Daniel Menéndez Crespo

Daniel Menéndez Crespo

Postdoctoral Associate

MPI CPFS

Biography

I am a postdoc at the MPI CPFS (Intermetallic Chemistry Group). I have a PhD in theoretical and computational chemistry. Currently, I am working on extending Interacting Quantum Atoms to solid state systems. My interests include topological quantum chemistry, chemical bonding, and scientific computing.

Besides theoretical chemistry, I am enthusiastic about the rise of quantum computing and machine learning. Biking and snowboarding are two of my favorite hobbies.

Sometimes I write about science using Julia in this site. Keep tuned!

Download my resumé.

Interests

  • Quantum Chemistry
  • Scientific Computing
  • Machine Learning
  • Quantum Computing

Education

  • PhD in Physical Chemistry, 2017

    University of Oviedo

  • MSc in Physical Chemistry, 2014

    University of Oviedo

  • BSc in Chemistry, 2012

    University of Oviedo

Skills

Julia

90%

Python

90%

C++

70%

LaTeX

90%

Fortran

90%

Git

60%

Accomplish­ments

Scientific Trends at the Interfaces Mathematics – Chemistry – High Performance Computing - ICS Summer School

ICS Summer School

Solid State Chemistry course

Excited states chemistry course

Recent & Upcoming Talks

Recent Publications

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A multipolar approach to the interatomic covalent interaction energy

Interatomic exchange‐correlation energies correspond to the covalent energetic contributions to an interatomic interaction in real space theories of the chemical bond, but their widespread use is severely limited due to their computationally intensive character. In the same way as the multipolar (mp) expansion is customary used in biomolecular modeling to approximate the classical Coulomb interaction between two charge densities \rho_A(r) and \rho_B(r), we examine in this work the mp approach to approximate the interatomic exchange‐correlation (xc) energies of the Interacting Quantum Atoms method. We show that the full xc mp series is quickly divergent for directly bonded atoms (1–2 pairs) albeit it works reasonably well most times for 1– n (n > 2) interactions. As with conventional perturbation theory, we show numerically that the xc series is asymptotically convergent and that, a truncated xc mp approximation retaining terms up to l_1+l2=2 usually gives relatively accurate results, sometimes even for directly bonded atoms. Our findings are supported by extensive numerical analyses on a variety of systems that range from several standard hydrogen bonded dimers to typically covalent or aromatic molecules. The exact algebraic relationship between the monopole‐monopole xc mp term and the inter‐atomic bond order, as measured by the delocalization index of the quantum theory of atoms in molecules, is also established.

Contact

  • danielmail7@gmail.com
  • 40 Noethnitzer Str, Dresden, Sachsen 01197
  • Enter building and take the stairs to B.1.4.23 on Floor 4