},
     volume = {269},
     doi = {10.1016/j.cpc.2021.108122},
   }

6. Nonlocal and nonadiabatic Pauli potential for time-dependent orbital-free density functional theory

   Kaili Jiang^†, Xuecheng Shao^†, and Michele Pavanello^†

   Phys. Rev. B 104, 235110 (2021)

   Bib HTML PDF

   @article{jiang2021nonlocal,
     author = {Jiang, Kaili and Shao, Xuecheng and Pavanello, Michele},
     journal = {Physical Review B},
     title = {{Nonlocal and nonadiabatic Pauli potential for time-dependent orbital-free density functional theory}},
     year = {2021},
     number = {23},
     pages = {235110},
     volume = {104},
     publisher = {APS},
     doi = {10.1103/PhysRevB.104.235110},
   }

7. Stability and mechanical properties of W_1-xMo_xB_4.2 (x=0.0-1.0) from first principles

   Weiguang Gong, Rui Xu, Xuecheng Shao, Quan Li, and Changfeng Chen

   Phys. Rev. Materials 5, 123606 (2021)

   Bib HTML PDF

   @article{gong2021stability,
     author = {Gong, Weiguang and Xu, Rui and Shao, Xuecheng and Li, Quan and Chen, Changfeng},
     journal = {Physical Review Materials},
     title = {{Stability and mechanical properties of W$_{1-x}$Mo$_{x}$B$_{4.2}$ ($x=0.0-1.0$) from first principles}},
     year = {2021},
     number = {12},
     pages = {123606},
     volume = {5},
     publisher = {APS},
     doi = {10.1103/PhysRevMaterials.5.123606},
   }

2020

1. Efficient potential-tuning strategy through p-type doping for designing cathodes with ultrahigh energy density

   Zhiqiang Wang, Da Wang, Zheyi Zou, Tao Song, Dixing Ni, Zhenzhu Li, Xuecheng Shao, Wanjian Yin, Yanchao Wang, Wenwei Luo, Musheng Wu, Maxim Avdeev, Bo Xu, Siqi Shi, Chuying Ouyang, and Liquan Chen

   Natl. Sci. Rev. 7, 1768 (2020)

   Bib HTML PDF

   @article{wang2020efficient,
     author = {Wang, Zhiqiang and Wang, Da and Zou, Zheyi and Song, Tao and Ni, Dixing and Li, Zhenzhu and Shao, Xuecheng and Yin, Wanjian and Wang, Yanchao and Luo, Wenwei and Wu, Musheng and Avdeev, Maxim and Xu, Bo and Shi, Siqi and Ouyang, Chuying and Chen, Liquan},
     journal = {National Science Review},
     title = {{Efficient potential-tuning strategy through p-type doping for designing cathodes with ultrahigh energy density}},
     year = {2020},
     number = {11},
     pages = {1768--1775},
     volume = {7},
     publisher = {Oxford University Press},
     doi = {10.1093/nsr/nwaa174},
   }

2. An automated predictor for identifying transition states in solids

   Ketao Yin, Pengyue Gao, Xuecheng Shao, Bo Gao, Hanyu Liu, Jian Lv, S Tse John, Yanchao Wang, and Yanming Ma

   npj Comput. Mater. 6, 16 (2020)

   Bib HTML PDF

   @article{yin2020automated,
     author = {Yin, Ketao and Gao, Pengyue and Shao, Xuecheng and Gao, Bo and Liu, Hanyu and Lv, Jian and John, S Tse and Wang, Yanchao and Ma, Yanming},
     journal = {npj Computational Materials},
     title = {{An automated predictor for identifying transition states in solids}},
     year = {2020},
     number = {1},
     pages = {16},
     volume = {6},
     publisher = {Nature Publishing Group},
     doi = {10.1038/s41524-020-0286-9},
   }

3. Pressure-stabilized divalent ozonide CaO3 and its impact on Earth’s oxygen cycles

   Yanchao Wang, Meiling Xu, Liuxiang Yang, Bingmin Yan, Qin Qin, Xuecheng Shao, Yunwei Zhang, Dajian Huang, Xiaohuan Lin, Jian Lv, Dongzhou Zhang, Huiyang Gou, Ho-kwang Mao, Changfeng Chen, and Yanming Ma

