Kanchan Sarkar
๐ Designed & implemented several hybrid soft-computing algorithms for โฏLocating minimum energy structures of atomic, molecular & ionic clusters, undoped/doped oligomers. โฏOffering soft, transferable & accurate optimized DFT/PAW-PBE dataset library. ๐ Explored ab initio thermoelastic material properties under high-temperature & pressure conditions. ๐ Current: โฏChlorine-ion batteries, โฏadvancing software (VLab, MOGADOC) with AI, โฏstudying (post-, anti-) perovskites.
Biography
โซ *๐๐ ๐ ๐๐๐๐๐๐๐ ๐๐ ๐๐๐๐ ๐๐๐๐ ๐๐๐๐๐๐๐ (๐๐ซโโโโโ): https://www.academia.edu/33424265/CV_KANCHANSARKAR_pdfโซ ๐ช๐จ๐น๐ฌ๐ฌ๐น ๐บ๐ผ๐ด๐ด๐จ๐น๐
โฆฟ ๐ผ๐๐๐๐๐๐๐๐๐ฬ๐ ๐ผ๐๐ (Institut fรผr Theoretische) - Research Scientist (Dec 2020 โ Dec 2023)
โฆฟ ๐ฝ๐๐๐๐-๐ฉ๐๐๐๐๐๐ ๐ผ๐๐๐๐๐๐๐๐๐โโโโโ - Voluntary association (Sept. 2019 โ Dec 2020)
โฆฟ ๐ช๐๐๐๐๐๐๐ ๐ผ๐๐๐๐๐๐๐๐๐ (Applied Physics & Applied Mathematics) - Associate Research Scientist (Aug. 2017 โ Aug. 2019)
โฆฟ ๐พ๐๐๐ ๐ญ๐๐๐๐๐ ๐ผ๐๐๐๐๐๐๐๐๐ (Dept. of Physics) - Visiting Scientist (July 2016)
โฆฟ ๐ผ๐๐๐๐๐๐๐๐๐ ๐๐ ๐ด๐๐๐๐๐๐๐๐ (Chemical Engineering and Materials Science) - Post-Doctoral Assistant (Sept. 2014 - Aug. 2017)
โฆฟ๐ฐ๐๐ ๐๐๐ ๐จ๐๐๐๐๐๐๐๐๐๐ ๐๐๐ ๐๐๐ ๐ช๐๐๐๐๐๐๐๐๐๐ ๐๐ ๐บ๐๐๐๐๐๐ - Research Associate-I (March 2014 - August 2014)
โซ ๐ฌ๐ซ๐ผ๐ช๐จ๐ป๐ฐ๐ถ๐ต
โฆฟ ๐ฐ๐๐ ๐๐๐ ๐จ๐๐๐๐๐๐๐๐๐๐ ๐๐๐ ๐๐๐ ๐ช๐๐๐๐๐๐๐๐๐๐ ๐๐ ๐บ๐๐๐๐๐๐ (Department of Physical Chemistry) ๐ฎ๐ฌ๐ฌ๐ด-๐ฎ๐ฌ๐ญ๐ฐ
๐ท๐.๐ซ. ๐ป๐๐๐๐๐: ๐บ๐๐๐-๐ช๐๐๐๐๐๐๐๐ ๐๐๐๐๐๐๐๐๐๐ ๐๐๐ ๐๐๐๐๐๐๐ ๐๐๐๐ ๐๐๐๐๐๐๐๐ ๐๐ ๐ธ๐๐๐๐๐๐ ๐ช๐๐๐๐๐๐๐๐
๐ฎ๐๐๐๐๐๐๐๐: Prof. S.P. Bhattacharyya, Prof. Satrajit Adhikari, Prof. Kamal Bhattacharyya, Prof. S.C. Bhattacharyya(Chair).
โฆฟ ๐ฐ๐๐ ๐๐๐ ๐บ๐๐๐๐๐๐๐๐๐๐ ๐ฐ๐๐๐๐๐๐๐๐ โ ๐ฒ๐๐๐๐๐๐ (Center for Soft Computing Research and Machine Intelligence Unit) ๐ฎ๐ฌ๐ฌ๐ด-๐ฎ๐ฌ๐ฌ๐ต
Certificate course on Machine Intelligence & Soft Computing
๐๐จ๐ฎ๐ซ๐ฌ๐๐ฌ: Genetic Algorithms, Fuzzy Sets, Rough Sets, Artificial Neural Networks, Digital Image Processing, Pattern Recognition, Data Mining. Course Coordinator: Professor S. K. Pal
๐ท๐๐๐๐๐๐๐ ๐๐๐๐๐๐๐๐๐ : Determination of transition temperature in Ising model system by using Genetic Algorithm (supervisor: Professor C. A. Murthy).
