# Weitao Yang

## Philip Handler Professor of Chemistry and Professor of Physics

## Details

** Extension of many-body theory and approximate density functionals to fractional charges and fractional spins
**

J. Chem. Phys
(2013)

** Benchmark tests and spin adaptation for the particle-particle random phase approximation
**

J. Chem. Phys
(2013)

** Dynamical second-order bethe-salpeter equation kernel: A method for electronic excitation beyond the adiabatic approximation
**

J. Chem Phys
(2013)

** Exchange-correlation energy from pairing matrix uctuation and the particle-particle random-phase approximation
**

Phys Rev A
(2013)

** A nonempirical scaling correction approach for density functional methods involving substantial amount of hartree-fock exchange
**

J. Chem. Phys
(2013)

** Pseudobond parameters for qm/mm studies involving nucleosides, nucleotides, and their analogs.
**

J. Chem. Phys
(2013)

** Pushing the boundaries of intrinsically stable radicals: Inverse design using the thiadiazinyl radical as a template
**

J. Org. Chem
(2013)

** Contributions of pauli repulsions to the energetics and physical properties computed in qm/mm methods
**

J. Comp. Chem
(2013)

** Equivalence of particle-particle random phase approximation correlation energy and ladder-coupled-cluster doubles
**

J. Chem Phys
(2013)

** Eective preconditioning for ab initio ground state energy minimization with non-orthogonal localized molecular orbitals
**

Physical Chemistry Chemical Physics
(2013)

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**Education:**

BS - Peking University, Beijing China

** Comparison of reaction barriers in energy and free energy for enzyme catalysis
**

In Multi-scale Quantum Models for Biocatalysis edited by D. York and T.-S. Lee. ; pp. 57-78. : London: Springer-Verlag.

** Density-functional theory
**

In Computational Medicinal Chemistry and Drug Discovery edited by Wilfried Langenaeker. 2003; : .

** Ab initio qm/mm and free energy calculations of enzyme reactions
**

In Computational Methods for Macromolecules-Challenges and Applications edited by T. Schlick and H.H. Gan. 2002; pp. 332=354. : Springer, New York.

** Parameterization of cosmo solvent model for self-consistent charge density-functional based tight-binding calculations
**

In Reviews in Modern Quantum Chemistry: A Celebration Of The Contributions of R.G. PARR edited by K.D. Sen. 2002; pp. 1606-1614. : World Scientific, Singapore.

** Linear scaling methods for electronic structure calculations
**

In Encyclopedia of Computational Chemistry edited by P.v.R. Schleyer. 1998; pp. 1496-1513. : John Wiley & Sons.

** Electronic structure of solid-state systems via the divide-and-conquer method
**

In Electronic Functional Theory of Molecules, Clusters, and Solids edited by D.E. Ellis. 1994; pp. 177-188. : Kluwer Academic Publishers, Dordrecht.

** Density-functional theory of large systems: a divide-and-conquer approach
**

In Condensed-Matter Theories edited by L. Blum and F.B. Malik. 1993; pp. 367-372. : Plenum Press, Berlin.

** Some remarks on scaling relations in density-functional theory
**

In Density Matrices and Density-Functionals edited by R. Erdahl and Jr. V. H. Smith. 1987; pp. 499-506. : D. Reidel Publishing Company, Dordrecht, Holland.

**2006**Chang Jiang Scholar Visiting Professor, Tsinghua University; Beijing

**2005**Recognized as a Highly Cited Researcher, Institute for Scientific Information

**2003**Fellow of American Associaton for the Advancement of Science

**2003**Fellow of American Physical Society

**2000**Invitation Fellowship, Japanese Society for Promotion of Science

**2000**Outstanding Overseas Chinese Scientist Award, Chinese National Science Foundation

**1999**The Lee-Yang-Parr Correlation Energy Functional

**1997**Annual Medal of the International Academy of Quantum Molecular Science

**1993**Sloan Research Fellow

**1984**The Award of Limited Service Assistantship, The Graduate School, University of North Carolina at Chapel Hill

**1983**Dobbins Fellow, University of North Carolina at Chapel Hill

**181**Three-Merit Student, Peking University