   Nat. Commun. 11, 4702 (2020)

   Bib HTML PDF

   @article{wang2020pressure,
     author = {Wang, Yanchao and Xu, Meiling and Yang, Liuxiang and Yan, Bingmin and Qin, Qin and Shao, Xuecheng and Zhang, Yunwei and Huang, Dajian and Lin, Xiaohuan and Lv, Jian and Zhang, Dongzhou and Gou, Huiyang and Mao, Ho-kwang and Chen, Changfeng and Ma, Yanming},
     journal = {Nature Communications},
     title = {{Pressure-stabilized divalent ozonide CaO3 and its impact on Earth{'}s oxygen cycles}},
     year = {2020},
     number = {4702},
     pages = {4702},
     volume = {11},
     publisher = {Nature Publishing Group},
     doi = {10.1038/s41467-020-18541-2},
   }

2019

1. Structure evolution of chromium-doped boron clusters: toward the formation of endohedral boron cages

   Xuecheng Shao, Xin Qu, Siyu Liu, Lihua Yang, Jinghai Yang, Xiaohui Liu, Xin Zhong, Shuai Sun, G Vaitheeswaran, and Jian Lv

   RSC Adv. 9, 2870 (2019)

   Bib HTML PDF

   @article{shao2019structure,
     author = {Shao, Xuecheng and Qu, Xin and Liu, Siyu and Yang, Lihua and Yang, Jinghai and Liu, Xiaohui and Zhong, Xin and Sun, Shuai and Vaitheeswaran, G and Lv, Jian},
     journal = {RSC Advances},
     title = {{Structure evolution of chromium-doped boron clusters: toward the formation of endohedral boron cages}},
     year = {2019},
     number = {5},
     pages = {2870--2876},
     volume = {9},
     publisher = {Royal Society of Chemistry},
     doi = {10.1039/C8RA09143A},
   }

2. Polyethylene Glycol–Na+ Interface of Vanadium Hexacyanoferrate Cathode for Highly Stable Rechargeable Aqueous Sodium-Ion Battery

   Ping Jiang, Zhenyu Lei, Liang Chen, Xuecheng Shao, Xinmiao Liang, Jun Zhang, Yanchao Wang, Jiujun Zhang, Zhaoping Liu, and Jiwen Feng

   ACS Appl. Mater. Interfaces 11, 28762 (2019)

   Bib HTML PDF

   @article{jiang2019polyethylene,
     author = {Jiang, Ping and Lei, Zhenyu and Chen, Liang and Shao, Xuecheng and Liang, Xinmiao and Zhang, Jun and Wang, Yanchao and Zhang, Jiujun and Liu, Zhaoping and Feng, Jiwen},
     journal = {ACS Applied Materials \& Interfaces},
     title = {{Polyethylene Glycol{\textendash}Na+ Interface of Vanadium Hexacyanoferrate Cathode for Highly Stable Rechargeable Aqueous Sodium-Ion Battery}},
     year = {2019},
     number = {32},
     pages = {28762--28768},
     volume = {11},
     publisher = {ACS Publications},
     doi = {10.1021/acsami.9b04849},
   }

3. First-principles study of high-pressure phase stability and superconductivity of Bi_4I_4

   Shiyu Deng, Xianqi Song, Xuecheng Shao, Quan Li, Yu Xie, Changfeng Chen, and Yanming Ma

   Phys. Rev. B 100, 224108 (2019)

   Bib HTML PDF

   @article{deng2019first,
     author = {Deng, Shiyu and Song, Xianqi and Shao, Xuecheng and Li, Quan and Xie, Yu and Chen, Changfeng and Ma, Yanming},
     journal = {Physical Review B},
     title = {{First-principles study of high-pressure phase stability and superconductivity of Bi$_{4}$I$_{4}$}},
     year = {2019},
     number = {22},
     pages = {224108},
     volume = {100},
     publisher = {APS},
     doi = {10.1103/PhysRevB.100.224108},
   }

4. Ab initio electronic structure calculations using a real-space Chebyshev-filtered subspace iteration method

   Qiang Xu, Sheng Wang, Lantian Xue, Xuecheng Shao, Pengyue Gao, Jian Lv, Yanchao Wang, and Yanming Ma