Simulation of a Single Layer Perceptron for Pattern Classification of IRIS data set (supervisor: Dr Ashish Ghosh).
โฆฟ ๐ฝ๐๐๐๐-๐ฉ๐๐๐๐๐๐ ๐ผ๐๐๐๐๐๐๐๐๐ (Department of Chemistry) ๐ฎ๐ฌ๐ฌ๐ฎ-๐ฎ๐ฌ๐ฌ๐ณ
๐ฉ๐๐๐๐๐๐๐ ๐๐ ๐บ๐๐๐๐๐๐ (๐ฉ.๐บ๐.) & ๐ด๐๐๐๐๐ ๐๐ ๐บ๐๐๐๐๐๐ (๐ด.๐บ๐.)
๐ช๐๐๐๐/๐ซ๐๐๐๐๐๐๐: First Class with Distinction (B. Sc.) & First Class (M. Sc.; Specialization: Physical Chemistry)
๐ด๐๐๐๐๐๐ ๐ท๐๐๐๐๐๐๐: Interplay between size and impurity position of doped quantum dot
โซ ๐บ๐ฒ๐ฐ๐ณ๐ณ๐บ
โฆฟ ๐ถ๐บ: Open source GNU/Linux distros, Red Hat, Sun Solaris, OS X and Windows.
โฆฟ ๐ช๐๐ ๐๐๐: Fortran, Python, bash/zsh, MatLab/Octave, C, LATEX, HTML, CSS, Java-script
โฆฟ ๐บ๐๐๐๐๐๐๐: ATOMPAW, Quantum-Espresso, VASP, WIEN2k & GAUSSIAN
โฆฟ ๐ฌ๐๐๐๐๐๐๐๐: Evolutionary and Nature-inspired computing, Classical optimization, Fuzzy logic.
Working proficiency in Machine learning, Deep learning and Data mining.
โฆฟ ๐ณ๐๐๐๐๐๐๐: English (fluent), Bengali (native), Hindi (native), German (A1).
โซ ๐จ๐พ๐จ๐น๐ซ๐บ ๐จ๐ต๐ซ ๐ฏ๐ถ๐ต๐ถ๐น๐บ
โช Division of Computational Physics Travel Award 2019, ๐จ๐๐๐๐๐๐๐ ๐ท๐๐๐๐๐๐๐ ๐บ๐๐๐๐๐๐.
โช Program Committee Member and Reviewer: International Conference on Information Society
and Smart Cities (๐ฐ๐บ๐ช 2018), Oxford city, United Kingdom, 06-07 June 2018.
โช One of the active developers of the online software โVirtual Laboratory of Earth and Planetary
Materialsโ (๐ฝ๐ณ๐๐) for high temperature and high-pressure elasticity calculations.
โช Member of American Physical Society (2014-2019).
โช Member of American Geophysical Union (2014-2019).
โช Awarded on โChanging Paradigms in Theoretical and Computational Chemistry: From Atoms to Molecular Clustersโ. (December 18-20, 2009), at University of Pune.
โช Fellowship by Council of Scientific and Industrial Research (๐ต๐ฌ๐ป ๐ช๐บ๐ฐ๐น-2007, India).
โช Rank in the West Bengal Joint Entrance examination (๐ด๐๐ ๐๐๐๐): 713 (2002).
Currently, KS traverses across the first-principles electronic structure upshots to commentary on the adsorption of chlorine and the formation of a surface chloride on Li(001) and Mg(0001). KS et al. anticipate that these theoretical outcomes within the framework of density functional theory are relevant for ๐ฐ๐ต๐น๐ผ๐ฟ๐ถ๐ฑ๐ฒ-๐ถ๐ผ๐ป ๐ฏ๐ฎ๐๐๐ฒ๐ฟ๐ถ๐ฒ๐ in which lithium and magnesium are potential anode materials. Besides, it is also of fundamental interest, as halide adsorption on metal electrodes is an inevitable process in electrochemistry. He is studying the adsorption properties and determining the stable adsorption structures, both with respect to the free chlorine molecule and as a function of the electrode potential. He will also address the process of chloride formation on the surface.
