Technologies
The Maple Quantum Chemistry Package from RDMChem highlights three key technologies in development at RDMChem:
- 2-electron reduced density matrix theories
- Curricula and lessons for chemistry and physics
- Maple for quantum chemistry
2-RDM Theories
Compute strongly correlated molecules ...
The wave function contains much more information than is needed for computing the energies and electronic properties of molecules. The energies and properties of any molecule with any number of electrons can be expressed as a function of a 2 electron matrix, the 2-electron reduced density matrix (2-RDM). Despite their promise, methods for 2-RDM computations were stymied for 50 years by the need for constraints on the 2-RDM to ensure that it represents an N-electron wave function, known as N-representability conditions. Beginning in the late 1990s and early 2000s, however, significant progress began in the development of 2-RDM methods, which has continued to the present day. Working under an ARO STTR grant with the Mazziotti Group at The University of Chicago, RDMChem has developed fast implementations of 2-RDM methods for the computation of strongly correlated molecules without the exponential scaling of conventional wave function methods. The variational 2-RDM method and the parametric 2-RDM method are implemented in the Maple Quantum Chemistry Package.
Course Curricula and Lessons
Engage your students ...
At RDMChem we are developing cutting-edge, research-grade quantum chemistry software that can be used not only in research but also in the classroom. Whether for demos or homework, the Quantum Chemistry Package from RDMChem can bring concepts in chemistry and physics courses to life. The Package has built-in curricula and lessons for undergraduate and graduate physics and chemistry courses. Discounted student licenses allow each student to have a complete, easy-to-use quantum chemistry package on his/her laptop computer. We are dedicated to developing the technologies to bring quantum chemistry to the educator and the student.
Maple Scientific Environment
Enhance quantum chemistry with Maple ...
We have developed the technology to implement highly efficient, parallel electronic structure methods from within the comprehensive scientific environments of computer algebra systems. In the Maple Quantum Chemistry Package, for example, we implement density functional, wave function, and reduced density matrix methods in Maple through efficient, compiled C and Fortran kernels that deliver full efficiency. The Maple environment provides advanced features for the numeric, symbolic, and visual analysis of electronic structure calculations including energies and properties. Easy-to-use commands return results in convenient Maple tables, plots, and animations.
