5 papers
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…
Multireference equation-of-motion driven similarity renormalization group for X-ray photoelectron spectra
Shuhang Li, Zijun Zhao, Francesco A. Evangelista
We formulate and implement the core-valence separated multireference equation-of-motion driven similarity renormalization group method (CVS-IP-EOM-DSRG) for simulating X-ray photoe…
Multireference equation-of-motion driven similarity renormalization group: theoretical foundations and applications to ionized states
Zijun Zhao, Shuhang Li, Francesco A. Evangelista
We present a formulation and implementation of an equation-of-motion (EOM) extension of the multireference driven similarity renormalization group (MR-DSRG) formalism for ionizatio…
Equation-of-motion internally contracted multireference unitary coupled-cluster theory
Shuhang Li, Zijun Zhao, Francesco A. Evangelista
The accurate computation of excited states remains a challenge in electronic structure theory, especially for systems with a ground state that requires a multireference treatment.…
Forte: A Suite of Advanced Multireference Quantum Chemistry Methods
Francesco A. Evangelista, Chenyang Li, Prakash Verma +14
Forte is an open-source library specialized in multireference electronic structure theories for molecular systems and the rapid prototyping of new methods. This paper gives an over…