Publications (31)
The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package
Honghui Shang, Lei Xu, Baodong Wu +3
This work presents a dynamic parallel distribution scheme for the Hartree-Fock exchange~(HFX) calculations based on the real-space NAO2GTO framework. The most time-consuming electr…
Localized resolution of identity approach to the analytical gradients of random-phase approximation ground-state energy: algorithm and benchmarks
Muhammad N. Tahir, Tong Zhu, Honghui Shang +3
We develop and implement a formalism which enables calculating the analytical gradients of particle-hole random-phase approximation (RPA) ground-state energy with respect to the at…
QChemistry: A quantum computation platform for quantum chemistry
Yi Fan, Jie Liu, Xiongzhi Zeng +4
Quantum computer provides new opportunities for quantum chemistry. In this article, we present a versatile, extensible, and efficient software package, named QChemistry, for de…
Large-Scale Simulation of Quantum Computational Chemistry on a New Sunway Supercomputer
Honghui Shang, Li Shen, Yi Fan +11
Quantum computational chemistry (QCC) is the use of quantum computers to solve problems in computational quantum chemistry. We develop a high performance variational quantum eigens…
Implementation of the hybrid exchange-correlation functionals in the SIESTA code
Yann Pouillon, Bill Clintone Oyomo, James Sifuna +6
We present an efficient and accurate implementation of hybrid exchange-correlation (XC) functionals in the SIESTA code, enabling large-scale simulations based on Hartree-Fock-type…
SwarmThinkers: Learning Physically Consistent Atomic KMC Transitions at Scale
Qi Li, Kun Li, Haozhi Han +6
Can a scientific simulation system be physically consistent, interpretable by design, and scalable across regimes--all at once? Despite decades of progress, this trifecta remains e…
TensorMD: Scalable Tensor-Diagram based Machine Learning Interatomic Potential on Heterogeneous Many-Core Processors
Xin Chen, Yucheng Ouyang, Zhenchuan Chen +7
Molecular dynamics simulations have emerged as a potent tool for investigating the physical properties and kinetic behaviors of materials at the atomic scale, particularly in extre…
Lattice Dynamics Calculations based on Density-functional Perturbation Theory in Real Space
Honghui Shang, Christian Carbogno, Patrick Rinke +1
A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The…
Advancing Nonadiabatic Molecular Dynamics Simulations for Solids: Achieving Supreme Accuracy and Efficiency with Machine Learning
Changwei Zhang, Yang Zhong, Zhi-Guo Tao +7
Non-adiabatic molecular dynamics (NAMD) simulations have become an indispensable tool for investigating excited-state dynamics in solids. In this work, we propose a general framewo…
NNQS-Transformer: an Efficient and Scalable Neural Network Quantum States Approach for Ab initio Quantum Chemistry
Yangjun Wu, Chu Guo, Yi Fan +2
Neural network quantum state (NNQS) has emerged as a promising candidate for quantum many-body problems, but its practical applications are often hindered by the high cost of sampl…
Divide-and-conquer variational quantum algorithms for large-scale electronic structure simulations
Huan Ma, Yi Fan, Jie Liu +3
Exploring the potential application of quantum computers in material design and drug discovery has attracted a lot of interest in the age of quantum computing. However, the quantum…
A real neural network state for quantum chemistry
Yangjun Wu, Xiansong Xu, Dario Poletti +3
The restricted Boltzmann machine (RBM) has been successfully applied to solve the many-electron Schrdinger equation. In this work we propose a single-layer fully c…
Analytical gradients of random-phase approximation plus corrections from renormalized single excitations
Muhammad N. Tahir, Honghui Shang, Xinguo Ren
The random-phase approximation (RPA) formulated within the adiabatic connection fluctuation-dissipation framework is a powerful approach to compute the ground-state energies and pr…
Rapidly Achieving Chemical Accuracy with Quantum Computing Enforced Language Model
Honghui Shang, Xiongzhi Zeng, Ming Gong +11
Finding accurate ground state energy of a many-body system has been a major challenge in quantum chemistry. The integration of classic and quantum computers has shed new light on r…
All-Electron, Real-Space Perturbation Theory for Homogeneous Electric Fields: Theory, Implementation, and Application within DFT
Honghui Shang, Nathaniel Raimbault, Patrick Rinke +3
Within density-functional theory, perturbation theory~(PT) is the state-of-the-art formalism for assessing the response to homogeneous electric fields and the associated material p…
Differentiable matrix product states for simulating variational quantum computational chemistry
Chu Guo, Yi Fan, Zhiqian Xu +1
