Overview
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.
Current Duke Appointments & Affiliations
Philip Handler Distinguished Professor of Chemistry
·
2003 - Present
Chemistry,
Trinity College of Arts & Sciences
Professor of Chemistry
·
1999 - Present
Chemistry,
Trinity College of Arts & Sciences
Professor of Physics
·
2024 - Present
Physics,
Trinity College of Arts & Sciences
Recent Scholarly Works
Eliminating delocalization error through localized orbital scaling correction with orbital relaxation from linear response.
Journal article The Journal of chemical physics · June 2026 Despite the great success that Kohn-Sham density functional theory (KS-DFT) has achieved, the delocalization error remains a major challenge for commonly used density functional approximations, resulting in systematic errors in ionization energies, electro ... Full text CiteVelocity gauge for oscillator strength in ΔSCF theory.
Journal article The Journal of chemical physics · June 2026 Delta self-consistent-field (ΔSCF) theory is widely used for electronic excitation energy calculations. However, calculating the corresponding oscillator strengths is challenging. The corresponding many-electron wavefunctions are not directly accessible. B ... Full text CiteFractional charge density functional theory elucidates electro-inductive and electric field effects at electrochemical interfaces.
Journal article Proceedings of the National Academy of Sciences of the United States of America · June 2026 The application of external voltages to self-assembled monolayers formed on electrodes allows for dynamic tuning of the properties of the constituent molecules. The electrode and the applied voltage give rise to two main effects on the molecules, the elect ... Full text CiteRecent Grants
Computational Biology and Bioinformatics Training Grant
Inst. Training Prgm or CMEMentor · Awarded by National Institutes of Health · 2026 - 2031Computer Simulations of Enzymes
ResearchPrincipal Investigator · Awarded by National Institute of General Medical Sciences · 2025 - 2030Simulating Chemical Reactions in Etching Process
ResearchPrincipal Investigator · Awarded by Lam Research Corporation · 2023 - 2026View All Grants
Education
University of North Carolina, Chapel Hill ·
1986
Ph.D.
Peking University (China) ·
1982
B.S.