Nikolai Zarkevich
http://terpconnect.umd.edu/~zarkev
http://www.linkedin.com/in/zarkevich
Professional Summary
+ Experienced researcher, database designer, software developer
+ 10 years of C/C++ and Fortran development experience
+ 10 years of programming in UNIX/Linux/Mac OS X
+ Designed relational database schemas, implemented SQL, MySQL and Oracle
databases
+ Strong analytical and problem solving skills, resulting in scientific
discoveries
+ Effective communications in various audiences, strong publication and
presentation record
Computer Programming Skills
Used C++ and Fortran for research codes; MPI and openMP parallelization; csh
scripting.
Implemented databases in Oracle SQL and MySQL with PHP and Java/JDBC web
access.
Used HTML for web interfaces and XML for document encoding.
Made PowerPoint presentations. Wrote articles in LaTeX and Word.
Worked with Linux/Unix/Mac OS X and Windows 7/XP operating systems.
Education
Ph.D., Physics University of Illinois at Urbana-Champaign GPA=3.95/4 2003
+ Option Computational Science and Engineering (CSE)
M.S., Physics Moscow Institute of Physics & Technology 1996
+ Certificate Theoretical Physics, Training Center at JINR
Red Diploma
w/ distinction
B.S., Physics+Math Moscow Institute of Physics & Technology Cum Laude 1994
Grants
Principal Investigator (PI): computational grant "Quantum Chemistry of Energy
Materials" from
the National Science Foundation (NSF) on TeraGrid, 2009–2010.
PI: computational grant “Quantum Monte Carlo for Strongly Correlated Systems”
from the
NSF on TeraGrid, 2008–2009.
PI: computational grant “Materials for High-capacity Hydrogen Storage” from the
NSF at the
National Center for Supercomputing Applications (NCSA), 2006–2007.
2 Student conference travel grants from the University of Illinois: 2001 and
2002.
Travel grant from Pan-American Advanced Studies Institute (PASI), 2001.
2 student grants from G. Soros Foundation: 1994-95 and 1996.
Software Development and Implementation
• Oracle Database at UIUC: the Structural Database, http://data.mse.uiuc.edu:
SQL
• MySQL Database at BOSCH: Ab Initio Database of Atomistics (AIDA): MySQL, PHP
• Thermodynamic Toolkit (TTK) for parallel multi-scale computations: C++,
scripting
• CAMAC interface for the 3-meter magnetic spectrometer at the ITEP synchrotron:
C/C++
• Monte Carlo program for thermodynamic/statistical analysis of ordering in
alloys, Fortran
• Quantum Electron Simulation Toolbox (QUEST): software testing, Fortran
Honors & Awards
7 Certificates of Appreciation, Illinois Junior Academy of Science, 2001 –
2007.
Honor Society of Phi Kappa Phi, 2001.
Competitive Ability
Silver medal: 2nd place in the USA Open Competition in Brain Ring (1998).
Winner of 3 All-USSR Physics Olympiads: absolute 1st place (1988), 2nd (1989),
1st (1990):
• Ranking is 1st in the Soviet Union (293,047,571 people).
Initiatives & Leadership
Applied for grants, received grants, and served as a Principal Investigator.
Initiated collaboration between theorists and experimentalists to study silicon
surface.
Result: new type of linear defects on halogenated silicon surface is
discovered.
Designed and created the Structural Database. Leaded a group of students.
Result: the Structural Database is now available at http://data.mse.uiuc.edu/
Created a newspaper at Department of General and Applied Physics, MIPT.
Result: ФОПФ-газета:
http://www.dgap.mipt.ru/students/DGAP-newspaper/
Developed a thermodynamic toolkit for parallel supercomputing.
Result: TTK software.
Co-advised a Ph.D. graduate student in Materials Science and Engineering, UIUC.
Results: TTK enhancement and journal publications with Teck Tan.
Organizational work
Organizer of the Summer School on Computational Materials Science (Urbana, IL)
in 2005.
Organizer of Science Olympiads for schoolchildren from high and middle schools
since 1991:
• Materials Science section of Illinois Science Olympiad in 2001-2007.
• Bottle Rockets section of Illinois Science Olympiad (USA) in 2000.
• MIPT winter Olympiads in Physics and Mathematics in 1992-1996.
• Moscow Regional Physics Olympiad, Khimki, Moscow Region, 1991.
Teaching Experience
Introduction in General Relativity – an introductory undergraduate class, UIUC.
Electricity and Magnetism – an undergraduate physics core class, Physics, UIUC.
Atomic Scale Simulations – an interdisciplinary class in MSE/Physics/CS, UIUC.
Mathematics and Physics for high-school students, MIPT School of Physics &
Technology.
