List of Research Interests
Developing methods:
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Methods to calculate electrostatic energy of point particles or of
continuous charge density usually suffer from undesirable scaling or
poor parallelization.
Improving the existing methods or developing novel methods is of great
importance to a variety of scientists (in astronomy, biophysicists,
material scientists).
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A recurring problem in physics and chemistry experiments is the study of
an ionic material with slab like geometry, sandwiched between two parallel
metallic plates at two different electric potentials.
Commonly, such a configuration is encountered in solid oxide fuel cells
and batteries where an electrolyte is used between two electrodes as well as
in capacitors with a dielectric.
The efficient calculation of the electrostatic interactions of point particles
is not a trivial task.
We introduced an accurate and efficient method in which the problem is split into
two parts.
The following figure provides a schematic illustration of the method where the
electrostatic interaction of charged point particles confined by parallel metallic
plates (left) is split into two parts; a system of charged point particles with
free boundary condition in the z direction and periodic in x and y directions (middle)
and two parallel metallic plates with its corresponding boundary conditions (right).
- Fast potentials (Force fields) describing interaction between particles are frequently used in atomistic simulations. These potentials are supposed to be a reasonable approximation to the Born-Oppenheimer potential energy surface, that is not the case for many systems in many situations. Developing accurate force fields is a challenging task which prevails for more than three decades.
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Kelvin probe force microscopy is a technique to study surface of material
in atomic scale.
This technique has gained much attention in recent years because it is shown
that it can reveal details of surface which are usually not observed in
other atomic microscopes such as AFM and STM.
(figure from article A. Sadeghi et al, Phys. Rev. B 86 075407 (2012))
- Fuel cells, in particular Solid-oxide Fuel cells (SOFC), are becoming cheaper and more efficient and are one of the important options for producing clean electricity. Computational scientist are active in modeling materials for electrolytes used in SOFC.