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PySCF: the Python‐based simulations of chemistry framework

Wiley interdisciplinary reviews. Computational molecular science, 2018-01, Vol.8 (1), p.e1340-n/a

2018

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Quantum Algorithms for Quantum Chemistry and Quantum Materials Science

Chemical reviews, 2020-11, Vol.120 (22), p.12685-12717

2020

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The density matrix renormalization group in quantum chemistry

Annual review of physical chemistry, 2011-01, Vol.62 (1), p.465-481

2011

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Low communication high performance ab initio density matrix renormalization group algorithms

The Journal of chemical physics, 2021-06, Vol.154 (22), p.224116-224116

2021

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Spin-adapted density matrix renormalization group algorithms for quantum chemistry

The Journal of chemical physics, 2012-03, Vol.136 (12), p.124121-124121-17

2012

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Electronic landscape of the P-cluster of nitrogenase as revealed through many-electron quantum wavefunction simulations

Nature chemistry, 2019-11, Vol.11 (11), p.1026

2019

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Exact parameterization of fermionic wave functions via unitary coupled cluster theory

The Journal of chemical physics, 2019-12, Vol.151 (24), p.244112-244112

2019

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Efficient tree tensor network states (TTNS) for quantum chemistry: generalizations of the density matrix renormalization group algorithm

The Journal of chemical physics, 2013-04, Vol.138 (13), p.134113-134113

2013

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Determining eigenstates and thermal states on a quantum computer using quantum imaginary time evolution

Nature physics, 2020-02, Vol.16 (2), p.205-210

2020

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Low-energy spectrum of iron-sulfur clusters directly from many-particle quantum mechanics

Nature chemistry, 2014-10, Vol.6 (10), p.927

2014

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Low-Depth Quantum Simulation of Materials

Physical review. X, 2018-03, Vol.8 (1), p.011044, Article 011044

2018

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Gaussian-Based Coupled-Cluster Theory for the Ground-State and Band Structure of Solids

Journal of chemical theory and computation, 2017-03, Vol.13 (3), p.1209-1218

2017

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Matrix product operators, matrix product states, and ab initio density matrix renormalization group algorithms

The Journal of chemical physics, 2016-07, Vol.145 (1), p.014102-014102

2016

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Exact relationships between the GW approximation and equation-of-motion coupled-cluster theories through the quasi-boson formalism

The Journal of chemical physics, 2023-03, Vol.158 (12), p.124123-124123

2023

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Stripe order in the underdoped region of the two-dimensional Hubbard model

Science (American Association for the Advancement of Science), 2017-12, Vol.358 (6367), p.1155-1160

2017

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Dynamical mean-field theory from a quantum chemical perspective

The Journal of chemical physics, 2011-03, Vol.134 (9), p.094115-094115-14

2011

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The electronic complexity of the ground-state of the FeMo cofactor of nitrogenase as relevant to quantum simulations

The Journal of chemical physics, 2019-01, Vol.150 (2), p.024302-024302

2019

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Automated Construction of Molecular Active Spaces from Atomic Valence Orbitals

Journal of chemical theory and computation, 2017-09, Vol.13 (9), p.4063-4078

2017

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Efficient Ab Initio Auxiliary-Field Quantum Monte Carlo Calculations in Gaussian Bases via Low-Rank Tensor Decomposition

Journal of chemical theory and computation, 2019-06, Vol.15 (6), p.3510-3521

2019

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A time-dependent formulation of multi-reference perturbation theory

The Journal of chemical physics, 2016-02, Vol.144 (6), p.064102-064102

2016

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The ab-initio density matrix renormalization group in practice

The Journal of chemical physics, 2015-01, Vol.142 (3), p.034102-034102

2015

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Accelerating convergence in iterative solution for large-scale complete active space self-consistent-field calculations

International journal of quantum chemistry, 2009, Vol.109 (10), p.2178-2190

2009

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Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy

Science (American Association for the Advancement of Science), 2014-08, Vol.345 (6197), p.640-643

2014

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Variational Power of Quantum Circuit Tensor Networks

Physical review. X, 2022-03, Vol.12 (1), p.011047, Article 011047

2022

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Multi-site reaction dynamics through multi-fragment density matrix embedding

The Journal of chemical physics, 2023-04, Vol.158 (13), p.134105-134105

2023

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PySCF: the Python‐based simulations of chemistry framework

Quantum Algorithms for Quantum Chemistry and Quantum Materials Science

The density matrix renormalization group in quantum chemistry

Low communication high performance ab initio density matrix renormalization group algorithms

Spin-adapted density matrix renormalization group algorithms for quantum chemistry

Electronic landscape of the P-cluster of nitrogenase as revealed through many-electron quantum wavefunction simulations

Exact parameterization of fermionic wave functions via unitary coupled cluster theory

Efficient tree tensor network states (TTNS) for quantum chemistry: generalizations of the density matrix renormalization group algorithm

Determining eigenstates and thermal states on a quantum computer using quantum imaginary time evolution

Low-energy spectrum of iron-sulfur clusters directly from many-particle quantum mechanics

Low-Depth Quantum Simulation of Materials

Gaussian-Based Coupled-Cluster Theory for the Ground-State and Band Structure of Solids

Matrix product operators, matrix product states, and ab initio density matrix renormalization group algorithms

Exact relationships between the GW approximation and equation-of-motion coupled-cluster theories through the quasi-boson formalism

Stripe order in the underdoped region of the two-dimensional Hubbard model

Dynamical mean-field theory from a quantum chemical perspective

The electronic complexity of the ground-state of the FeMo cofactor of nitrogenase as relevant to quantum simulations

Automated Construction of Molecular Active Spaces from Atomic Valence Orbitals

Efficient Ab Initio Auxiliary-Field Quantum Monte Carlo Calculations in Gaussian Bases via Low-Rank Tensor Decomposition

A time-dependent formulation of multi-reference perturbation theory

The ab-initio density matrix renormalization group in practice

Accelerating convergence in iterative solution for large-scale complete active space self-consistent-field calculations

Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy

Variational Power of Quantum Circuit Tensor Networks

Multi-site reaction dynamics through multi-fragment density matrix embedding

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