250 citations · 812 across the 29 of their papers we have counts for
30 papers
High-performance parallel implementation of high-order coupled-cluster theories
Yu Jin, Christopher Hillenbrand, Timothy C. Berkelbach +1
High-order coupled-cluster theories with iterative triples (CCSDT), perturbative quadruples [CCSDT(Q)], and iterative quadruples (CCSDTQ) provide benchmark-quality correlation ener…
Reaching the thermodynamic limit of periodic CCSD cohesive energies and band gaps
Shuhang Li, Huanchen Zhai, Francesco A. Evangelista +1
The high computational cost of periodic coupled-cluster theory has limited the density of Brillouin zone sampling, yielding finite-size errors that need to be removed by extrapolat…
Can phaseless auxiliary-field quantum Monte Carlo with broken symmetry trials describe iron-sulfur clusters?
Eirik F. Kjønstad, Huanchen Zhai, James Shee +2
Phaseless auxiliary-field quantum Monte Carlo (AFQMC) has in several cases been found to perform well on strongly correlated systems. Here, we benchmark the method for three iron-s…
Coupled-Cluster Imaginary-Time Evolution and the Coupled-Cluster Energy Variance
Yuhang Ai, Huanchen Zhai, Garnet Kin-Lic Chan
We discuss a coupled-cluster formalism for carrying out imaginary-time evolution from an arbitrary reference, and study the properties of the resulting evolution trajectories. The…
The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project
Qiming Sun, Matthew R Hermes, Xiaojie Wu +100
Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum…
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…
Quantum Many-Body Linear Algebra, Hamiltonian Moments, and a Coupled Cluster Inspired Framework
Yuhang Ai, Huanchen Zhai, Johannes Tölle +1
We propose a general strategy to develop quantum many-body approximations of primitives in linear algebra algorithms. As a practical example, we introduce a coupled-cluster inspire…
Driven similarity renormalization group with a large active space: Applications to oligoacenes, zeaxanthin, and chromium dimer
Chenyang Li, Xiaoxue Wang, Huanchen Zhai +1
We present a new implementation of the driven similarity renormalization group (DSRG) based on a density matrix renormalization group (DMRG) reference. The explicit build of high-o…
Towards Excitations and Dynamical Quantities in Correlated Lattices with Density Matrix Embedding Theory
Shuoxue Li, Chenghan Li, Huanchen Zhai +1
Density matrix embedding theory (DMET) provides a framework to describe ground-state expectation values in strongly correlated systems, but its extension to dynamical quantities is…
Accurate Simulation of the Hubbard Model with Finite Fermionic Projected Entangled Pair States
Wen-Yuan Liu, Huanchen Zhai, Ruojing Peng +2
We demonstrate the use of finite-size fermionic projected entangled pair states, in conjunction with variational Monte Carlo, to perform accurate simulations of the ground-state of…
Fermionic tensor network contraction for arbitrary geometries
Yang Gao, Huanchen Zhai, Johnnie Gray +5
We describe our implementation of fermionic tensor network contraction on arbitrary lattices within both a globally ordered and locally ordered formalism. We provide a pedagogical…
Benchmarking the Exponential Ansatz for the Holstein model
Junjie Yang, Zhi-Hao Cui, Ankit Mahajan +3
Polarons are quasiparticles formed as a result of lattice distortions induced by charge carriers. The single-electron Holstein model captures the fundamentals of single polaron phy…
Towards an exact electronic quantum many-body treatment of Kondo correlation in magnetic impurities
Tianyu Zhu, Linqing Peng, Huanchen Zhai +3
The Kondo effect is a prototypical quantum phenomenon arising from the interaction between localized electrons in a magnetic impurity and itinerant electrons in a metallic host. Al…
Fast emulation of fermionic circuits with matrix product states
Justin Provazza, Klaas Gunst, Huanchen Zhai +4
We describe a matrix product state (MPS) extension for the Fermionic Quantum Emulator (FQE) software library. We discuss the theory behind symmetry adapted matrix product states fo…
Block2: a comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond
Huanchen Zhai, Henrik R. Larsson, Seunghoon Lee +10
Block2 is an open source framework to implement and perform density matrix renormalization group and matrix product state algorithms. Out-of-the-box it supports the eigenstate, tim…
Ab initio quantum many-body description of superconducting trends in the cuprates
Zhi-Hao Cui, Junjie Yang, Johannes Tölle +9
Using a systematic ab initio quantum many-body approach that goes beyond low-energy models, we directly compute the superconducting pairing order and estimate the pairing gap of se…
An ab initio correction vector restricted active space approach to the L-edge XAS and 2p3d RIXS spectra of transition metal clusters
Seunghoon Lee, Huanchen Zhai, Garnet Kin-Lic Chan
We describe an ab initio approach to simulate L-edge X-ray absorption (XAS) and 2p3d resonant inelastic X-ray scattering (RIXS) spectroscopies. We model the strongly correlated ele…
Multireference protonation energetics of a dimeric model of nitrogenase iron-sulfur clusters
Huanchen Zhai, Seunghoon Lee, Zhi-Hao Cui +3
Characterizing the electronic structure of the iron--sulfur clusters in nitrogenase is necessary to understand their role in the nitrogen fixation process. One challenging task is…
Hierarchical Clifford transformations to reduce entanglement in quantum chemistry wavefunctions
Ryan V. Mishmash, Tanvi P. Gujarati, Mario Motta +3
The performance of computational methods for many-body physics and chemistry is strongly dependent on the choice of basis used to cast the problem; hence, the search for better bas…
Interacting models for twisted bilayer graphene: a quantum chemistry approach
Fabian M. Faulstich, Kevin D. Stubbs, Qinyi Zhu +7
The nature of correlated states in twisted bilayer graphene (TBG) at the magic angle has received intense attention in recent years. We present a numerical study of an interacting…
Density Matrix Renormalization Group for Transcorrelated Hamiltonians: Ground and Excited States in \emph{ab initio} Systems
Ke Liao, Huanchen Zhai, Evelin Martine Christlmaier +4
We present the theory of a density matrix renormalization group (DMRG) algorithm which can solve for both the ground and excited states of non-Hermitian transcorrelated Hamiltonian…
Is there evidence for exponential quantum advantage in quantum chemistry?
Seunghoon Lee, Joonho Lee, Huanchen Zhai +15
The idea to use quantum mechanical devices to simulate other quantum systems is commonly ascribed to Feynman. Since the original suggestion, concrete proposals have appeared for si…
A comparison between the one- and two-step spin-orbit coupling approaches based on the ab initio Density Matrix Renormalization Group
Huanchen Zhai, Garnet Kin-Lic Chan
The efficient and reliable treatment of both spin-orbit coupling (SOC) and electron correlation is essential for understanding f-element chemistry. We analyze two approaches to the…
The chromium dimer: closing a chapter of quantum chemistry
Henrik R. Larsson, Huanchen Zhai, C. J. Umrigar +1
The complex electronic structure and unusual potential energy curve of the chromium dimer have fascinated scientists for decades, with agreement between theory and experiment so fa…