# Weitao Yang

## Professor

## Faculty Network Member of Energy Initiative

## Details

** The tensor hypercontracted parametric reduced density matrix algorithm: Coupled-cluster accuracy with o(r(4)) scaling.
**

J. Chem. Phys
(2013)

** Wave function methods for fractional electrons
**

J. Chem. Phys
(2013)

** Stochastic voyages into uncharted chemical space produce a representative library of all possible drug-like compounds
**

J. Am. Chem. Soc.
(2013)

** Concerted proton transfer mechanism of clostridium thermocellum ribose-5-phosphate isomerase
**

J. Phys. Chem. B
(2013)

** Noncovalent interaction analysis in fluctuating environments.
**

Journal of Chemical Theory and Computation
(2013)

** 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)

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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.

**Education:**

B.S. - Peking University (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.

**2012**ACS Award for Computers in Chemical and Pharmaceutical Research, American Chemical Society

**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

**2003**Fellow, 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

**1993**Sloan Research Fellowship-Chemistry, Alfred P. Sloan Foundation

**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