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Spin-adapted open-shell time-dependent density functional theory: towards a simple and accurate method for spin-flip-down excitations
Hewang Zhao, Zhendong Li
A major challenge in using spin-flip time-dependent density functional theory (SF-TD-DFT) for spin-flip-down excitations is the presence of spin contamination. While several improv…
Representational power of selected neural network quantum states in second quantization
Zhendong Li, Tong Zhao, Bohan Zhang
Neural network quantum states emerge as a promising tool for solving quantum many-body problems. However, its successes and limitations are still not well-understood in particular…
Hybrid tensor network and neural network quantum states for quantum chemistry
Zibo Wu, Bohan Zhang, Wei-Hai Fang +1
Neural network quantum states (NQS) have emerged as a powerful and flexible framework for addressing quantum many-body problems. While successful for model Hamiltonians, their appl…
Multi-set variational quantum dynamics algorithm for simulating nonadiabatic dynamics on quantum computers
Jingjing Li, Weitang Li, Xiaoxiao Xiao +4
Accelerating quantum dynamical simulations with quantum computing has received considerable attention but remains a significant challenge. In variational quantum algorithms for qua…
Quantum-assisted variational Monte Carlo
Longfei Chang, Zhendong Li, Wei-Hai Fang
Solving the ground state of quantum many-body systems remains a fundamental challenge in physics and chemistry. Recent advancements in quantum hardware have opened new avenues for…