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03 Science
Why does it matter?
The ability to accurately predict molecular structure and reactivity is of importance to the whole of chemistry and life sciences. Quantum Chemistry is a vital field of theoretical research into these phenomena. A very promising new Quantum Chemistry method is Quantum Monte Carlo (QMC). Our project Quantum Monte Carlo At Home (QMC@HOME) is dedicated to the further development of QMC for general use in Quantum Chemistry, to predict the structure and reactivity of molecules important to chemistry and life sciences.
What is Quantum Theory?
Quantum Theory was developed in the first half of the 20th century by Planck, Einstein, Bohr, Schrödinger, Born, Heisenberg, Pauli, Dirac and others. It replaced newtonian mechanics and classical electromagnetism, as it can explain observations at atomic and subatomic levels which cannot be explained by these classical theories.
You can find out more on Wikipedia: Quantum Theory
What is Quantum Chemistry?
Based on the theoretical fundament of Quantum Theory Quantum Chemistry tries to give predictions on all what is important to Chemistry. Quantum Theory equations are intractable for most of the systems of concern to chemistry, therefore smart approximations have to be made. Even with these approximations quantum chemical calculations need a lot of computing power. The only Quantum Chemistry method which is suitable for massively parallel calculations is Quantum Monte Carlo (QMC), but up to now, little is known about the performance of QMC for real life problems. Within our project we want to test and further develop the opportunities of QMC for quantum chemical calculations.
You can find out more on Wikipedia: Quantum Chemistry