1.2k citations · 13.4k across the 132 of their papers we have counts for
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Electron paramagnetic resonance g-tensors from state interaction spin-orbit coupling density matrix renormalization group
Elvira R. Sayfutyarova, Garnet K. -L. Chan
We present a state interaction spin-orbit coupling method to calculate electron paramagnetic resonance (EPR) -tensors from density matrix renormalization group wavefunctions. We…
Lowering of the complexity of quantum chemistry methods by choice of representation
Narbe Mardirossian, James D. McClain, Garnet Kin-Lic Chan
The complexity of the standard hierarchy of quantum chemistry methods is not invariant to the choice of representation. This work explores how the scaling of common quantum chemist…
Gaussian and plane-wave mixed density fitting for periodic systems
Qiming Sun, Timothy C. Berkelbach, James D. McClain +1
We introduce a mixed density fitting scheme that uses both a Gaussian and a plane-wave fitting basis to accurately evaluate electron repulsion integrals in crystalline systems. We…
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…
The Python-based Simulations of Chemistry Framework (PySCF)
Qiming Sun, Timothy C. Berkelbach, Nick S. Blunt +9
PySCF is a general-purpose electronic structure platform designed from the ground up to emphasize code simplicity, both to aid new method development, as well as for flexibility in…
Time-dependent N-electron valence perturbation theory with matrix product state reference wavefunctions for large active spaces and basis sets: Applications to the chromium dimer and all-trans polyenes
Alexander Sokolov, Sheng Guo, Enrico Ronca +1
In earlier work [J. Chem. Phys. 144, 064102 (2016)], we introduced a time-dependent formulation of the second-order N-electron valence perturbation theory (t-NEVPT2) which (i) had…
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…
Quantum embedding theories
Qiming Sun, Garnet Kin-Lic Chan
In complex systems, it is often the case that the region of interest forms only one part of a much larger system. The idea of joining two different quantum simulations - a high lev…
Automated construction of molecular active spaces from atomic valence orbitals
Elvira R. Sayfutyarova, Qiming Sun, Garnet K. -L. Chan +1
We introduce the atomic valence active space (AVAS), a simple and well-defined automated technique for constructing active orbital spaces for use in multi-configuration and multire…