RESEARCH OVERVIEW

Research

My main research activity is focused on theoretical and computational condensed matter physics, primarily studying the electronic structure of atoms, molecules, and solids employing density functional methods, machine learning, and high-throughput techniques. We are involved in developing methods and scientific software. Materials design, including computing electronic, magnetic, and structural properties and responses from first principles using density functional theory and other suitable quantum many-body techniques, is the primary part of my research. My studies contribute to the exciting field of computational material science that covers all the emerging multidisciplinary fields and brings together the priority areas of condensed matter physics, materials sciences, and computer science.

The scientific research I performed had a great impact on the scientific community based on the outcomes. The overall goal and far-reaching consequences of my research are to understand the potential material functionalities including the bulk to two-dimensional nanoscale solids, ab-initio structure prediction, the study of structural phase transition, novel properties of solids, engineer and understand the fundamental as well as functional material properties of wide classes of quantum systems by developing accurate density functional methods. The methods I developed can be used for next-generation electronic, optoelectronics, renewable energy-efficient systems generation, and quantum information applications development. I am also enthusiastic to explore several new fields of many-body physics within and beyond density functional approaches. My development methodologies of research can be further used by many-body physicists and experimentalists to understand the new physical properties of emerging systems.

Vision

I aim to transfer the experimental and practical material research into the first principal based model by using proper approximations that rely on microscopic to macroscopic dimensionality. The main vision of my research is based on the computation realization of the material properties and manipulating the electronic structure from proper understanding that having societal benefit, e.g. in electronics, device, and energy-related problems.

My Brief Research Overview:

Simulation Techniques: Density Functional Theory, Electron-Phonon Interaction, Wave function the ory, Many-Body Perturbation Theory, Classical force fields, Kinetic simulations, Electronic structure theory, Quantum Materials, Tight-Binding Calculations, Model Hamiltonian, High-Throughput, DMRG, DFT+DMFT, AI, & Machine Learning for Quantum Materials
Application Areas: Theory, Modeling, and First-principle Simulations of Condensed Matter and Computational Materials Science, and Quantum Materials (Topological materials, 2D Quantum Materials, Magnetism, Thermoelectric, Skyrmions, Exciton, Electron-Phonon Interaction and Collective Excitations, Raman Spectroscopy, Surface Physics, Multiferroics, Nanomaterials, Spin-defect, Qubit, Quantum Information, Exciton Physics, & Light-matter interactions, Homogeneous and Heterogeneous Catalysis, Quantum, Spin Electron Liquid catalysis, Clean Energy, Energy Storage Devices, & STM)
Experimental and First-Principles Investigations: Properties of new experimental Functional Materials, Electronic Structure Calculations and Experimental Spectroscopy (Raman and Excited-state) of Transition, Metal Compounds, Magneto-Optical effect, Topological properties of Quantum Materials, 2D Magnetism, 2D Materials & Heterostructures, Excited-State Properties of Realistic Materials, Superconducting Materials, and non-linear phenomena of quantum materials

My recent research activities are as follows:

1) Methods, Simulation Techniques, Algorithm Development, and Implementation:

I have developed and applied first-principles and many-body methodologies tailored for quantum materials. The computational frameworks and algorithms employed and advanced in my research include: Density Functional Theory (DFT), including hybrid and advanced exchange–correlation functionals, Time-Dependent Density Functional Theory (TDDFT) for excited-state and optical properties, Many-Body Perturbation Theory (MBPT), including GW and Bethe–Salpeter Equation (BSE) approaches, Wave-function-based electronic structure methods, such as MP2 and CCSD, Quantum transport theory within first-principles and Green’s function frameworks, Tight-binding methods and model Hamiltonians for low-energy effective descriptions, Dynamical Mean Field Theory (DMFT) for strongly correlated systems, Density Matrix Renormalization Group (DMRG), exact diagonalization, and Quantum Monte Carlo (QMC) for correlated low-dimensional systems, Maximally localized Wannier functions for constructing effective Hamiltonians and interpolating electronic properties, First-principles electron–phonon interaction calculations, Ab initio and classical molecular dynamics simulations, Artificial intelligence, machine learning techniques, and high-throughput computational workflow for materials prediction and accelerated electronic-structure modeling.

