Department of Physics, Rajju Bhaiya Institute, VBSPU, Jaunpur

Heartiest congratulations to Mr. Praveen Singh and Ms. Jyotsana Chauhan on the successful submission of your PhD thesis with the title "Ultrasonic and Thermophysical Investigations on Condensed Materials" and "Study of Ultrasonic, Mechanical and Thermal Properties of Solid materials and Nanofluids" respectively. This remarkable achievement reflects your dedication, perseverance, and passion for research.
The Department of Physics also extends its sincere appreciation and best wishes to the supervisor, Prof. Devraj Singh, for his invaluable guidance, constant support, and mentorship throughout this journey. Such accomplishments are a testament to both the scholars’ commitment and the supervisor’s dedication to academic excellence.
The Head of the department and all the faculty members take immense pride in your success and wishes you both a bright and fulfilling future ahead. May this milestone be the beginning of many more achievements in your academic and professional careers.

https://youtu.be/8E0WU8TUROE?si=t9HEK2p5s2naDNnP

Lecture 1.2: Expectation value in Quantum Mechanics #quantumphysics #physicalchemistry #physics In Quantum Mechanics, the expectation value represents the average result that would be obtained from measuring a physical quantity many times on identically...

The heartfelt congratulations to Dr. Mukesh Kumar Zope on successfully defending his Doctor of Science (D.Sc.) in Physics under the mentorship of Prof. Devraj Singh. This is a remarkable achievement and a testament to his expertise and commitment to the research field. All the faculty members of the department of physics wishing him to achieved the success in all his future endeavours.

Purvanchal University creates history - got place in QS ranking for the first time
The result of collective hard work and dedication of PU family: Prof. Vandana Singh
Jaunpur. Veer Bahadur Singh Purvanchal University, Jaunpur has recorded a historic achievement in his academic journey. The university has been ranked in the world-renowned QS (QS) ranking system for the first time. The university secures 397th place in South Asia's rankings, while it joins the 1200-1400 band in the Asia-level rankings.
Professor Vandana Singh, the Chancellor of the University, expressed happiness on this achievement, said that this success is the result of collective hard work, dedication and outstanding academic approach of the entire university family. "This achievement is the result of the united hard work of teachers, seekers, staff and students of the university." It is now our responsibility to strengthen ourselves on the standards of quality, innovation and global competition. ”
The university has taken many steps in recent years to give new direction to teaching, research and innovation. These are the key to setting up new research labs, participation in in international research projects, collaboration with industries and encouraging quality-based publications. The university has also contributed remarkably to the fields such as sustainable energy, health sciences, social sciences and nanotechnology.
This achievement is a pride not only for the university, but also inspiring for the entire eastern region. The university administration said that in the coming years special attention will be given in the field of international cooperation and research quality to strengthen the position in the upcoming rankings.

🎉 Proud Moment for VBSPU! 🎉
Our University has achieved its first-ever QS Ranking!
🏅 QS South Asia Ranking: 397
🌏 QS Asia Ranking: 1200–1400 band

Heartiest congratulations to our Hon’ble Vice-Chancellor Prof. Vandana Singh, coordinator, QS Ranking, Faculty Members, Students, and Staff for this remarkable achievement.

In research and development, particularly in material development, challenges arise regarding the time and cost of experiments and securing human resources. In this context, simulation-based approaches using computational chemistry are receiving attention. Specifically, DFT (Density Functional Theory), which calculates electronic states based on quantum mechanics, offers a balance between computational cost and accuracy, and its application in research and development is expanding.

In this article, we will provide a clear explanation of representative software for performing DFT calculations, including selection criteria, compatible visualization tools, and the actual calculation process. Finally, we will briefly introduce a comparison with high-speed calculations using our product, “Matlantis”.

DFT Software Selection Guide

There are various types of software capable of performing DFT calculations, and it is essential to select the appropriate software to achieve the desired computational results. This guide provides an overview of the fundamental considerations for selecting DFT software, including the target materials, desired physical properties, computational environment, and budget.

Target material system

The choice of standard computational methods in DFT calculations depends heavily on the specific material system under investigation. Therefore, it is necessary to determine in advance whether your target material is a "solid system" or a "molecular system". These can be roughly classified as follows.

“Solid systems” include solids such as metals and semiconductors, as well as amorphous materials and solutions with aggregated structures. Assuming the input structure is periodically repeated (periodic boundary conditions) makes calculations for infinitely large systems possible. If you want to calculate the electronic states or physical properties of a collection of atoms or molecules, select DFT software designed for solid systems.

“Molecular systems” refer to molecules such as water (H₂O) or methane (CH₄), as well as molecular clusters formed by their interactions. Although these systems are typically treated in a vacuum, calculations considering solvent effects are also possible. For applications such as calculating the properties of individual molecules or the reactions of homogeneous systems with high precision, molecular system-oriented DFT software is more suitable.

Target physical properties and phenomena

Then, you need to figure out the specific properties you want to calculate. In general, any property related to electronic states can be evaluated through DFT calculations.

It is vital to compare calculated properties with experimental data to ensure their validity. Given that different software packages support varying sets of properties, it is crucial to verify beforehand if your chosen software is compatible with the experimental data you have available.

The table below lists common characteristics and phenomena that can be addressed by DFT calculations, along with representative examples of the results obtained.

