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A Diagrammatic Route to Multi-Reference GW for Strongly Correlated Molecules
Yuqi Wang, Wei-Hai Fang, Zhendong Li
The GW approximation is a cornerstone of many-body perturbation theory for computing single-particle excitations, yet it can fail qualitatively in strongly correlated systems where…
Spin-adapted neural network backflow for symmetry-preserving simulations of strongly correlated electrons
Yunzhi Li, Zibo Wu, Bohan Zhang +2
Strongly correlated molecules often contain dense manifolds of low-lying spin states, making total-spin symmetry essential for predictive electronic-structure theory. Neural-networ…
Classical computational simulation of the FeMo-cofactor model to chemical accuracy and its implications
Huanchen Zhai, Chenghan Li, Xing Zhang +3
We use classical computational methods to estimate the ground-state energy to chemical accuracy in a model of the FeMo-cofactor of nitrogenase which is widely studied as a target o…
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…
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…
A distributed multi-GPU ab initio density matrix renormalization group algorithm with applications to the P-cluster of nitrogenase
Chunyang Xiang, Weile Jia, Wei-Hai Fang +1
The presence of many degenerate orbitals makes polynuclear transition metal compounds such as iron-sulfur clusters in nitrogenase challenging for state-of-the-art quantum che…
Time-reversal symmetry adaptation in relativistic density matrix renormalization group algorithm
Zhendong Li
In the nonrelativistic Schrödinger equation, the total spin and spin projection are good quantum numbers. In contrast, spin symmetry is lost in the presence of spin-depende…
Expressibility of comb tensor network states (CTNS) for the P-cluster and the FeMo-cofactor of nitrogenase
Zhendong Li
Polynuclear transition metal complexes such as the P-cluster and the FeMo-cofactor of nitrogenase with eight transition metal centers represent a great challenge for current electr…
Structured eigenvalue problems in electronic structure methods from a unified perspective
Zhendong Li
In (relativistic) electronic structure methods, the quaternion matrix eigenvalue problem and the linear response (Bethe-Salpeter) eigenvalue problem for excitation energies are two…
Recent developments in the PySCF program package
Qiming Sun, Xing Zhang, Samragni Banerjee +46
PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the developmen…
Quantum computation of molecular response properties
Xiaoxia Cai, Wei-Hai Fang, Heng Fan +1
Accurately predicting response properties of molecules such as the dynamic polarizability and hyperpolarizability using quantum mechanics has been a long-standing challenge with wi…
Stochastic many-body perturbation theory for electron correlation energies
Zhendong Li
Treating electron correlation more accurately and efficiently is at the heart of the development of electronic structure methods. In the present work, we explore the use of stochas…
Stimulated X-ray Raman and Absorption Spectroscopy of Iron-Sulfur Dimers
Daeheum Cho, Jeremy R. Rouxel, Shaul Mukamel +2
Iron-sulfur complexes play an important role in biological processes such as metabolic electron transport. A detailed understanding of the mechanism of long range electron transfer…
Electronic landscape of the P-cluster of nitrogenase as revealed through many-electron quantum wavefunctions
Zhendong Li, Sheng Guo, Qiming Sun +1
The electronic structure of the nitrogenase metal cofactors is central to nitrogen fixation. However, the P-cluster and iron molybdenum cofactor, each containing eight irons, have…
A Perturbative Density Matrix Renormalization Group Algorithm for Large Active Spaces
Sheng Guo, Zhendong Li, Garnet Kin-Lic Chan
We describe a low cost alternative to the standard variational DMRG (density matrix renormalization group) algorithm that is analogous to the combination of selected configuration…
Time-step targeting time-dependent and dynamical density matrix renormalization group algorithms with ab initio Hamiltonians
Enrico Ronca, Zhendong Li, Carlos A. Jimenez-Hoyos +1
We study the dynamical density matrix renormalization group (DDMRG) and time-dependent density matrix renormalization group (td-DMRG) algorithms in the ab initio context, to comput…
Spin-projected matrix product states (SP-MPS): a versatile tool for strongly correlated systems
Zhendong Li, Garnet Kin-Lic Chan
We present a new wavefunction ansatz that combines the strengths of spin projection with the language of matrix product states (MPS) and matrix product operators (MPO) as used in t…
Classifications and canonical forms of tensor product expressions in the presence of permutation symmetries
Zhendong Li, Sihong Shao, Wenjian Liu
Complicated mathematical equations involving products of tensors with permutation symmetries, frequently encountered in fields such as general relativity and quantum chemistry (e.g…
Hilbert space renormalization for the many-electron problem
Zhendong Li, Garnet Kin-Lic Chan
Renormalization is a powerful concept in the many-body problem. Inspired by the highly successful density matrix renormalization group (DMRG) algorithm, and the quantum chemical gr…