My contributions include methodological refinement, workflow development, and algorithmic implementation within commercial, open-source, and in-house electronic structure codes. These efforts have enabled scalable simulations of correlated materials and facilitated the integration of many-body techniques with high-throughput and data-driven approaches.

Important recent publications/Communications:

(1) Accurate surface and interfacial properties from a nonempirical range-separated dielectric-dependent hybrid functional, A. Ghosh, S. Jana, D. Rani, S. Smiga, and P. Samal , Phys. Rev. B (Accepted) [In press] (2026).

(2) Advancing excited-state properties of two-dimensional materials using a dielectric-dependent hybrid functional, A. Ghosh, S. Jana, M. Hossain, D. Rani, S. miga, and P. Samal, Ś, Smiga, Phys. Rev. B 112, 045128 (2025) [Editors’ suggeestion]

2) Application Areas: Theory, Modeling, and First-Principles Simulations

In my research, I performed spans a broad spectrum of condensed matter and computational materials science, with emphasis on quantum materials and functional systems. Key application areas include: Topological materials, including topological insulators, semimetals, and correlated topological phases, Two-dimensional quantum materials and van der Waals heterostructures, (Alter-)Magnetism, 2D magnetic materials, Skyrmions and chiral spin textures, Thermoelectric materials and transport phenomena, Exciton physics, collective excitations, and light–matter interactions, Electron–phonon coupling and phonon-mediated phenomena, Multiferroics and magnetoelectric coupling, Nanomaterials and surface physics, Spin defects, qubit platforms, and quantum information materials, Homogeneous and heterogeneous catalysis, Clean energy materials and energy storage devices, Scanning tunneling microscopy (STM) simulations and surface spectroscopy. These studies integrate ab initio electronic-structure methods with model Hamiltonians and multiscale simulations to establish structure–property relationships and guide the design of next-generation functional materials.

Important recent publications/Communications:

(1) Activating Dzyaloshinskii-Moriya interactions in 2D Ti2Si through selective heavy-atom incorporation, D. Rani, G. Panda, S. Jana, and P. Samal ACS Applied Nano Materials (2026) [In press]

(2) Comprehensive First-Principles Study of Structural, Electronic, Mechanical, Optical, and Thermoelectric Properties of Fe-Based Half-Heusler Compounds, ACS Appl. Energy Mater., 8, 23, 17416–17430 (2025)

3) Experimental and First-Principles Investigation:

An important component of my research also involves close alignment with experimental observations through predictive first-principles calculations. I have contributed to the theoretical interpretation and prediction of properties in newly synthesized functional materials, including: Electronic structure and spectroscopic properties of transition metal compounds, Magneto-optical effects, nonlinear optical responses, light-matter interaction, and high-harmonic generation, Topological properties of quantum materials, Two-dimensional magnetism and van der Waals heterostructures, Catalysis, Excited-state properties of realistic materials via GW/BSE and TDDFT, Superconducting materials, Raman Spectroscopy, and electron-phonon coupling. By combining many-body theory with experimentally relevant observables, such as optical spectra, ARPES signatures, STM images, and transport coefficients, my work establishes a direct link between theoretical modeling and measurable quantities.

Important recent publications/Communications:

(1) Role of polar faces of ZnO on dye degradation, M. Chandra, S. Bhakta, A. Rath, S. Sahoo, D. Prasad Datta, S. Jana, P. Samal, and P. K. Sahoo J. Phys. Chem. C (2026) (To be submitted).

(2) Spin Hall Magnetoresistance in Pt and 2D Cr2Ge2Te6 (Pt/CGT) heterojuction, G. Ghorai, D. Rani, S. Jana, P. Samal, and P. K. Sahoo Physical Review B (2026) (To be submitted).

(3) Defect-induced Tunable Lattice thermal Conductivity in Si implanted TiSe2 crystals: A CDW Material, U. P. Sahoo, D. Rani, S. Jana, P. Samal, and P. K. Sahoo J. Phys. Chem. C (2026) (To be submitted).

(4) Discerning the Role of Cobalt Doping in Enhancing the Photocatalytic Efficiency of Bi4O5I2 Nanostructures: Insights from Integrated Experimental and DFT Studies, Reema Nayak, Rashmi Acharya, Kalyan Ghosh, Aishwarya Rath, Suman Mahakal, Subrata Jana, Pragnya P. Samal, Pratap K. Sahoo, and Prasanjit SamalACS Catalysis (2026) [Under Review]

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