88 citations · 121 across the 5 of their papers we have counts for
9 papers
Can second-order perturbation theory accurately predict electron density of open-shell molecules? The importance of self-consistency
Lan Nguyen Tran
Electron density distribution plays an essential role in predicting molecular properties. It is also a simple observable from which machine-learning models for molecular electronic…
Improving perturbation theory for open-shell molecules via self-consistency
Lan Nguyen Tran
We present an extension of our one-body Møller-Plesset second-order perturbation (OBMP2) method for open-shell systems. We derived the OBMP2 Hamiltonian through the canonical trans…
Improving excited state potential energy surfaces via optimal orbital shapes
Lan Nguyen Tran, Eric Neuscamman
We demonstrate that, rather than resorting to high-cost dynamic correlation methods, qualitative failures in excited-state potential energy surface predictions can often be remedie…
Direct comparison of many-body methods for realistic electronic Hamiltonians
Kiel T. Williams, Yuan Yao, Jia Li +22
A large collaboration carefully benchmarks 20 first principles many-body electronic structure methods on a test set of 7 transition metal atoms, and their ions and monoxides. Good…
Tunable cloaking of Mexican-hat confined states in bilayer silicene
Le Bin Ho, Lan Nguyen Tran
We present the ballistic quantum transport of a p-n-p bilayer silicene junction in the presence of spin-orbit coupling and electric field using a four-band model in combination wit…
Tracking excited states in wave function optimization using density matrices and variational principles
Lan Nguyen Tran, Jacqueline A. R. Shea, Eric Neuscamman
We present a method for finding individual excited states' energy stationary points in complete active space self-consistent field theory that is compatible with standard optimizat…