   J. Phys.: Condens. Matter 31, 455901 (2019)

   Bib HTML PDF

   @article{xu2019ab,
     author = {Xu, Qiang and Wang, Sheng and Xue, Lantian and Shao, Xuecheng and Gao, Pengyue and Lv, Jian and Wang, Yanchao and Ma, Yanming},
     journal = {Journal of Physics: Condensed Matter},
     title = {{Ab initio electronic structure calculations using a real-space Chebyshev-filtered subspace iteration method}},
     year = {2019},
     number = {45},
     pages = {455901},
     volume = {31},
     publisher = {IOP Publishing},
     doi = {10.1088/1361-648X/ab2a63},
   }

2018

1. Large-scale ab initio simulations for periodic system

   Xuecheng Shao, Qiang Xu, Sheng Wang, Jian Lv, Yanchao Wang, and Yanming Ma

   Comput. Phys. Commun. 233, 78 (2018)

   Bib HTML PDF Code

   @article{shao2018large,
     author = {Shao, Xuecheng and Xu, Qiang and Wang, Sheng and Lv, Jian and Wang, Yanchao and Ma, Yanming},
     journal = {Computer Physics Communications},
     title = {{Large-scale ab initio simulations for periodic system}},
     year = {2018},
     pages = {78--83},
     volume = {233},
     publisher = {Elsevier},
     doi = {10.1016/j.cpc.2018.07.009},
   }

2. Pressure-induced structural transitions and electronic topological transition of Cu2Se

   Yuhang Zhang, Xuecheng Shao, Yanbin Zheng, Limin Yan, Pinwen Zhu, Yan Li, and Huailiang Xu

   J. Alloys Compd. 732, 280 (2018)

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   @article{zhang2018pressure,
     author = {Zhang, Yuhang and Shao, Xuecheng and Zheng, Yanbin and Yan, Limin and Zhu, Pinwen and Li, Yan and Xu, Huailiang},
     journal = {Journal of Alloys and Compounds},
     title = {{Pressure-induced structural transitions and electronic topological transition of Cu2Se}},
     year = {2018},
     pages = {280--285},
     volume = {732},
     publisher = {Elsevier},
     doi = {10.1016/j.jallcom.2017.10.201},
   }

3. Direct-gap semiconducting tri-layer silicene with 29% photovoltaic efficiency

   Jian Lv, Meiling Xu, Shiru Lin, Xuecheng Shao, Xinyu Zhang, Yanhui Liu, Yanchao Wang, Zhongfang Chen, and Yanming Ma

   Nano Energy 51, 489 (2018)

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   @article{lv2018direct,
     author = {Lv, Jian and Xu, Meiling and Lin, Shiru and Shao, Xuecheng and Zhang, Xinyu and Liu, Yanhui and Wang, Yanchao and Chen, Zhongfang and Ma, Yanming},
     journal = {Nano Energy},
     title = {{Direct-gap semiconducting tri-layer silicene with 29\% photovoltaic efficiency}},
     year = {2018},
     pages = {489--495},
     volume = {51},
     publisher = {Elsevier},
     doi = {10.1016/j.nanoen.2018.06.079},
   }

4. High-Pressure Evolution of Unexpected Chemical Bonding and Promising Superconducting Properties of YB6

   Jianyun Wang, Xianqi Song, Xuecheng Shao, Bo Gao, Quan Li, and Yanming Ma

   J. Phys. Chem. C 122, 27820 (2018)

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   @article{wang2018high,
     author = {Wang, Jianyun and Song, Xianqi and Shao, Xuecheng and Gao, Bo and Li, Quan and Ma, Yanming},
     journal = {The Journal of Physical Chemistry C},
     title = {{High-Pressure Evolution of Unexpected Chemical Bonding and Promising Superconducting Properties of YB6}},
     year = {2018},
     number = {49},
     pages = {27820--27828},
     volume = {122},
     publisher = {ACS Publications},
     doi = {10.1021/acs.jpcc.8b08017},
   }

