We discuss a need to develop modern theory, significantly reducing number of approximations in calculations and explicitly taking into account conditions at which materials operate, and making accuracy of theoretical predictions comparable to or exceeding the experimental one. Indeed, ab initio electronic structure theory is known as a useful tool for prediction of materials properties. However, majority of simulations still deal with calculations in the framework of density functional theory with local or semi-local functionals carried out at zero temperature. We present new methodological solutions, which go beyond this approach and explicitly take finite temperature, magnetic, and many-body effects into account. In particular, we suggest a first-principles method, disordered local moments molecular dynamics, for calculations of thermodynamic properties of magnetic alloys, like steels, in their high-temperature paramagnetic state. Considering strongly anharmonic systems, like Zr-based alloys for nuclear energy applications, an accurate and easily extendable method to calculate their free energies, the temperature dependent effective potential method is offered.
Also we will discuss applications of the theory for a knowledge-based design of materials for industrial applications. Three main directions will be considered: (i) theoretically motivated materials design in direct collaboration with experiment and industry; (ii) systematic knowledge-based search for new materials using high-throughput combinatorial processing; (iii) computer experiment to assembling data bases of materials parameters allowing for user-friendly data-mining and accelerated materials design. Asuccessful realization of the program promises enormous benefits for materials science, industry and society. Our specific goal is to shorten by half development time for new materials. Our long term goal is to change an empirical paradigm for materials development, and to give the 3d millennium materials science truly powerful tool for accelerated materials design.