Characteristic/Phenomenon for Calculation Example of calculation results
Structural Properties- Lattice constant, Surface structure, Equilibrium geometry, Volume, Density
Electronic Properties- Band structure, Density of states, Molecular orbitals, Partial Charge, Dipole moment
Thermodynamic Propertie- Specific heat, Heat capacity, Boiling point, Melting point, Formation energy, Surface energy, Free energy
Transport Properties- Electrical conductivity, Diffusion coefficient, Thermal conductivity, Viscosity
Response functions and optical properties- Elastic constants, Dielectric constant, Magnetic moment, Phonons, Molecular vibrations, UV-VIS absorption wavelength and intensity
Chemical Reactions- Reaction energy, Activation energy
While in theory, DFT can address many experimental properties linked to electronic states, it's important to recognize that practical application might be limited for certain time and spatial scales. Realistically, the upper bounds for time and spatial scales accessible via DFT calculations are typically on the order of nanoseconds and nanometers, respectively.

Viewer Options

Performing DFT calculations necessitates three-dimensional coordinates of the target system as input. While structures can sometimes be sourced from public databases or existing literature, structural modeling becomes essential if they are not readily available. Furthermore, DFT calculation outputs are typically presented in numerical, text-based formats. Depending on the complexity of the calculation, these outputs can be tens of thousands of lines long. This makes it hard, especially for beginners, to find the relevant information.

To address this problem, "viewers", which are visualization software, are widely employed. Many viewers also incorporate structure modeling functionalities, commonly used for constructing complex molecules or surface adsorption systems. Official viewers, when compatible with the DFT software, can directly retrieve and display information such as energy and charge from the output files. These tools are particularly effective for visualizing data like structures, molecular orbitals, and vibrations, which are hard to interpret from raw numerical data alone.

A variety of viewers exist, and it is crucial to select one that is compatible with your chosen DFT software. Viewers differ in their visualization capabilities, features, usability, support systems, and pricing (paid or free), making it important to review these aspects prior to implementation.

Available Environments and Resources

Before undertaking DFT calculations, it is critical to assess your available computational resources, including your computer hardware and overall computing environment. While calculations of smaller target systems can be performed on standard personal computers, dedicated computing machines are generally preferred for more extensive operations.

However, acquiring a new dedicated computing machine involves substantial upfront costs, the need for physical space, environmental considerations like power and cooling, and the requirement for specialized expertise and personnel for system setup and maintenance.

Moreover, calculations involving a large number of atoms (electrons) or those requiring high precision can significantly increase the computational load, with single calculations potentially taking several weeks. Consequently, limitations in computational resources often restrict the number of trials, posing a significant hurdle in research and development.

In recent years, alternative solutions have emerged to address computational resource constraints, including cloud services for computational environments and AI-driven technologies to accelerate calculations. For example, our cloud-based service, “Matlantis”, eliminates the need for infrastructure setup and utilizes machine learning for high-speed calculations, making it a valuable solution adopted in many research groups.

TIFR is an autonomous Research Institute under the Department of Atomic Energy, Government of India. It is also a "Deemed-to-be University" recognized by the University Grants Commission, offering PhD and Integrated MSc-PhD programs in Physics, Chemistry, Biology, Mathematics, Computer Science & Learning, Information and Data Science, Science Education, and an MSc program in Wildlife Biology and Conservation.

The Royal Swedish Academy of Sciences has decided to award the 2025 in Physics to John Clarke, Michel H. Devoret and John M. Martinis “for the discovery of macroscopic quantum mechanical tunnelling and energy quantisation in an electric circuit.”

Quantum mechanics allows a particle to move straight through a barrier, using a process called tunnelling. As soon as large numbers of particles are involved, quantum mechanical effects usually become insignificant. The laureates’ experiments demonstrated that quantum mechanical properties can be made concrete on a macroscopic scale.

In 1984 and 1985, John Clarke, Michel H. Devoret and John M. Martinis conducted a series of experiments with an electronic circuit built of superconductors, components that can conduct a current with no electrical resistance. In the circuit, the superconducting components were separated by a thin layer of non-conductive material, a setup known as a Josephson junction. By refining and measuring all the various properties of their circuit, they were able to control and explore the phenomena that arose when they passed a current through it. Together, the charged particles moving through the superconductor comprised a system that behaved as if they were a single particle that filled the entire circuit.

This macroscopic particle-like system is initially in a state in which current flows without any voltage. The system is trapped in this state, as if behind a barrier that it cannot cross. In the experiment the system shows its quantum character by managing to escape the zero-voltage state through tunnelling. The system’s changed state is detected through the appearance of a voltage.

The laureates could also demonstrate that the system behaves in the manner predicted by quantum mechanics – it is quantised, meaning that it only absorbs or emits specific amounts of energy.

“It is wonderful to be able to celebrate the way that century-old quantum mechanics continually offers new surprises. It is also enormously useful, as quantum mechanics is the foundation of all digital technology,” says Olle Eriksson, Chair of the Nobel Committee for Physics.

The transistors in computer microchips are one example of the established quantum technology that surrounds us. This year’s Nobel Prize in Physics has provided opportunities for developing the next generation of quantum technology, including quantum cryptography, quantum computers, and quantum sensors.

Physics: The language of Universe

Nobel Prize in Physics | DD India Awarded by the Royal Swedish Academy of Sciences, the Nobel Prize in Physics honors discoveries that transform our understanding of the universe—from X-rays ...

The 2025 Nobel Prize in Medicine was awarded to Mary E. Brunkow, Fred Ramsdell, and Shimon Sakaguchi for discovering how regulatory T cells (T-regs) maintain the body’s immune balance and prevent it from attacking itself. Their work revealed the key role of the FOXP3 gene in controlling immune tolerance.

Heartiest congratulations, Bhupendra, on your outstanding achievement of securing the Gold Medal in M.Sc. Physics from department of Physics, Prof. Rajendra Singh (Rajju Bhaiya) Institute of Physical Sciences for Study and Research VBS Purvanchal University Jaunpur . Your determination and passion for learning have truly paid off. Wishing you great success ahead in your academic and professional journey.