Strategic · Open · Non-Binding · Annually Revisable
Five-Year Research Roadmap
Period 2026 – 2031 (1405 – 1410 Solar Hijri)
This document provides a strategic framework for guiding research activities over the five-year period 2026–2031 (1405–1410 Solar Hijri). Its purpose is to establish a coherent, realistic, and evaluable scientific trajectory for developing existing capacities in theoretical and computational condensed matter physics, training independent researchers, organizing computational and data infrastructures, and gradually expanding the scope of theoretical and computational materials physics research. The success of this roadmap is not measured by predetermined numbers of publications or grants, but by the quality of scientific questions, the depth of physical analysis, the reproducibility of results, the training of human capital, and the creation of sustainable capacity for subsequent periods.
This roadmap is grounded in the documented expertise and track record in computational condensed matter physics and theoretical research, strongly correlated systems (Physical Review B 113, 155125 (2026)), nanostructures (Nanoscale Research Letters 7, 488 (2012)), magnetic materials, calculations of physical properties of materials (Scientific Reports 16, 11409 (2026)), hyperfine interactions and electric field gradients (EFG) (Physical Review B 75, 205130 (2007)), and the gradual integration of many-body theories such as DFT and DMFT (Physical Review B In Press (2026)) together with Materials Informatics and the purposeful use of artificial intelligence methods (Scientific Reports 15, 15573 (2025)).
Available computational tools and methods—including DFT and its extensions, WIEN2k, BoltzTraP, Wien2Wannier, BerryPI, PhonoPy, and DFT+DMFT— are treated as components of an open toolbox. Future directions will not be constrained to any single code or method. The choice of computational approach is determined by the nature of the problem, the required accuracy, and the feasibility of validation.
By the end of the period, the vision is the formation of a sustainable theoretical and computational research core (Spring Workshop 2012) capable of investigating physical problems of nanomaterials using quantum methods and first-principles calculations; accompanying computational results with deep physical analysis (Editor’s Choice 2019), appropriate theoretical frameworks, and reproducible evidence; establishing continuous research capacity in strongly correlated systems (Journal of Rare Earths 36, 1106 (2018)), nanostructures (RSC Advances 5, 23320 (2015)), magnetic materials (Journal of Applied Physics 108, 073531 (2010)), elastic properties, transport, phonons, and phonon entropy; employing data-driven methods, Materials Informatics, and AI/ML for screening and pattern discovery; organizing data, codes, inputs, outputs, and research experiences in a standardized and reusable manner; and transforming graduate students into independent, critical researchers proficient in computational methodology and physical analysis.
Quantum materials physics and correlated systems · Nanostructures · Magnetism and hyperfine interactions (Sci. Rep. 6, 31734) · Connection to Mössbauer spectroscopy (PRB 66, 195103) · Transport, thermoelectric, and electronic properties (Sci. Rep. 12, 663)
Phonons, thermodynamics, and entropy · Materials Informatics and AI/ML · Linking DFT with effective models, Wannier functions, and Berry phase (Sci. Rep. 16, 11409)
Linking condensed matter physics with thermodynamic and entropy concepts in cosmology and gravity contexts
In each year, a maximum of two Master’s students and one PhD student is proposed. Over the five-year period, two to three postdoctoral researchers may be considered on a case-by-case and conditional basis. These figures serve solely as planning guidance and create no commitment for definite admission or quantitative outputs.
The primary focus is on establishing research order, consolidating ongoing and unfinished projects, standardizing folder structures and file naming, defining templates for recording computational parameters, training new students in the fundamentals of first-principles calculations and data analysis, and defining low-risk, defensible pathways. Projects are primarily defined within the core pillars (electronic structure, magnetic and transport properties). Drawing on the capacity created by the approved project of the Iran National Science Foundation (Optimization of advanced materials through rare-earth substitution and improvement of electrical and magnetic properties), the organization and completion of work related to rare-earth ion substitution in perovskites, the role of charge compensation via vacancies (PCCP 25, 3986 (2023); RSC Adv. 5, 55088 (2015)), preservation of spontaneous polarization together with strong local moments (PRB 106, 115205 (2022); PRB 113, 155125 (2026)), extraction of crystal-field parameters, and investigation of heavy-fermion systems (Sci. Rep. 15, 15573 (2025)) are also enabled within low-risk, defensible pathways.
While deepening studies of electronic, magnetic, optical, thermoelectric (RSC Adv. 9, 36182 (2019)) and elastic properties (Mater. Chem. Phys. 312, 128590 (2024)) across diverse systems without locking onto a single case, a data-driven layer is introduced gradually. Construction of an internal database from existing computational results, training in scientific programming and data analysis, and limited use of simple, interpretable machine-learning models for initial screening are placed on the agenda. AI/ML retains its role as a servant of physics (Sci. Rep. 15, 15573 (2025)), and every data-driven result is evaluated against physical criteria and independent calculations.
Building on the capacity of the approved project of the Iran National Science Foundation in the domain of lead-free germanium-based perovskites and the role of doping in polar-phase stabilization, optional and problem-driven exploration of this pathway is enabled within the existing computational framework. The axis of correlated and complex systems is strengthened. The link between EFG and hyperfine experience (RSC Adv. 5, 37592 (2015); Intermetallics 91, 95 (2017)) and new questions is established, and the study of the role of phonons and thermodynamic properties in stability and phase transitions (Sci. Rep. 12, 663 (2022); J. Alloys Compd. 690, 942 (2017)) is developed. Optional exploration of basic photonic-crystal concepts is also possible, provided a suitable student and a clear problem exist, and the condensed-matter core remains defensible.
Drawing on the capacity of the approved leading project of the Iran National Science Foundation, optional and problem-driven exploration of the design of color centers as solid-state single-photon sources (employing crystal-field theory, DFT, and message-passing neural networks) for quantum-information applications is enabled. Data-driven tools, effective models, and interpretive methods are used in combination with DFT and phonon/thermodynamic analysis to produce a more coherent scientific narrative and to elevate the quality of student writing, presentation, and defense. Developmental pathways such as superconductivity, and the optional horizon linking condensed matter with cosmological thermodynamics, remain open only when real capacity exists.
The five-year experience is converted into sustainable procedures, a coherent database, reproducible protocols, and continuable research lines. Research lines are evaluated, the database is completed and maintained, a standard computational and reproducibility guide is prepared, sustainable capacities and areas requiring revision are identified, and the roadmap for the subsequent period is formulated on the basis of real data.
These figures represent a logical capacity ceiling and create no commitment for definite admission or quantitative outputs.
Project status is reviewed periodically. New axes are introduced into the program only after capacity assessment. At the end of each year, a short report of lessons learned and proposed adjustments is prepared. The roadmap for the subsequent period will be formulated on the basis of actual experience.