Dr. Aniruddha Chakraborty

                                               Open positions in Dr. Chakraborty's group

Students from any discipline in Science/Engineering are encouraged to apply.

Ph.D. Positions

Master's  Thesis Work

• One Master's thesis position is for working on the Catalytic reactions on the metal-surface. In general, it is assumed that chemical reactions takes place on single potential energy surface. If more than one surface involves in the reaction process, then it becomes difficult to calculate the reaction rate. This is quite an interesting problem and arises in the calculation of the rates of catalytic reactions happening on the metal surface.

• One Master's thesis position is for working on the problem of  Understanding non-adiabticity by nanlyzing the vibrational eigenfunctions. Here we plan to analyze the nodal pattern of this system to understand the effect of non-adibaticity.

• One Master's thesis position is for working on the Understanding the effect of chemisorption - surface enhanced vibrational spectra & surface enhanced raman spectra. Using the superoperator formalism it is possible to go beyond the Hartree-Fock approximation for the Newns-Anderson Hamiltonian, as used to understand the process of chemisorption. The method will be applied to the chemisorption of a diatomic molecule and effect of this process on the intensity of IR and Raman spectra will be calculated.

• One Master's thesis position is for working on the problem of Pi - Distortivity of Benzene. Reason for Bezene's  perfect hexagonal geometry is an interesting questions with lot of debates. Some belives that it is due to the pi-electron electron system and some other belives that it is due to the sigma electron system. Here we plan to use the effective Hamiltonian approach to  understand the origin of perfect hexagonal geometry of bengene.

• One Master's thesis position is for working on the Quantum Monodromy problem for effective polyad Breaking Hamiltonian. Recently, the quantum monodromy concept is introduced and shown to be an important qualitative feature of many different realistic models. Starting from these examples new qualitative features of molecular systems leading naturally to generalized monodromy notions is used. Going finally to really complex systems the relationship between phyllotaxis and monodromy is also possible. Recent proof of the persistence of monodromy under small perturbations spoiling the integrability strengthens the interest of applications to non-integrable systems.

• One Master's thesis position is for working on the Rate Calculation using dynamical transition state theory. The already developped effective Hamiltonians can be used to understands reaction mechanism with more details than ever before. Then by using dynamical transition state theory we will be able to analyze importance of each term of the effective spectroscopic Hamiltonian.

• One Master's thesis position is for working on the Dynamics of dipole solvation.Understanding the dynamics of solvation of a dipolar molecule in polar solvent is an interesting problem in chemical physics and solution chemistry. Here the plan is to perform a large scale molecular dynamics simulation study to understand this very interesting problem.

• One Master's thesis position is for working on the problem of Polymer translocation through a nanopore. Understanding the dynamics of polymer translocation process through a nanopore is an interesting area  for theoretical as well as experimental research. We will perform Brownian dynamics simulation studies of the translocation of single polymer chains across a nanosized pore of different geometries to see how ' shape of the kink' is effected by the pore geometry.

• One Master's thesis position is for working on the problem of Long Range Electron Transfer Reactions in Solution. We plan to use an analytical method for understanding the problem of long range electron transfer reaction in solution, modeled by a particle undergoing diffusive motion under the influence of large number of potentials which are involved (donor – long bridge – acceptor) in the process.

• One Master's thesis position is for working on the problem of Electron Correlation in Atoms, Molecules & Quantum Dots. Two electron system is the most simplest system to study electron correlation. The doubly excited states of atoms with two outer electrons, exhibit molecule-like collective motion. A simple effective spectroscopic Hamiltonian is planned to propose for double excited two electron system. The Hamiltonian will be constructed by nonlinear least square fit of spectra of two electron systems.
  

• One Master's thesis position is for working on the problem of Thermal Diffusivity in Realistic Systems. Temperature and heat flow are two important quantities in understanding the heat conduction. When temperure distribution is not uniform at all points of a system, then heat flows in the direction of decreasing temperature. In general Fourier equation is used in understanding heat conduction, which is valid only for a  homogeneous isotropic solid. But in reality we have solids of different shapes, e.g., we can have a cylinder with nonuniform cylindricity - so this project aimed at working on these realistic systems.

• One Master's thesis position is for working on the problem of Storing Big Image in Small Space. Now the question we would be addressing here is the following, what fraction of pixel data is necessary to regenerate the whole pixel data. The pixel data set can be easily converted to a symmetric data matrix.  Instead of storing the big data matrix one may store all eigenevalues and a smaller part of the whole matrix and one can regenerate the data matrix from eigenvalues only.

• One Master's thesis position is for working on the problem of Thermal Relaxation. The Boltzmann distribution is one of the most important concepts. Often in different experimetal situations, system may not be in thermal equilibrium to start with, then the system will find the most probable state by a random search among all possible energy distributions and thus in principle, can take long time depending on the size of the system.  We plan to understand this problem using model system.

• One Master's thesis position is for working on the problem of Effective Hamiltonian for multi-state problems. Nonadiabetic transitions due to potential energy curve or surface is one of the most important mechanism to efficiently induce electronic transition in collisions. In real systems, shape of potential energy curves & nature of coupling both are not very simple in general and so the problem is not in general analytically tractable. So it would be very interesting to construct effective spectroscopic Hamiltonians from experimental or simulated spectra for curve or surface crossing problems.

• One Master's thesis position is for working on the problem of Constructing Effective Hamiltonian for clusters. Clusters are simple systems that exhibit complex behavior such as freezing or melting or even has the possibility of glassy behavior. The phenomena of internal re-arrangement and seeking minima on highly rugged potential energy surfaces of high dimensionality has been extensively investigated. The dynamical nature of large amplitude motions in these systems has yet to be explored. Here we plan to identify the essential features of the potential energy surface that has the strongest influence on dynamical behavior, so that we can construct a reduced dimensional model.

• One Master's thesis position is for working on the problem using Machine Learning aprroach for electronic relaxation problem. Electronic relaxation of a molecule in polar solvent is in general modelled by diffusion-reaction approach. The estimated survival probability is in general plotted against time and the same is compared with that obtained from experiments. Now one can train the experimental and simulated data and use the machine learning approach to predict data for unknoen systems.

• One Master's thesis position is for working on the problem of  Understanding the 'Roaming Atom' Mechanism using Effective Spectroscopic Hamiltonian. Recent high resolution ion imaging studies for HCHO unimolecular decomposition, in combination with quasi-classical trajectory calculation have shown evidences for novel pathways in unimolecular decomposition that does not proceed via the conventional transition state geometry. The dynamics are dominated by the long range abstraction of H from HCHO by the ``roaming" hydrogen atom.  Recent work from several groups has identified analogous behaviour in other systems e.g. CH3CHO. We plan to construct an effective spectroscopic Hamiltonian for HCHO system to understand the origin of this roaming atom mechanism in more details.