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Research Activities

1. High performance computational (HPC) Lab

The vision behind first-principles condensed matter theory is to uncover all properties of a material to its underlying electronic structure including vibrational, thermodynamical etc. In principle this vision is embedded in density functional theory (DFT), which allows one to replace the complex many-body wave function by the electron density as the basic quantity of interest. Most of the study is limited to the ground state which allows to study structure, bonding, vibrational properties of solids, molecules, defects in solids, and nanoscale systems. Many-body perturbation theory allows one to also tackle the one-particle and two-particle excitations, i.e. the band structure and the optical properties. The challenge is to apply DFT to systems of ever increasing complexity.
In my research group, we apply DFT to a variety of interesting novel materials systems. We look for experimental data/collaboration with experimentalists to understand these materials properties, sometimes predicting new materials with desirable properties. Further sometimes, we trying to solve the puzzles posed by experimentalist in terms of characterisation techniques, such as identifying defects are responsible for specific experimental signatures in photoluminescence, etc. We mostly use most of the time Vienna Ab initio Simulation Package (VASP) however our group is also acquainted with the full-potential linearised augmented plane wave (FP-LAPW) and Full potential Local Orbital method (FPLO). Moreover any full potential methods are computational demanding. To study phonons, we also use density functional perturbation theory implemented in phonopy.


2. Vibrational Spectroscopy Lab

Vibrational Spectroscopy Research Group at Applied Physics Department, M.J.P. Rohilkhand University, Bareilly is led by Prof. Archana Gupta. We have a variety of research interests with a focus on vibrational spectroscopy techniques, Raman and infrared. Vibrational spectroscopy is used to study a very wide range of sample types and can be carried out from a simple identification test to an in-depth, full spectrum, qualitative and quantitative analysis. Samples may be examined either in bulk or in microscopic amounts over a wide range of temperatures and physical states (e.g., gases, liquids, latexes, powders, films, fibres, or as a surface or embedded layer). Vibrational spectroscopy has a very broad range of applications and provides solutions to a host of important and challenging analytical problems. The laboratory supports analysis of vibrational spectral fingerprints mainly from polymers, non-linear optical (NLO) and pharmaceutical samples. The experimental spectroscopic data is analyzed theoretically by Density Functional Theory (DFT) method.
The development of NLO materials for device applications requires a multidisciplinary effort involving both theoretical and experimental studies. Theoretical calculations offer a quick and inexpensive way of predicting the NLO properties of the materials. Quantum chemical calculations have made an important contribution to the understanding of the electronic polarization underlying the molecular NLO processes and the establishment of structure-property relationship. NLO behavior is investigated by the determination of the electric dipole moment, mean polarizability, anisotropy of polarizability, first and second order hyperpolarizabilities. These are important parameters to check the real time application of NLO compound and can be practically realized in experiments.
During the pre-formulation stage of drug development, a great number of characterization methodologies can be employed and each has its associated utility and function for the physical characterization of drug substance. Structure and spectroscopic features of pharmaceuticals are studied along with reactivity parameters using experimental techniques and tools derived from quantum chemical calculations. The global reactivity indices such as electron affinity, ionization energy, chemical potential, electro negativity, hardness and softness are calculated for interpreting and predicting diverse aspects of chemical bonding and reaction mechanism whereas Fukui functions, local softness and local philicity indices are employed to probe site selectivity of molecules. Estimation of biological effects, toxic/side effects are made on the basis of prediction of activity spectra for substances (PASS) prediction results and their analysis by Pharma Expert software. Docking simulations are done in order to get an insight into ligand–receptor interactions and to find the best orientation of the ligand which would form a complex with overall minimum energy.

3. Experimental High Energy Physics & Nano science and Technology Lab

3.1 Experimental High Energy Physics

Nuclear emulsion technique is a versatile instrument to detect charge particles. It is not only able to counting the charge particles but also provide information about mass energies and moment of particles and their modes of interactions. High energy nucleus-nucleus interactions at relativistic energies provide us nuclear matter under extreme conditions of temperature, pressure and density, which may cause some new nuclear phenomenon like nuclear shock waves, anomalous. One of the most exciting motivations of the study of mechanism of relativistic high energy nucleus nu-cleus interaction is to find out possibility of nuclear equation of state at extremely high densities, tem-peratures and pressures as well as the search for the the phase transition nuclear matter in to some ab-normal super dense state of matter like pion condensates, density isomers and quark gluon plasma. Further, the study of such a state would help us in answering some of the cosmological questions be-cause formation of quark gluon plasma is visualized to take place in collapsing states. Hence the creation of fluctuation in the early universe could be explained by studying the formation and properties of quark gluon plasma. It is reported that the density of nuclear matter becomes 3 to 4 times during these relativ-istic collision. Therefore if they exist at these densities, pion condensation and quark matter may play a key role in investing the properties of these highly compressed stellar objects. The relativistic heavy ion collisions probably provide the only means of simulating these extreme conditions of temperature, pres-sure and density in the laboratory Therefore, we are in the process of through study of the mechanism of multiparticle production in high energy nucleus-nucleus interaction at relativistic energies.

3.2 Nanoscience and Technology

Nanoscience and nanotechnology are at the forefront of modern research. The fast growing economy in this area requires experts who have an outstanding knowledge of nanoscience in combination with the skills to apply this knowledge in new products. Nanoscience refers to the study, manipulation and engineering of matter, particles and structures on the nanometer scale (one millionth of a millimeter, the scale of atoms and molecules). Important properties of materials, such as the electrical, optical, thermal and mechanical properties, are determined by the way molecules and atoms assemble on the nanoscale into larger structures. Moreover, in nanometer size structures these properties often different then on macroscale, because quantum mechanical effects become important. Nanotechnology is the application of nanoscience leading to the use of new nanomaterials and nanosize components in useful products. Nanotechnology will eventually provide us with the ability to design custom-made materials and products with new enhanced properties, new nanoelectronics components, new types of “smart” medicines and sensors, and even interfaces between electronics and biological systems. Materials Science and Engineering is at the heart of Nanotechnology whether it leads to advances in electronics and quantum computing, bioengineering, mechanical engineering, or other disciplines. So we are in the process of synthesizing the nanomaterials by some chemical technique and estimat-ing the electrical, optical, optoelectrical and magnetic properties of synthesized nano materials.