Johannes Hachmann

Dr. Johannes Hachmann

Postdoctoral Research Fellow
Department of Chemistry and Chemical Biology
Harvard University

Office: M-104A

E-mail: jh [at]
Address: 12 Oxford Street, Cambridge, MA 02138

Education and Degrees
2004-2009: Cornell University, Department of Chemistry and Chemical Biology, Ithaca, NY
Advisor: Prof. Garnet Kin-Lic Chan
Ph.D. in Theoretical Chemistry (2009): Ab initio density matrix renormalization group methodology and computational transition metal chemistry.
M.Sc. in Theoretical Chemistry (2007): Development of DMRG methodology in electronic structure theory.

2003-2004: University of Cambridge, Cambridge University Centre for Computational Chemistry, Cambridge, UK
Advisor: Prof. Nicholas C. Handy

1999-2004: Friedrich-Schiller-Universität Jena, School of Chemistry and Earth Sciences, Jena, Germany
Advisor: PD Dr. Hans-Gerhard Fritsche
Dipl.-Chem. in Theoretical Chemistry (2004): Nodal hypersurfaces and sign domains in many-electron wavefunctions.

Research Interests
  • Computational materials science for organic electronics
  • Computational transition metal chemistry
  • Density matrix renormalization group algorithms for quantum chemistry


    J. Hachmann, B.A. Frazier, P.T. Wolczanski, G.K.-L. Chan,
    A theoretical study of the 3d-M(smif)2 complexes: structure, magnetism, and oxidation states.
    ChemPhysChem 12 (2011), 3236–3244.

    R. Olivares-Amaya, C. Amador-Bedolla, J. Hachmann, S. Atahan-Evrenk, R.S. Sánchez-Carrera, L. Vogt, A. Aspuru-Guzik,
    Accelerated computational discovery of high-performance materials for organic photovoltaics by means of cheminformatics.
    Energy Environ. Sci. 4 (2011), 4849-4861.

    J. Hachmann, R. Olivares-Amaya, S. Atahan-Evrenk, C. Amador-Bedolla, R.S. Sánchez-Carrera, A. Gold-Parker, L. Vogt, A.M. Brockway, A. Aspuru-Guzik,
    The Harvard Clean Energy Project: large-scale computational screening and design of organic photovoltaics on the World Community Grid.
    J. Phys. Chem. Lett. 2 (2011), 2241.

    J.J. Dorando, J. Hachmann, G.K.-L. Chan,
    Analytic response theory for the density matrix renormalization group.
    J. Chem. Phys. 130 (2009), 184111.

    D. Ghosh, J. Hachmann, T. Yanai, G.K.-L. Chan,
    Orbital optimization in the density matrix renormalization group, with application to polyenes and β-carotene.
    J. Chem. Phys. 128 (2008), 144117.

    G.K.-L. Chan, J.J. Dorando, D. Ghosh, J. Hachmann, E. Neuscamman, H. Wang, T. Yanai,
    An introduction to the density matrix renormalization group ansatz in quantum chemistry.
    In Frontiers in Quantum Systems in Chemistry and Physics, ed. by S. Wilson, P.J. Grout, P. Piecuch, J. Maruani, G. Delgado-Barrio, Progress in Theoretical Chemistry and Physics, Springer, Heidelberg, 2008.

    J. Hachmann, J.J. Dorando, M. Avilés, G.K.-L. Chan,
    The radical character of the acenes: A density matrix renormalization group study.
    J. Chem. Phys. 127 (2007), 134309.

    J.J. Dorando, J. Hachmann, G.K.-L. Chan,
    Targeted excited state algorithms.
    J. Chem. Phys. 127 (2007), 084109.

    J. Hachmann, W. Cardoen, G.K.-L. Chan,
    Multireference correlation in long molecules with the quadratic scaling density matrix renormalization group.
    J. Chem. Phys. 125 (2006), 144101.

    J. Hachmann, P.T.A. Galek, T. Yanai, G.K.-L. Chan, N.C. Handy,
    The nodes of Hartree-Fock wavefunctions and their orbitals.
    Chem. Phys. Lett. 392 (2004), 55.