58 citations · 442 across the 35 of their papers we have counts for
35 papers
Windowed Fourier Propagator: A Frequency-Local Neural Operator for Wave Equations in Inhomogeneous Media
Yiyang Cai, Zixuan Qiu, Yunlu Shu +4
Wave equations are fundamental to describing a vast array of physical phenomena, yet their simulation in inhomogeneous media poses a computational challenge due to the highly oscil…
Coordinate Descent Full Configuration Interaction for Excited States
Zhe Wang, Zhiyuan Zhang, Jianfeng Lu +1
An efficient excited state method, named xCDFCI, in the configuration interaction framework, is proposed. xCDFCI extends the unconstrained nonconvex optimization problem in coordin…
Weighted Trace-Penalty Minimization for Full Configuration Interaction
Weiguo Gao, Yingzhou Li, Hanxiang Shen
A novel unconstrained optimization model named weighted trace-penalty minimization (WTPM) is proposed to address the extreme eigenvalue problem arising from the Full Configuration…
ButterflyNet2D: Bridging Classical Methods and Neural Network Methods in Image Processing
Gengzhi Yang, Yingzhou Li
Both classical Fourier transform-based methods and neural network methods are widely used in image processing tasks. The former has better interpretability, whereas the latter ofte…
Hamiltonian transformation for accurate and efficient band structure interpolation
Kai Wu, Yingzhou Li, Wentiao Wu +3
Electronic band structure is a cornerstone of condensed matter physics and materials science. Conventional methods like Wannier interpolation (WI), which are commonly used to inter…
Analysis of Error Propagation in Quantum Computers
Ziang Yu, Yingzhou Li
Most quantum gate errors can be characterized by two error models, namely the probabilistic error model and the Kraus error model. We proved that for a quantum circuit with either…
Improving the Accuracy of Variational Quantum Eigensolvers With Fewer Qubits Using Orbital Optimization
Joel Bierman, Yingzhou Li, Jianfeng Lu
Near-term quantum computers will be limited in the number of qubits on which they can process information as well as the depth of the circuits that they can coherently carry out. T…
SpecNet2: Orthogonalization-free spectral embedding by neural networks
Ziyu Chen, Yingzhou Li, Xiuyuan Cheng
Spectral methods which represent data points by eigenvectors of kernel matrices or graph Laplacian matrices have been a primary tool in unsupervised data analysis. In many applicat…
KSSOLV 2.0: An efficient MATLAB toolbox for solving the Kohn-Sham equations with plane-wave basis set
Shizhe Jiao, Zhenlin Zhang, Kai Wu +12
KSSOLV (Kohn-Sham Solver) is a MATLAB toolbox for performing Kohn-Sham density functional theory (DFT) calculations with a plane-wave basis set. KSSOLV 2.0 preserves the design fea…
Quantum Orbital Minimization Method for Excited States Calculation on Quantum Computer
Joel Bierman, Yingzhou Li, Jianfeng Lu
We propose a quantum-classical hybrid variational algorithm, the quantum orbital minimization method (qOMM), for obtaining the ground state and low-lying excited states of a Hermit…
Global Convergence of Triangularized Orthogonalization-free Method
Weiguo Gao, Yingzhou Li, Bichen Lu
This paper proves the global convergence of a triangularized orthogonalization-free method (TriOFM). TriOFM, in general, applies a triangularization idea to the gradient of an obje…
On the global convergence of randomized coordinate gradient descent for non-convex optimization
Ziang Chen, Yingzhou Li, Jianfeng Lu
In this work, we analyze the global convergence property of coordinate gradient descent with random choice of coordinates and stepsizes for non-convex optimization problems. Under…
Distributed-memory -matrix Algebra I: Data Distribution and Matrix-vector Multiplication
Yingzhou Li, Jack Poulson, Lexing Ying
We introduce a data distribution scheme for -matrices and a distributed-memory algorithm for -matrix-vector multiplication. Our data distribution scheme a…
The CECAM Electronic Structure Library and the modular software development paradigm
Micael J. T. Oliveira, Nick Papior, Yann Pouillon +34
First-principles electronic structure calculations are very widely used thanks to the many successful software packages available. Their traditional coding paradigm is monolithic,…
Triangularized Orthogonalization-free Method for Solving Extreme Eigenvalue Problems
Weiguo Gao, Yingzhou Li, Bichen Lu
A novel orthogonalization-free method together with two specific algorithms are proposed to solve extreme eigenvalue problems. On top of gradient-based algorithms, the proposed alg…
Optimal Orbital Selection for Full Configuration Interaction (OptOrbFCI): Pursuing the Basis Set Limit under a Budget
Yingzhou Li, Jianfeng Lu
Full configuration interaction (FCI) solvers are limited to small basis sets due to their expensive computational costs. An optimal orbital selection for FCI (OptOrbFCI) is propose…
ELSI -- An Open Infrastructure for Electronic Structure Solvers
Victor Wen-zhe Yu, Carmen Campos, William Dawson +16
Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal bas…
Butterfly-Net2: Simplified Butterfly-Net and Fourier Transform Initialization
Zhongshu Xu, Yingzhou Li, Xiuyuan Cheng
Structured CNN designed using the prior information of problems potentially improves efficiency over conventional CNNs in various tasks in solving PDEs and inverse problems in sign…
Universal approximation of symmetric and anti-symmetric functions
Jiequn Han, Yingzhou Li, Lin Lin +3
We consider universal approximations of symmetric and anti-symmetric functions, which are important for applications in quantum physics, as well as other scientific and engineering…
Mask Embedding in conditional GAN for Guided Synthesis of High Resolution Images
Yinhao Ren, Zhe Zhu, Yingzhou Li +1
Recent advancements in conditional Generative Adversarial Networks (cGANs) have shown promises in label guided image synthesis. Semantic masks, such as sketches and label maps, are…
Tensor Ring Decomposition: Optimization Landscape and One-loop Convergence of Alternating Least Squares
Ziang Chen, Yingzhou Li, Jianfeng Lu
In this work, we study the tensor ring decomposition and its associated numerical algorithms. We establish a sharp transition of algorithmic difficulty of the optimization problem…
Variational training of neural network approximations of solution maps for physical models
Yingzhou Li, Jianfeng Lu, Anqi Mao
A novel solve-training framework is proposed to train neural network in representing low dimensional solution maps of physical models. Solve-training framework uses the neural netw…
Coordinate descent full configuration interaction
Zhe Wang, Yingzhou Li, Jianfeng Lu
We develop an efficient algorithm, coordinate descent FCI (CDFCI), for the electronic structure ground state calculation in the configuration interaction framework. CDFCI solves an…
Coordinate-wise descent methods for leading eigenvalue problem
Yingzhou Li, Jianfeng Lu, Zhe Wang
Leading eigenvalue problems for large scale matrices arise in many applications. Coordinate-wise descent methods are considered in this work for such problems based on a reformulat…