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21688102

Funded outputs count: 518
Funder award ID: 21688102
OpenAlex ID: G1604477909
Low-Rank Inversion for Single-Node 10,000-Atom Plane-Wave GW Calculations
2026 · Zhengbang Zhou, Huanhuan Ma, et al. · Physical Review Letters
The spinor COHSEX and GW calculations in KSSOLV: Implementation and benchmarking
2026 · Xinyong Meng, Jinlong Yang, et al. · Computer Physics Communications
KSSOLV Toolbox: A MATLAB Graphical User Interface for Plane-Wave Density Functional Theory Calculations
2026 · Liu Yang, Jinlong Yang, et al. · Journal of Chemical Theory and Computation · 1
Perturbative Coordinate Descent Full Configuration Interaction
2026 · Zhenlin Zhang, Mingyu Qiu, et al. · Journal of Chemical Theory and Computation
Proposed Strongly Correlated Excitonic Insulator in Nitrogen–Boron-Centered Triangulene Honeycomb Lattice
2026 · Yuanfan Xiong, Xuan Wu, et al. · The Journal of Physical Chemistry Letters
KSSOLV-GPU 2.0: A lightweight MATLAB toolbox for GPU-accelerated plane-wave hybrid functional and spin-polarized density functional theory calculations
2026 · Yehao Zeng, Zhenlin Zhang, et al. · Chinese Journal of Chemical Physics · 1
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OptOrbFCI-CD: Combining optimal orbital selection and Cholesky decomposition for accurate and efficient full configuration interaction
2026 · Zhiyuan Zhang, Zhenlin Zhang, et al. · APL Computational Physics
Broadband infrared sum frequency generation vibrational spectroscopy enhanced by post-dual optical parametric amplification
2026 · Peng Xu, Xu-Ming Wu, et al. · Advanced Scientific Instruments
The Coulomb singularity corrections in plane-wave electronic structure calculations: Implementation and benchmarking
2026 · Yexuan Lin, Sheng Chen, et al. · The Journal of Chemical Physics · 1
ChatMat: a multi-agent chemist for autonomous material prediction and exploration
2026 · Shuai Lv, Lei Peng, et al. · Digital Discovery · 1
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Spin-dependent excited-state calculations in plane wave linear-response time-dependent density functional theory: Implementation and benchmarking
2025 · Xinhui Cui, Lingyun Wan, et al. · APL Computational Physics · 1
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Precision spectroscopy and frequency stabilization using a compact dual-mode operation cavity-enhanced absorption spectrometer at 1550 nm
2025 · Wen-Tao Wang, Tian-Peng Hua, et al. · Optics & Laser Technology · 2
High-Throughput First-Principles Design of van der Waals Stabilized Two-Dimensional Metals in Hexagonal Boron Nitride Sandwich Heterostructures
2025 · Qian Zhang, Lizhou Yang, et al. · Nano Letters · 1
Influence of exchange–correlation functional choices on machine learning potential accuracy in the coupled PWDFT-DeePMD framework
2025 · Yufan Yao, Shuai Lv, et al. · Solid State Communications · 1
Structure of Organoboron Dyes and Multiphoton Absorption: Insights from Theory
2025 · Karan Ahmadzadeh, Natasza Trzęsowska, et al. · The Journal of Physical Chemistry Letters · 2
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Low-Rank Approximations for Accurate and Efficient Plane-Wave Second-Order Møller–Plesset Perturbation Theory
2025 · Zhaolong Luo, Xinming Qin, et al. · Journal of Chemical Theory and Computation · 2
Hamiltonian transformation for accurate and efficient band structure interpolation
2025 · Kai Wu, Yingzhou Li, et al. · npj Computational Materials
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Improved Correlation Optimized Virtual Orbital Algorithm for Plane-Wave Full Configuration Interaction Calculations
2025 · Mingyu Qiu, Zhenlin Zhang, et al. · Journal of Chemical Theory and Computation · 2
Rational Design of Zero-Dimensional Gold Cluster/Two-Dimensional TMD Heterostructures for Enhanced Photocatalytic and Optoelectronic Performance
2025 · Xiaoning Wang, Mei Xiang, et al. · Nano Letters · 8
Intrinsic Electric Fields Promote Delocalized Interlayer Excitons in Janus In2SSe Moiré Bilayers
2025 · Xinyong Meng, Wei Hu, et al. · The Journal of Physical Chemistry Letters · 1
PyHTStack2D: A Python package for high-throughput homo/hetero stacking of 2D materials
2025 · Qian Zhang, Jinlong Yang, et al. · Computer Physics Communications · 5
PWDFT-SW: Extending the Limit of Plane-Wave DFT Calculations to 16K Atoms on the New Sunway Supercomputer
2025 · Qingcai Jiang, Zhenwei Cao, et al. · IEEE Transactions on Parallel and Distributed Systems · 6
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Postselection shifts the transition frequency of helium in an atomic beam
2025 · Jin-Lu Wen, Jia-Dong Tang, et al. · Science Advances · 9
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PyPWDFT: A Lightweight Python Software for Single-Node 10K Atom Plane-Wave Density Functional Theory Calculations
2025 · Jun Gao, Lizhong Fu, et al. · Journal of Chemical Theory and Computation · 6
Projected Wave Function Extrapolation Scheme to Accelerate Plane-Wave Hybrid Functional-Based Born–Oppenheimer Molecular Dynamics Simulations
2025 · Shizhe Jiao, Lingyun Wan, et al. · The Journal of Physical Chemistry A · 4
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