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Blogs ::: Current Chinese Science

Theoretical and Computation Chemistry

To be a self-contained discipline, any discipline must fulfil two conditions: (1) it requires further development to make itself more powerful and (2) it must be able to produce tools to facilitate the development of other disciplines. Theoretical and Computation Chemistry is one such discipline. On the one hand, the concepts, principles and softwares developed by the theoretical chemistry community have boosted greatly the developments of chemistry, biology, materials and even physics. On the other hand, ever more efficient and accurate theories and methodologies need to be further discovered and implemented. Overall, like any other theoretical and computational discipline, theoretical and computation chemistry covers the following five levels of research:

  1. Theory: develop new models (equations) for more physics or simplified models for the same physics;
  2. Method: develop new methods for solving a given model;
  3. Algorithms: design new algorithms for a given method;
  4. Coding: write efficient software;
  5. Computation and simulation: interpret and predict experimental observations.

As a matter of fact, the above five levels of theoretical research have one-to-one correspondence with the underlying principle, design means, fabrication technique, function optimization and maintenance of experimental equipment. In whatever metrics, it is justified to say that scientific software is equivalent to experimental equipment, i.e., “software = equipment”. Therefore, the importance of software, as well as the underlying theories, methodologies and algorithms cannot be overestimated. As such, the Theoretical and Computational Chemistry section of Current Chinese Science particularly welcomes new developments in theories, methodologies, algorithms and software, in addition to novel applications making use of such developments. A tentative list of frontier topics is given below:

  1. Effective quantum electrodynamics for ultrahigh-precision spectroscopies of atoms and molecules;
  2. Relativistic quantum chemical methods for the chemistry and physics of heavy atom-containing molecular systems;
  3. Wave function and density functional based methods for strongly correlated systems of electrons;
  4. Low-order scaling algorithms for the electronic structure of large, complex systems;
  5. Robust simulation methods for electronically excited-state chemistry and nonadiabatic dynamics;
  6. Quantum and semiclassical methods for nuclear quantum effects in complex systems;
  7. Quantum mechanical descriptions of open and nonequilibrium systems;
  8. Multi-scale methods for catalytic, biological and interfacial reaction mechanisms;
  9. Use of machine learning and artificial intelligence techniques in the discovery of new drugs and functional materials;
  10. New algorithms suitable for quantum computing, to name just a few.

Let’s wish the Journal soon become a leading journal in the field.

Prof. Dr. Wenjian Liu
Chair professor
Director of Qingdao Institute for Theoretical and Computational Sciences
Shandong University