Professional Employment
Affiliate University of Maryland, College Park, MD
04/2010-now
Research Associate Materials Science & Engineering Department,
University of Maryland, College Park, MD
03/2009-03/2010
Research Engineer BOSCH Research Center, Cambridge, MA
08/2008-02/2009
Research Scholar Computer Science and Physics Departments,
University of California, Davis, CA
07/2007-07/2008
Research Associate Materials Science & Engineering Department,
University of Illinois at Urbana-Champaign, IL
07/2003-06/2007
Teaching Assistant/Research Assistant,
Physics Department, University of Illinois at Urbana-Champaign, IL
08/1997-06/2003
Research Scientist,
Bogoliubov Laboratory of Theoretical Physics,
Joint Institute for Nuclear Research, Dubna
01/1995-07/1997
Research Assistant (undergraduate),
Alikhanov Institute of Theoretical and Experimental Physics (ITEP),
10/1993-12/1994
Teacher of Physics & Mathematics,
MIPT School of Physics and Technology at
Moscow Institute of Physics & Technology
01/1991-06/1996
Editorial Service
Editor Central European Journal of Physics, Versita 05/2008-now
Referee Physical Review series, American Physical Society 1999-now
Nikolai Zarkevich • zarkev@gmail.com 3
PROFESSIONAL RESEARCH EXPERTISE
Quantum Chemistry of Energetic Materials
Studied electronic and structural defects in primary explosives by quantum
physics/chemistry methods, using VASP, Gaussian, and NWChem codes. Found a new
lower-energy pathway for creating electronic excitations assisting initiation
process in energetic materials.
Applied for and obtained a computational grant from NSF, served as Principal
Investigator.
Li-ion Battery Materials for the Energy Applications
Proposed improved cathode materials for rechargeable batteries. Implemented a
database in MySQL with a web interface in HTML+PHP for internal use in BOSCH.
Calculated voltages of battery materials. Submitted invention disclosures for
patenting.
Quantum Monte Carlo for Strongly Correlated Systems
Combined quantum Monte Carlo (QMC) with density-functional theory (DFT) to
address systems with strongly correlated electrons. Used determinant QMC on a
lattice. Calculated spectral functions using maximal entropy continuation
(MaxEnt) code. Compared predictions to
the experimental X-ray scattering data. Exemplified this approach on a high-Tc
superconductor. Participated in development and testing of QUantum Electron
Simulation Toolbox (QUEST). Obtained a computational grant from the NSF on the
TeraGrid (a distributed supercomputing
infrastructure integrating 1+ petaflop of computing capability and 30+ petabytes
of data storage).
Advanced Materials for the Energy Storage
Conducted first-principles atomistic simulations of the Li-based materials for
hydrogen storage. Suggested a new method for addressing molecular substances,
which dramatically improves the
accuracy of predicted enthalpies of chemical reactions, needed for chemical
engineering. Constructed pressure-temperature phase diagrams by solving Gibbs
equation. Proposed a method for eliminating poisoning in hydrogen-storage
materials by sacrificial doping.
Obtained a computational grant from NSF at National Center for Supercomputing
Applications. Co-advised a graduate student in Materials Science & Engineering
Department. Leaded a group of Computer Science (CS) students implementing a web
interface in Java.
Implemented a database in Oracle SQL.
Computational Thermodynamics
Developed a multi-scale method based on the cluster expansion for predicting
thermodynamic properties of disordered materials. Combined DFT-based ab initio
electronic-structure calculations with Monte Carlo thermodynamic modeling to
study alloys, crystals, precipitates, surfaces, and defects. Implemented a
lattice Monte Carlo program.
RESEARCH ACCOMPLISHMENTS
Methods
First-principles electronic-structure calculations
Experienced in ab initio calculations for energy materials, alloys,
semiconductors, nano-clusters, molecular substances, and complex materials. Used
several electronic-structure codes, including
VASP, Gaussian, NWChem, ABINIT, Quantum Espresso, SIESTA, and a KKR code
combined with coherent potential approximation (CPA) for addressing disorder.
Addressed bulk materials, surfaces, defects, molecules and nano-clusters in
vacuum and on a substrate.
Thermodynamic simulations
Performed Monte Carlo and Molecular Dynamics (MD) simulations, calculated atomic
structure and ordering, found phase transitions, constructed phase diagrams, and
predicted thermodynamic properties.
Multi-scale modeling
Developed a multi-scale method based on the cluster expansion for predicting
thermodynamic properties of partially disordered materials. This method combines
DFT-based ab initio electronic-structure calculations with Monte Carlo
thermodynamic modeling and can be used to study crystals, precipitates, surfaces,
and defects. I applied it to alloys and surface defects.
Optimal Cluster Expansion method
Improved the cluster expansion method to allow accurate thermodynamic
predictions. An alloy Hamiltonian can be presented in terms of inter-atomic
interactions and corresponding cluster correlation functions. Truncation of an
infinite basis in this Hamiltonian was a problem. I suggested an optimal
truncation method based on minimization of the predictive error, allowing
thermodynamic predictions with desired accuracy.
Quantum Monte Carlo
Combined quantum Monte Carlo (QMC) with density-functional theory (DFT) to
address layered systems with strongly-correlated electrons. Used determinant QMC
on a lattice. Calculated spectral functions using maximal entropy continuation
(maxent) code, compared predictions
directly to the X-ray scattering data. Exemplified this approach on the high-Tc
superconductors and Hubbard model.
