Kanchan  Sarkar Author of Evaluating Organization Development
FEATURED AUTHOR

Kanchan Sarkar

Post Doctoral Scientist
Columbia University

Over the last one decade I am experimenting with several pure and hybrid soft-computing techniques for computing minimum energy structures of atomic, molecular and ionic clusters, undoped and doped oligomers. Currently, my focus is on offering a consistent procedure of generating soft, transferable and highly accurate PAW data-sets up to very high pressures. The other ongoing projects involve computing ab initio thermoelastic material-properties under high-temperature and pressure conditions.

Biography

Kanchan Sarkar got his formal training in soft computing and machine intelligence methods from Center for Soft Computing Research and Machine Intelligence Unit, Indian Statistical Institute - Kolkata. During doctoral training in Indian Association for the Cultivation of Science - Kolkata, he experimented with several pure and hybrid soft-computing techniques in the general context of computing minimum energy structures of atomic, molecular and ionic clusters, undoped and bipolaron-doped oligomers. Currently, he is a postdoctoral associate in the Department of Chemical Engineering and Materials Science, University of Minnesota. His postgraduate studies focus on the enormous possibilities that the techniques of evolutionary computing can offer a consistent procedure of generating projector augmented wave (PAW) data-sets maintaining the same level of accuracy as all-electron full potential linearized augmented plane wave (AE-FLAPW) calculations up to high pressures. He has also introduced a new measure of atomic data-set quality by considering performance uniformity over an extended pressure range. His other ongoing projects involve computing ab initio thermoelastic properties of materials under extremely high temperature and pressure conditions, and designing atomic data-sets for lower mantle conditions to understand deep-earth processes. He is also one of the active software developer for the Virtual Laboratory of Earth and Planetary Materials (VLab) for high temperature and high-pressure elasticity calculations.

Areas of Research / Professional Expertise

    Designing materials with interesting experimental properties by theoretically/computationally suggesting structural motifs with predetermined properties.
    Minimum Energy Path for chemical processes.
    Developing multiobjective optimization algorithm for generating accurate, transferable and
    efficient projector augmented wave (PAW) data-sets.
    Electronic, Magnetic & Photonic Materials.
    Materials Theory.

Websites

Books

Featured Title
 Featured Title - Soft Computing in Chemical and Physical Sciences - 1st Edition book cover

Articles

Journal of Computational Physics

Evolutionary optimization of PAW data-sets for accurate high pressure simulation


Published: Jun 23, 2017 by Journal of Computational Physics
Authors: KanchanSarkar, Mehmet Topsakal, N.A.W. Holzwarth, Renata M. Wentzcovitch
Subjects: Physics

We examine the challenge of performing accurate electronic structure calculations at high pressures by comparing the results of all-electron full potential linearized augmented-plane-wave calculations, as implemented in the WIEN2k code, with those of the projector augmented wave (PAW) method, as implemented in Quantum ESPRESSO or Abinit code.

International Journal of Quantum Chemistry

Flying onto global minima on potential energy surfaces: A swarm intelligence gui


Published: Nov 12, 2016 by International Journal of Quantum Chemistry
Authors: Rishabh Shukla, Debmalya Ray, Kanchan Sarkar, Mayank Kumar Dixit, Shankar Prasad Bhattachary
Subjects: Chemistry, Physics

A novel quantum-classical recipe for locating the global minimum on the potential energy surface of a large molecule and simultaneously predicting the associated electronic charge distribution is developed by interfacing the classical particle swarm optimization with a near optimal unitary evolution scheme for the trial one electron density matrix.

The Journal of Chemical Physics

Single string based global optimizer for geometry optimization in strongly coupl


Published: Aug 01, 2013 by The Journal of Chemical Physics
Authors: Kanchan Sarkar1 and S. P. Bhattacharyya
Subjects: Chemistry, Physics

We propose and implement a simple adaptive heuristic to optimize the geometries of clusters of point charges or ions with the ability to find the global minimum energy configurations.

International Journal of Quantum Chemistry

A constrained variational approach to the designing of low transport band gap ma


Published: Jul 11, 2011 by International Journal of Quantum Chemistry
Authors: Kanchan Sarkar, Rahul Sharma, S. P. Bhattacharyya
Subjects: Chemistry, Physics

We have proposed and implemented a constrained variational method in which total energy of neutral PT or PSe oligomers is minimized under the constraint that the band gap measured by HOMO–LUMO energy difference is also a minimum in each case.

Superlattices and Microstructures

Interplay between size and impurity position of doped quantum dot


Published: May 11, 2011 by Superlattices and Microstructures
Authors: Kanchan Sarkar, Nirmal Kr. Datta, Manas Ghosh

We explore the effect of on and off-center repulsive impurities on regular parabolic dots and their impact on the level structures coupled with a variation in the dot size. Information entropy and probability density are invoked to monitor the pattern of evolution of the electronic states.

Physica E: Low-dimensional Systems and Nanostructures

Dynamics of electron impurity doped quantum dots in the presence of time-varying


Published: Aug 17, 2010 by Physica E: Low-dimensional Systems and Nanostructures
Authors: Kanchan Sarkar, Nirmal Kumar Datta, Manas Ghosh
Subjects: Physics

We explore the pattern of time evolution of eigenstates of a repulsive impurity doped quantum dot. The quantum dot is two dimensional and contains one electron which is harmonically confined.

J. Chem. Theory Comput.

Blending Determinism with Evolutionary Computing: Applications to the Calculatio


Published: Feb 01, 2010 by J. Chem. Theory Comput.
Authors: Kanchan Sarkar, Rahul Sharma and S. P. Bhattacharyya
Subjects: Chemistry, Physics

A density matrix based soft-computing solution to the quantum mechanical problem of computing the molecular electronic structure of fairly long polythiophene chains is proposed.

Physica E: Low-dimensional Systems and Nanostructures

Frequency dependent linear and non-linear response properties of electron impuri


Published: Jan 15, 2010 by Physica E: Low-dimensional Systems and Nanostructures
Authors: Kanchan Sarkar, Nirmal Kumar Datta, Manas Ghosh
Subjects: Physics

We explore the pattern of frequency-dependent linear and non-linear optical (NLO) response of electron impurity doped quantum dots harmonically confined in two dimensions.