NORTH CAROLINA STATE UNIVERSITY
DEPARTMENT OF PHYSICS
Nanoscale and Materials Simulations
Overview
The nanoscale and materials simulations group
investigates a wide range of topics including large
scale simulations of materials, bio-molecular
processes, semiconductors, nanotubes and related
nanoscale structures; quantum Monte Carlo
simulations; multiscale methods; quantum transport;
nanostructured materials; phase separation; ferrofluid
liquid-state theory; interfaces; diffusion pattern
formation; electronic properties of transition-metal
oxides and silicates.
The group benefits from many collaborations with
colleagues in several departments at NC State
University as well as many other universities and
research laboratories. The nanoscale and materials
simulations group is also an integral part of the Center
for High Performance Simulation at NC State which
.NC STATE Physics.
brings together faculty, postdocs, and students in the
College of Engineering and College of Physical and
Mathematical Sciences in electronic, atomic, mesoscale, and macroscopic simulation methods. The
Center for High Performance Simulation is directed
by Prof. Jerzy Bernholc in Physics and Prof. Keith
Gubbins in Chemical Engineering.
Faculty Members and Research Interests
Jerzy Bernholc
Prof. Bernholc is working in several subfields of
theoretical condensed matter, materials physics, and
biophysics. In the area of semiconductors, this
includes the theory of defects, impurities, diffusion,
semiconductor surfaces and steps, and surface optical
properties. In the emerging field of fullerenes, his
contributions include predictions of fundamental
properties of solid C60 soon after its discovery.
Another area of research is new methodology for
electronic structure calculations using advanced
mathematical techniques and massive parallel
computing. His current research focuses on nanoscale
science and technology, nano and molecular
electronics, energy storage mechanisms, the role of
transition metals in human metabolism and diseases,
and algorithms and methodology of high-performance
scalable parallel computing. (bernholc@ncsu.edu)
www.physics.ncsu.edu
Marco Buongiorno-Nardelli
Prof. Buongiorno-Nardelli investigates the application
of ab initio electronic structure techniques and highperformance computing to the theoretical physics of
materials. His research program is carried out in a
joint collaborative environment both at NC State and
Oak Ridge National Laboratory. Some of his recent
research topics include molecular electronics at the
nanoscale, quantum transport in molecules and
molecular materials, design of novel electronic
devices, physics and chemistry at interfaces and
surfaces, theoretical developments of ab initio
quantum transport, and DFT-based methods and
multiscale
computational
techniques.
(mbnardelli@ncsu.edu)
Christopher Roland
Prof. Roland explores the properties of nanoscale
materials and biomolecules. Recent topics include
methods for multiscale biomolecular simulations,
quantum transport in nanoscale devices; the dynamics
and biological function of certain biomolecules, and
the physics of nanotubes. Several recent studies
include pattern formation and strain-induced
instabilities in modulated systems, first-principles
calculations of capacitance in carbon nanotubes,
Schottky barriers in carbon and boron nitride nanotube
devices, and quantum transport through short
semiconducting nanotubes. (cmroland@ncsu.edu)
Lubos Mitas
Prof.
Mitas'
research
includes
many-body
computational methods for quantum systems, ab initio
calculations of electronic structure, fundamental
properties of many-body wavefunctions, variational
and quantum Monte Carlo methods, and the
theoretical prediction and analysis of new clusters,
molecules, and solids. Some of his recent work
includes structural properties of transition metal
oxides under pressure, electronic and atomic
structures of transition metal nanoparticles, theory of
pfaffian pairing wavefunctions, structure of fermion
nodes and nodal cells, excitations in silane and
methane
molecules,
silicon
nanoparticles,
ferromagnetism in hexaborides, and electron
correlations
in
carbon
rings.
(lubos_mitas@ncsu.edu)
Celeste Sagui
Prof. Sagui's research interests include statistical
mechanics, condensed matter theory and complex
systems, phase separation and nucleation processes,
computational biology and biomolecular simulations.
Recent work has focused on the accurate and efficient
treatment of electrostatics and free-energy methods
for large-scale biomolecular simulations.
Some
systems under study include structure and transitions
of nucleic aids and proteins, molecular and ion
solvation, modulated condensed matter systems for
nanotechnological applications, antibiotics and
metalloproteins. To explore the properties of these
systems, Prof. Sagui uses a range of computational
methods including quantum chemistry, density
functional theory, classical molecular dynamics, phase
field
models,
and
hydrodynamics.
(celeste_sagui@ncsu.edu)
Carbon nanotube aligned with atoms of a
graphite sheet exhibits good current flow
Three-dimensional slice of the 59-dimensional
node of electronic wavefunction of solid nitrogen
Further Information
Prospective students can contact any faculty member directly (see email addresses above) or the Graduate Program
office at py-grad-program@ncsu.edu.
.NC STATE Physics.
www.physics.ncsu.edu