Research Spotlight | Dr. Milen Kostov
A fundamental challenge in computational condensed matter physics/materials science is to obtain physical representations of real materials across the full range of length and time scales involved. In particular, the theoretical investigation of complex structures at the nanometer scale has become crucial in the development of novel technologies, and in the enhancement of our understanding of physics at the nanoscale level, where everyday solids and liquids change their properties dramatically, as the effects of quantum mechanics, atomic and molecular structure, and fluctuations compete. Computation is an integral part of modern science and engineering, and the ability to exploit its power is essential to a materials theorist. However, a successful model of a physical system draws on a balanced mix of analytically soluble examples, physical intuition and numerical calculations at different level of sophistication. The investigation of phenomena using complementary techniques that address different length and time scales is one of the most obvious routes to the theoretical prediction and design of materials properties.
Ab initio electronic structure calculations within the density functional theory provide the most accurate descriptions of real materials to date. Given today's massively parallel supercomputers, simulations of several hundreds of atoms over short timescales are possible. Classical potential approaches, such as molecular dynamics (MD) and Monte Carlo (MC) methods, are less accurate than ab initio and tight-binding methods, but can simulate hundreds of thousands of atoms over large timescales. To address even macroscopic timescales, kinetic MC simulations and/or integration of stochastic Langevin equations can be used, with the important parameters determined by the more accurate ab initio, tight binding or potential methods.
Central to our research is the development and application of multi-scale theoretical methods to investigate, predict, and explore novel phases of matter, materials properties and chemical reactions at the nanoscale. Our main goal is to provide, through calculations and analysis, valuable information that can guide experiments and open new vistas for scientific and technological development.
Within this objective, our research interests are:
- Nanoscience for clean energy technologies - the goal is to design and engineer active nanostructures for efficient H2 production from stoichiometric, thermoand hoto-electrochemical processes;
- Simulation-based design of novel nanomaterials - our effort is to devise theoretical and simulation approaches to study nano-building blocks, complex nanostrucures and nano-interfaces and to establish guidelines for molecular architecture design of novel nanomaterials;
- Tuning electronic and transport properties of nanoscale materials - our focus is towards understanding the intrinsic conduction mechanism in nanostructures;
- Novel phases of matter within nano-structured carbon - our goals are to explore adsorption and thermodynamic properties, quantum effects, novel phases and phase transitions of matter within nano-structured carbon materials.