2017

1. Pressure-induced electronic topological transitions in the charge-density-wave material In4Se3

   Yuhang Zhang, Liyan Song, Xuecheng Shao, Yan Li, Pinwen Zhu, Huailiang Xu, and Junyou Yang

   J. Alloys Compd. 715, 237 (2017)

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   @article{zhang2017pressure,
     author = {Zhang, Yuhang and Song, Liyan and Shao, Xuecheng and Li, Yan and Zhu, Pinwen and Xu, Huailiang and Yang, Junyou},
     journal = {Journal of Alloys and Compounds},
     title = {{Pressure-induced electronic topological transitions in the charge-density-wave material In4Se3}},
     year = {2017},
     pages = {237--241},
     volume = {715},
     publisher = {Elsevier},
     doi = {10.1016/j.jallcom.2017.04.261},
   }

2016

1. O(NlogN) scaling method to evaluate the ion–electron potential of crystalline solids

   Xuecheng Shao, Wenhui Mi, Qiang Xu, Yanchao Wang, and Yanming Ma

   J. Chem. Phys. 145, 184110 (2016)

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   @article{shao2016n,
     author = {Shao, Xuecheng and Mi, Wenhui and Xu, Qiang and Wang, Yanchao and Ma, Yanming},
     journal = {The Journal of Chemical Physics},
     title = {{O(NlogN) scaling method to evaluate the ion--electron potential of crystalline solids}},
     year = {2016},
     number = {18},
     pages = {184110},
     volume = {145},
     publisher = {AIP Publishing LLC},
     doi = {10.1063/1.4967319},
   }

2. ATLAS: A real-space finite-difference implementation of orbital-free density functional theory

   Wenhui Mi, Xuecheng Shao, Chuanxun Su, Yuanyuan Zhou, Shoutao Zhang, Quan Li, Hui Wang, Lijun Zhang, Maosheng Miao, Yanchao Wang, and Yanming Ma

   Comput. Phys. Commun. 200, 87 (2016)

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   @article{mi2016atlas,
     author = {Mi, Wenhui and Shao, Xuecheng and Su, Chuanxun and Zhou, Yuanyuan and Zhang, Shoutao and Li, Quan and Wang, Hui and Zhang, Lijun and Miao, Maosheng and Wang, Yanchao and Ma, Yanming},
     journal = {Computer Physics Communications},
     title = {{ATLAS: A real-space finite-difference implementation of orbital-free density functional theory}},
     year = {2016},
     pages = {87--95},
     volume = {200},
     publisher = {Elsevier},
     doi = {10.1016/j.cpc.2015.11.004},
   }

2015

1. Structure prediction of atoms adsorbed on two-dimensional layer materials: method and applications

   Bo Gao, Xuecheng Shao, Jian Lv, Yanchao Wang, and Yanming Ma

   J. Phys. Chem. C 119, 20111 (2015)

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   @article{gao2015structure,
     author = {Gao, Bo and Shao, Xuecheng and Lv, Jian and Wang, Yanchao and Ma, Yanming},
     journal = {The Journal of Physical Chemistry C},
     title = {{Structure prediction of atoms adsorbed on two-dimensional layer materials: method and applications}},
     year = {2015},
     number = {34},
     pages = {20111--20118},
     volume = {119},
     publisher = {ACS Publications},
     doi = {10.1021/acs.jpcc.5b05035},
   }

2. Electronic Topological Transition in Ag2Te at High-pressure

   Yuhang Zhang, Yan Li, Yanmei Ma, Yuwei Li, Guanghui Li, Xuecheng Shao, Hui Wang, Tian Cui, Xin Wang, and Pinwen Zhu

   Sci. Rep. 5, 14681 (2015)

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   @article{zhang2015electronic,
     author = {Zhang, Yuhang and Li, Yan and Ma, Yanmei and Li, Yuwei and Li, Guanghui and Shao, Xuecheng and Wang, Hui and Cui, Tian and Wang, Xin and Zhu, Pinwen},
     journal = {Scientific Reports},
     title = {{Electronic Topological Transition in Ag2Te at High-pressure}},
     year = {2015},
     number = {14681},
     pages = {14681},
     volume = {5},
     publisher = {Nature Publishing Group},
     doi = {10.1038/srep14681},
   }