4 citations · 4 across the 3 of their papers we have counts for
3 papers
cond-mat.mtrl-sci2024
Exploring the Coexistence of Spin States in [Fe-(tpy-ph)] Complexes on Au(111) using ab initio calculations
Naveen K. Dandu, Alex Taekyung Lee, Sergio Ulloa +3
In this work, we systematically study the electronic structure and stability of spin states of the [Fe-(tpy-ph)] molecule in both gas phase and on a Au(111) substrate us…
cond-mat.mtrl-sci2024
Systematic Improvement of Quantum Monte Carlo Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gap prediction
Hyeondeok Shin, Kevin Gasperich, Tomas Rojas +3
Accurate determination of electronic properties of correlated oxides remains a significant challenge for computational theory. Traditional Hubbard-corrected density functional theo…
cond-mat.str-el2023★ 4 cited
Delocalized polaron and Burstein-Moss shift induced by Li in -: DFT+DMFT study
Huu T. Do, Alex Taekyung Lee, Hyowon Park +1
We performed density functional theory (DFT)+ and dynamical mean field theory (DMFT) calculations with continuous time quantum Monte Carlo impurity solver to investigate the ele…