Besides, KS is one of the active developers of the database software ๐ด๐ถ๐ฎ๐จ๐ซ๐ถ๐ช (MOlecular GAsphase DOCumentation), produced and distributed by the Chemieinformationssysteme (formerly Sektion fรผr Spektren- und Strukturdokumentation) at the University of Ulm. ๐ด๐ถ๐ฎ๐จ๐ซ๐ถ๐ช has been a powerful tool for scientists worldwide to retrieve information about gas phase investigations.
KS got his formal training in soft computing and machine intelligence methods from the Center for Soft Computing Research and Machine Intelligence Unit, ๐ฐ๐๐ ๐๐๐ ๐บ๐๐๐๐๐๐๐๐๐๐ ๐ฐ๐๐๐๐๐๐๐๐ - ๐ฒ๐๐๐๐๐๐. During doctoral training in the ๐ฐ๐๐ ๐๐๐ ๐จ๐๐๐๐๐๐๐๐๐๐ ๐๐๐ ๐๐๐ ๐ช๐๐๐๐๐๐๐๐๐๐ ๐๐ ๐บ๐๐๐๐๐๐ - ๐ฒ๐๐๐๐๐๐, he experimented with ๐๐๐๐๐๐๐ ๐๐๐๐ ๐๐๐ ๐๐๐๐๐๐ ๐๐๐๐-๐๐๐๐๐๐๐๐๐ ๐๐๐๐๐๐๐๐๐๐ in the general context of computing global minimum energy structures of oligomers and homogeneous or heterogeneous aggregates of atoms or molecules. In his postdoctoral studies in the USA (๐ช๐ฌ๐ด๐บ, ๐ผ๐ด๐ต; ๐จ๐ท๐จ๐ด, ๐ช๐ผ; ๐พ๐ญ๐ผ), he explored the possibilities that evolutionary computing techniques can offer a ๐๐๐๐๐๐๐๐๐๐ ๐๐๐๐๐๐ ๐๐๐ ๐๐ ๐๐๐๐๐๐๐๐๐๐ ๐๐๐๐๐๐๐๐๐ ๐๐๐๐๐๐๐๐๐ ๐๐๐๐ (๐ท๐จ๐พ) ๐ ๐๐๐๐๐๐๐. These evolutionary optimized PAW (๐ฌ๐ท๐จ๐พ) ๐ ๐๐๐๐๐๐๐ maintain the ๐๐๐๐ ๐๐๐๐๐ ๐๐ ๐๐๐๐๐๐๐๐ as all-electron full-potential linearized augmented plane wave (๐จ๐ฌ-๐ญ๐ณ๐จ๐ท๐พ) ๐๐๐๐๐๐๐๐๐๐๐๐ up to very high pressure. He had also introduced a ๐๐๐ ๐๐๐๐๐๐๐ ๐๐ ๐๐๐๐๐๐ ๐ ๐๐๐๐๐๐ ๐๐๐๐๐๐๐ by considering performance uniformity over an extended pressure range. His other projects involved computing ab initio ๐๐๐๐๐๐๐๐๐๐๐๐๐ ๐๐๐๐๐๐๐๐๐๐ ๐๐ ๐๐๐๐๐๐๐๐๐ under extremely high temperature and pressure conditions and designing atomic datasets for ๐๐๐๐๐ ๐๐๐๐๐๐ ๐๐๐๐ ๐๐๐๐๐๐ to understand ๐ ๐๐๐-๐๐๐๐๐ ๐๐๐๐๐๐๐๐๐. He was also an active software developer for the Virtual Laboratory of Earth and Planetary Materials (๐๐๐๐) for high temperature and high-pressure elasticity calculations.
Education
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Post-Doctorate, APAM, Columbia University, NYC, 2017-
Post-Doctorate, CEMS, University of Minnesota, 2014-2017
Research Scientist-I, IACS, Kolkata, 2014
PhD, IACS, Kolkata, 2014
Post Doctoral Scientist, Institut fรผr Theoretische Chemie, U
Areas of Research / Professional Expertise
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โฆฟ Uniform goodness measure for density functional theory potentials; evolutionary optimized transferable projector augmented-wave atomic files for use in a number of electronic structure codes.
