Advances in Molecular Electronic Structure Calculations

Dear Colleagues,

One of the most important and difficult problems in science is the accurate calculation of material properties from first priniciples. This can be viewed as the central challenge for theorists from a wide range of fields, including chemistry, condensed matter physics, materials science, biophysics, biochemistry, pharmacology and closely related disciplines.
The challenge of first-principles calculations arises because the computational resources required to obtain exact solutions of the stationary Schrodinger equation on a standard computer generally increase exponentially with the number of atoms involved. This renders such calculations within ranges of chemical accuracy really intractable for all but the smallest systems even resorting the latest supercomputers.
In chemistry, the most important task is to calculate the energy of molecules to within chemical accuracy of 1kJ/mol, which is required to predict reaction rates. The real difficulty of solving this problem exactly has led to the development of several approximate methods for first-principles quantum chemistry. The present issue is devoted to present the methodological progress and the growth of the power of classical computers that have allowed for outstanding computational successes and impressive practical predictions within the field of calculation of material properties.

Prof. Dr. Eduardo A. Castro
Guest Editor