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papers

Publications (14)

cond-mat.mtrl-sci2017

Gaussian-based coupled-cluster theory for the ground state and band structure of solids

James McClain, Qiming Sun, Garnet Kin-Lic Chan +1

physics.comp-ph2017

Towards the solution of the many-electron problem in real materials: equation of state of the hydrogen chain with state-of-the-art many-body methods

Mario Motta, David M. Ceperley, Garnet Kin-Lic Chan +18

physics.chem-ph2017

Co-iterative augmented Hessian method for orbital optimization

Qiming Sun

physics.chem-ph2017

Quantum embedding theories

Qiming Sun, Garnet Kin-Lic Chan

cs.LG2019

Alchemy: A Quantum Chemistry Dataset for Benchmarking AI Models

Guangyong Chen, Pengfei Chen, Chang-Yu Hsieh +9

physics.chem-ph2017

Automated construction of molecular active spaces from atomic valence orbitals

Elvira R. Sayfutyarova, Qiming Sun, Garnet K. -L. Chan +1

physics.chem-ph2015

Stochastic multi-configurational self-consistent field theory

Robert E. Thomas, Qiming Sun, Ali Alavi +1

physics.chem-ph2014

Libcint: An efficient general integral library for Gaussian basis functions

Qiming Sun

physics.chem-ph2017

Gaussian and plane-wave mixed density fitting for periodic systems

Qiming Sun, Timothy C. Berkelbach, James D. McClain +1

quant-ph2019

OpenFermion: The Electronic Structure Package for Quantum Computers

Jarrod R. McClean, Kevin J. Sung, Ian D. Kivlichan +32

physics.chem-ph2017

A general second order complete active space self-consistent-field solver for large-scale systems

Qiming Sun, Jun Yang, Garnet Kin-Lic Chan

physics.chem-ph2016

N-electron valence state perturbation theory based on a density matrix renormalization group reference function, with applications to the chromium dimer and poly-p-phenylene vinylene oligomer

Sheng Guo, Mark A. Watson, Weifeng Hu +2

physics.chem-ph2017

The Python-based Simulations of Chemistry Framework (PySCF)

Qiming Sun, Timothy C. Berkelbach, Nick S. Blunt +9

physics.chem-ph2016

Publications (14)

Gaussian-based coupled-cluster theory for the ground state and band structure of solids

Towards the solution of the many-electron problem in real materials: equation of state of the hydrogen chain with state-of-the-art many-body methods

Co-iterative augmented Hessian method for orbital optimization

Quantum embedding theories

Alchemy: A Quantum Chemistry Dataset for Benchmarking AI Models

Automated construction of molecular active spaces from atomic valence orbitals

Stochastic multi-configurational self-consistent field theory

Libcint: An efficient general integral library for Gaussian basis functions

Gaussian and plane-wave mixed density fitting for periodic systems

OpenFermion: The Electronic Structure Package for Quantum Computers

A general second order complete active space self-consistent-field solver for large-scale systems

N-electron valence state perturbation theory based on a density matrix renormalization group reference function, with applications to the chromium dimer and poly-p-phenylene vinylene oligomer

The Python-based Simulations of Chemistry Framework (PySCF)

A practical guide to density matrix embedding theory in quantum chemistry