โฆฟ Materials properties prediction through zero to ultra-high pressure, at the scalar relativistic level; computing ab initio thermoelastic properties and effect of spin transitions in some perovskite, post-perovskite materials at high temperature and pressure.
โฆฟ Machine Intelligence-based computing paradigm: Stochastic global optimization procedures: simulated annealing, evolutionary computing: evolutionary strategies, genetic algorithms, differential evolution; particle swarm optimization, ant colony algorithm.
โฆฟ Applications in Exploration of Clusters: Lennard-Jones, Morse, ionic and metal clusters; nanoalloys; crystal structure.
โฆฟ Applications in energy extremalization; Hamiltonian diagonalization; eigenvalues, eigenvectors computing; locating first-order saddle points; reaction paths.
โฆฟ Application of artificial neural networks, fuzzy logic theory in problems of chemical physics.
โฆฟ Deep learning, machine learning.
โฆฟ Blending density functional theory based open-source codes with soft computing methodologies.
โฆฟ Computer Programming: stochastic and classical optimization using Fortran, Python, bash/zsh, MatLab/Octave, C, and their combinations.
Personal Interests
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โซ Writing short and attractive codes to bypass repetitive customary jobs.
โซ Identify knowledge gaps perceived by single scientific disciplines.
โซ Transactional interactions with people from experimental, theoretical, computational and engineering research for communicating multifaceted problems.
โซ Comprehensive intercultural and international experiences.
โซ Organising beneficial events such as "Science Week" and "Science in 1st hand" for school students as well as the general public.
โซ New artificial intelligence-based spin-out software company for the prediction of chemical and pharmaceutical materials on demand.
Websites
๐ณ๐๐๐๐๐ ๐ฐ๐
๐ท๐๐๐๐๐๐๐
๐น๐๐๐๐๐๐๐๐ฎ๐๐๐
๐น๐๐๐๐๐๐๐๐๐๐ฐ๐ซ: ๐จ-4133-2010
๐จ๐๐๐ ๐๐๐๐ (๐ช๐ฝ.๐๐ ๐)
๐ฎ๐๐๐๐๐ ๐บ๐๐๐๐๐๐
๐บ๐๐๐๐๐ ๐จ๐๐๐๐๐ ๐ฐ๐ซ: 55412942000
๐ถ๐๐๐๐ ๐๐๐๐-๐๐๐๐-๐๐๐๐-๐๐๐๐
๐ท๐.๐ซ. ๐ป๐๐๐๐๐ (.๐๐ ๐)
github
Books
Articles
EPAW-1.0 code for evolutionary optimization of PAW datasets especially for high-pressure applications
Published: May 25, 2021 by Computer Physics Communications Volume 233, December 2018, Pages 110-122
Authors: KanchanSarkar, N.A.W.Holzwarth, R.M.Wentzcovitch
We present a bio-inspired stochastic optimization strategy that optimizes projector augmented wave (PAW) datasets, for a user-specified pressure range, to realize the highest possible accuracy in high-throughput density functional theory calculations within the framework of PAW method. We named the optimizer โEvolutionary Generator of projector augmented wave datasetsโ (EPAW-1.0).
Thermoelasticity of Iron- and Aluminum-Bearing MgSiO3 Postperovskite
Published: May 25, 2021 by JGR: Solid Earth
Authors: Gaurav Shukla, Kanchan Sarkar, Renata M. Wentzcovitch
We present ab initio (LDA + Usc) studies of high-temperature and high-pressure elastic properties of pure as well as iron-bearing (ferrous, Fe2+, and ferric, Fe3+) and aluminum-bearing MgSiO3 postperovskite, the likely dominant phase in the deep lower mantle of the Earth.
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.
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, ๏ฟผDebmalya Ray, ๏ฟผKanchan Sarkar, ๏ฟผMayank Kumar Dixit, ๏ฟผShankar 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.
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.
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, ๏ฟผRahul Sharma, ๏ฟผS. 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 HOMOโLUMO energy difference is also a minimum in each case.
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.
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.
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.
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.