most citedRigorous ab initio quantum embedding for quantum chemistry using Green's function theory: screened interaction, non-local self-energy relaxation, orbital basis, and chemical accuracy

54 citations · 54 across the 3 of their papers we have counts for

collaborators

3 papers

physics.chem-ph2023

Reaching high accuracy for energetic properties at second-order perturbation cost by merging self-consistency and spin-opposite scaling

Nhan Tri Tran, Hoang Thanh Nguyen, Lan Nguyen Tran

Quantum chemical methods dealing with challenging systems while retaining low computational costs have attracted attention. In particular, many efforts have been devoted to develop…

physics.chem-ph2023

Exploring Ligand-to-Metal Charge-transfer States in the Photo-Ferrioxalate System using Excited-State Specific Optimization

Lan Nguyen Tran, Eric Neuscamman

The photo-ferrioxalate system (PFS), [Fe(III)(CO)], more than an exact chemical actinometer, has been extensively applied in wastewater and environment treatment. De…

physics.chem-ph2016★ 54 cited

Rigorous ab initio quantum embedding for quantum chemistry using Green's function theory: screened interaction, non-local self-energy relaxation, orbital basis, and chemical accuracy

Tran Nguyen Lan, Alexei A. Kananenka, Dominika Zgid

We present a detailed discussion of self-energy embedding theory (SEET) which is a quantum embedding scheme allowing us to describe a chosen subsystem very accurately while keeping…