S. Wouters

Computational insight into the polymerization of conjugated electroluminescent polymer PPV: Diradical character of monomers and dimers

J. Durdevic, S. Wouters, J. Romanova, A. Shimizu, B. Champagne, T. Junkers, D. Vanderzande, D. Van Neck, M. Waroquier, V. Van Speybroeck, S. Catak

ISBN/ISSN:0065-7727

Talk

Conference / event / venue

250th ACS National Meeting & Exposition - Division of Catalysis Science and Technology (CATL)

Boston, MA, USA

Sunday, 16 August, 2015 to Thursday, 20 August, 2015

Tree tensor networks in ab initio quantum chemistry

K. Gunst, F. Verstraete, S. Wouters, Ö. Legeza, D. Van Neck

ISBN/ISSN:

Poster

Conference / event / venue

Numerical Methods in Strongly Correlated Quantum Systems

Marburg, Germany

Monday, 19 February, 2018 to Friday, 23 February, 2018

Five years of density matrix embedding theory

Density matrix embedding theory (DMET) describes finite fragments in the presence of a surrounding environment. In contrast to most embedding methods, DMET explicitly allows for quantum entanglement between both. In this chapter, we discuss both the ground-state and response theory formulations of DMET, and review several applications. In addition, a proof is given that the local density of states can be obtained by working with a Fock space of bath orbitals.