Non–Adiabatic Transitions near Avoided Crossings: Theory and Numerics

نویسندگان

  • Raoul Bourquin
  • Vasile Gradinaru
  • George A. Hagedorn
چکیده

We present a review of rigorous mathematical results about non– adiabatic transitions in molecular systems that are associated with avoided crossings of electron energy level surfaces. We then present a novel numerical technique for studying these transitions that is based on expansions in semiclassical wavepackets.

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Wave packet dynamics in the optimal superadiabatic approximation.

We explain the concept of superadiabatic representations and show how in the context of electronically non-adiabatic transitions they lead to an explicit formula that can be used to predict transitions at avoided crossings. Based on this formula, we present a simple method for computing wave packet dynamics across avoided crossings. Only knowledge of the adiabatic potential energy surfaces near...

متن کامل

Quantum control using diabatic and adiabatic transitions

We exploit the concept of Landau-Zener transitions at avoided energy crossings as a quantum-control tool. In an avoided crossing the two quantum states interchange their characteristics as an external parameter is varied. Depending on the rate of change of the parameter it is possible to control the final state. We use this simple idea to travel along the energy spectrum of a realistic system: ...

متن کامل

On the relevance of avoided crossings away from quantum critical point to the complexity of quantum adiabatic algorithm

Two recent preprints [B. Altshuler, H. Krovi, and J. Roland, “Quantum adiabatic optimization fails for random instances of NP-complete problems”, arXiv:0908.2782 and “Anderson localization casts clouds over adiabatic quantum optimization”, arXiv:0912.0746] argue that random 4th order perturbative corrections to the energies of local minima of random instances of NP-complete problem lead to avoi...

متن کامل

Raman-induced avoided crossings in adiabatic optical potentials: Observation of lambda /8 spatial frequency in the distribution of atoms.

Chromium atoms traverse an optical potential and the resulting spatial distribution is measured by a new method. Atoms are collected on a substrate and an atomic force microscope is used to determine the flux as a function of position. An unexpectedly high spatial frequency ( /8) is found in the the atomic distribution. This is attributed to avoided crossings arising from Raman coherences induc...

متن کامل

Extended method for adiabatic mode reordering

The task of vibrational mode reordering is very important for reaction valley studies and for the determination of small curvature tunneling effects. An extended algorithm for adiabatic mode reordering is presented. It is based on the method introduced by Konkoli et al. [J Comput Chem 1997, 18, 1282], which is shown to suffer from numerical problems in the region of frequency-crossings and avoi...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

عنوان ژورنال:

دوره   شماره 

صفحات  -

تاریخ انتشار 2011