Special Issue "Advances in Molecular Electronic Structure Calculations"
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Physical Chemistry, Theoretical and Computational Chemistry".
Deadline for manuscript submissions: closed (31 May 2012) | Viewed by 74629
Interests: QSAR/QSPR theory; molecular electronic structure; scientific education; scientific and technological research management and organization; scientific communication; the relationship between science and humanities; mathematical and physics and mathematics
Special Issues, Collections and Topics in MDPI journals
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
- electronic molecular structure
- theoretical chemistry calculations
- post Hartree-Fock methods
- quantum computers
- quantum chemistry
- chemical accuracy
- theoretical predictions and correlations