Skip to main content

Yang, Weitao

You are here

(919) 660-1562

weitao.yang@duke.edu

Courses

CHEM 393: Research Independent Study

CHEM 542: Quantum Mechanics

Weitao Yang

Prof. Yang, the Philip Handler Professor of Chemistry, is developing methods for quantum mechanical calculations of large systems and carrying out quantum mechanical simulations of biological systems and nanostructures. His group has developed the linear scaling methods for electronic structure calculations and more recently the QM/MM methods for simulations of chemical reactions in enzymes.

Research Areas

Publications

Combining localized orbital scaling correction and Bethe-Salpeter equation for accurate excitation energies. (04/2022)

LibSC: Library for Scaling Correction Methods in Density Functional Theory. (02/2022)

Multireference Density Functional Theory for Describing Ground and Excited States with Renormalized Singles. (01/2022)

Theoretical studies on triplet-state driven dissociation of formaldehyde by quasi-classical molecular dynamics simulation on machine-learning potential energy surface. (12/2021)

Mechanism of Reduction of an Aminyl Radical Intermediate in the Radical SAM GTP 3',8-Cyclase MoaA. (09/2021)

Exact Second-Order Corrections and Accurate Quasiparticle Energy Calculations in Density Functional Theory. (08/2021)

Renormalized Singles Green's Function in the T-Matrix Approximation for Accurate Quasiparticle Energy Calculation. (07/2021)

Describing polymer polarizability with localized orbital scaling correction in density functional theory. (02/2021)

Self-Consistent Calculation of the Localized Orbital Scaling Correction for Correct Electron Densities and Energy-Level Alignments in Density Functional Theory. (12/2020)

Introductory lecture: when the density of the noninteracting reference system is not the density of the physical system in density functional theory. (12/2020)

Mailing Address

Nicholas Institute for Energy, Environment & Sustainability
Box 90467
Durham, NC 27708

Street / Delivery Address

Nicholas Institute for Energy, Environment & Sustainability
140 Science Drive
Gross Hall, Suite 101
Durham, NC 27708