Quantum Computing is believed to be the ultimate solution for quantum chemistry problems. Before the advent of large-scale, fully fault-tolerant quantum computers, the variational…
The static parallel distribution algorithms for hybrid density-functional calculations in HONPAS package
Xinming Qin, Honghui Shang, Lei Xu +4
Hybrid density-functional calculation is one of the most commonly adopted electronic structure theory used in computational chemistry and materials science because of its balance b…
Density-Functional Perturbation Theory with Numeric Atom-Centered Orbitals
Connor L. Box, Reinhard J. Maurer, Honghui Shang +4
This paper represents one contribution to a larger Roadmap article reviewing the current status of the FHI-aims code. In this contribution, the implementation of density-functional…
Towards practical and massively parallel quantum computing emulation for quantum chemistry
Honghui Shang, Yi Fan, Li Shen +5
Quantum computing is moving beyond its early stage and seeking for commercial applications in chemical and biomedical sciences. In the current noisy intermediate-scale quantum comp…
The Moving-Grid Effect in the Harmonic Vibrational Frequency Calculations with Numeric Atom-Centered Orbitals
Honghui Shang, Jinlong Yang
When using atom-centered integration grids, the portion of the grid that belongs to a certain atom also moves when this atom is displaced. In the paper, we investigate the moving-g…
Solving Schrödinger Equation with a Language Model
Honghui Shang, Chu Guo, Yangjun Wu +2
Accurately solving the Schrödinger equation for intricate systems remains a prominent challenge in physical sciences. A paradigm-shifting approach to address this challenge involv…
Electron-phonon coupling in d-electron solids: A temperature dependent study of rutile TiO2 by first-principles theory and two-photon photoemission
Honghui Shang, Adam Argondizzo, Shijing Tan +5
Rutile TiO2 is a paradigmatic transition metal oxide with applications in optics, electronics, photocatalysis, etc., that are subject to pervasive electron-phonon interaction. To u…
A Fully GPU-Accelerated Framework for High-Performance Configuration Interaction Selection with Neural Network Quantum States
Daran Sun, Bowen Kan, Haoquan Long +13
AI-driven methods have demonstrated considerable success in tackling the central challenge of accurately solving the Schrödinger equation for complex many-body systems. Among neur…
Transformer-Based Neural Networks Backflow for Strongly Correlated Electronic Structure
Huan Ma, Bowen Kan, Honghui Shang +1
Solving the electronic Schrödinger equation for strongly correlated systems remains one of the grand challenges in quantum chemistry. Here we demonstrate that Transformer architec…
Transformer refined quantum sampling for strongly correlated electronic structure
Xiongzhi Zeng, Ming Gong, Bowen Kan +18
Although quantum computing offers a promising solution for strongly correlated system simulation, existing algorithms face significant bottlenecks on current noisy intermediate-sca…
NNQS-AFQMC: Neural network quantum states enhanced fermionic quantum Monte Carlo
Zhi-Yu Xiao, Bowen Kan, Huan Ma +2
We introduce an efficient approach to implement neural network quantum states (NNQS) as trial wavefunctions in auxiliary-field quantum Monte Carlo (AFQMC). NNQS are a recently deve…
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
Efficient structural relaxation based on the random phase approximation: Applications to the water clusters
Muhammad N. Tahir, Honghui Shang, Jia Li +1
We report an improved implementation for evaluating the analytical gradients of the random phase approximation (RPA) electron-correlation energy based on atomic orbitals and the lo…
Efficient Parallel Linear Scaling Method to get the Response Density Matrix in All-Electron Real-Space Density-Functional Perturbation Theory
Honghui Shang, Wanzhen Liang, Yunquan Zhang +1
The real-space density-functional perturbation theory (DFPT) for the computations of the response properties with respect to the atomic displacement and homogeneous electric field…
The influence of high-energy local orbitals and electron-phonon interactions on the band gaps and optical spectra of hexagonal boron nitride
Tong Shen, Xiao-Wei Zhang, Honghui Shang +5
We report band diagram and optical absorption spectra of hexagonal boron nitride (-BN), focusing on unravelling how the completeness of basis set for calculat…
Clifford augmented density matrix renormalization group for \textit{ab initio} quantum chemistry
Lizhong Fu, Honghui Shang, Jinlong Yang +1
The recently proposed Clifford augmented density matrix renormalization group (CA-DMRG) method seamlessly integrates Clifford circuits with matrix product states, and takes advanta…