ИСТИНА

• Охват: Международная
• Даты проведения: 2012
• Место проведения: Paris, France, France
• Число участников: 100
• Число докладчиков: 20
• Описание конференции:

  Valence Bond (VB) theory provides an unmatched intimate connection between the accurate quantum theory and chemical concepts - models which chemists use for ‘thinking’ about chemistry (localized electron pairs, Lewis model, resonance and hybridization...), and thus is a novel method for the simulation of molecules compared with the much popular Molecular Orbital (MO) Theory. Despite its unique interpretative capabilities, VB theory and its various implemented methods are still used by a still limited community of chemists. Moreover, this beautiful theory is barely taught anymore in advanced university courses. This is because starting from the 1970s, accurate and efficient electronic structure methods that could be implemented were largely based on MO Theory, which utilizes orthogonal orbitals. These methods have been continuously improved and very intensively used to solve many problems in chemistry, physics and biology. At the same time, the development of accurate ab initio VB methods has been significantly impeded by algorithmic difficulties, mostly related to the non-orthogonal problem at the roots of VB theory. Very recently several methods and algorithmic breakthroughs have been accomplished, which, together with the ever-increasing computational resources, allow nowadays the application of accurate VB methods to a wide range of systems and chemical problems. In particular, QM(VB)/MM coupling now makes VB a novel simulation method for molecules (see here or there for instances). However, future progress in methods and algorithms, as well as the up rise of VB theory among chemists, will depend on the capacity of the VB community to join forces and extend to impact the large community of chemists

• Добавил в систему: Чугреев Андрей Львович

Доклады:

• 2012 Adventures of (Valence) Bond In Wonderland (Приглашенный)
• Автор: Чугреев А.Л.