Novel methods
Invented and developed novel methods, approaches, and algorithms:
• Optimal truncated cluster expansion method used for multi-scaling;
• Data format for the universal information integration in the Structural
Database;
• Quick estimate of halogen interactions on silicon surface from energy
scaling;
• Rapid design estimate of phase transition temperatures in alloys;
• Predicting enthalpy of a molecular substance (solid, liquid, gas) at finite
T.
Participated in development of the following methods:
• Making hydrogen-storage reactions reversible by preventing poisoning;
• Combining QMC + DFT for strongly correlated systems.
Applications
Li-ion Battery Materials (BOSCH)
Modeled advanced materials for high-capacity rechargeable batteries. Invented a
new cathode material, an improved battery charger (device), and a method for
enhancing conductivity of an electrode material.
Li-based Materials for Hydrogen Storage
Under a grant from the U.S. Department of Energy through the Sandia National
Laboratory Metal-Hydride Center of Excellence (MHCoE), collaborated with research
groups in Sandia National Laboratory, J. Karl Johnson (University of Pittsburgh),
David Sholl (Carnegie Mellon
University), and HRL labs.
Suggested a new method for addressing molecular substances, a method for
predicting pressure-temperature phase diagrams by solving the Gibbs equation, and
a method for eliminating poisoning in hydrogen-storage materials. Looking at the
energy barriers, pinpointed why the
traditionally used harmonic approximation fails for lithium boro-hydride.
Suggested a method for predicting enthalpies of molecular substances and showed
that it dramatically improves the
accuracy of predicted enthalpies of chemical reactions, needed for chemical
engineering.
Alloys and Disordered Materials
The multi-scale method based on the optimal cluster expansion is used to
calculate structural energies and to predict or verify ground states and phase
diagrams of 60 face-centered cubic (fcc),
120 body-centered cubic (bcc), and 120 hexagonal close-packed (hcp) alloys.
Results for Ag-Al, Ni-V, Ca-Sr, Au-Pt, and Pd-Rh are published.
Light Aluminum Alloys
Studied effects of adding small amount of silver in aluminum alloys, and
predicted a new AgAl phase, which is important for precipitation. This phase was
confirmed experimentally by J.M.Howe (University of Virginia), R.T. Moore
(Lawrence Livermore National Lab), and H.I.
Aaronson (Carnegie Mellon University). Discovery of a new phase changed
scientific understanding of the effect of adding silver to aluminum, and
clarified composition and structure of the precipitants. This work was supported
by Aluminum Company of America (ALCOA), U.S.Department of Energy at the Frederick
Seitz Materials Research Laboratory, NSF and IBM-SURS grants at the Materials
Computation Center (MCC).
Silicon Surface
Most modern semiconductor devices are printed on the high-quality silicon
crystals with a very smooth surface, industrially smoothened by halogen etching.
Important questions are “How smooth is the surface after the etching process?”
and “Can it be atomically smooth?” Surface defects produced by light halogens
were known, and defects produced by heavier halogens were assumed to be similar.
However, I predicted a new kind of surface defects produced by heavy
halogens. This prediction was confirmed experimentally: new defects were
observed using scanning tunneling microscopy in John Weaver group at UIUC.
Collaboration with Professor J.H.Weaver resulted in important discovery, and a
joint publication. This work was supported by Intel Corporation, Department of
Energy Divisions of Materials Sciences and Catalysis, and the NSF.
Computer programs and algorithms: development and implementation
Developed codes using C++ and Fortran, created scripts to automate
electronic-structure calculations, and implemented databases using SQL. Worked
with DFT and QMC methods. Integrated codes into packages, toolkits, and
toolboxes.
Thermodynamic Toolkit
The partially automated computational Thermodynamic Tool Kit (TTK) based on the
multi-scale method is implemented. I initiated development of this toolkit,
implemented its first working
version, and advised a graduate student to extend the capabilities.
Database at UIUC
Energies and atomic positions constitute the structural data, which is crucially
important for understanding and predicting materials properties. To accumulate
and preserve valuable data, I designed the Structural Database and implemented
its SQL code. The web interface in Java/JDBC was implemented by computer science
majors under my guidance. The Structural Database is professionally supported at
the National Center for Supercomputing Applications and available at
http://data.mse.uiuc.edu.
Database “AIDA” at BOSCH
Designed and implemented SQL code of Ab Initio Database of Atomistics (AIDA) at
BOSCH. Implemented a simple PHP web interface. This database can store multiple
structural properties (enthalpies, Fermi levels, electronic gaps, phonons,
photonic spectra, etc.) and reaction properties.
Monte Carlo
Implemented a classical lattice Monte Carlo program in Fortran at UIUC.
Quantum Monte Carlo
Participated in development and testing of a lattice quantum Monte Carlo code
“Quantum Electron Simulation Toolbox (QUEST)”. Suggested an algorithm for
generalizing determinant quantum Monte Carlo program for complex lattices, and
helped to develop and improve the code.
Software for Synchrotron Experiments
Implemented a memory-mapped CAMAC interface for fast collection of experimental
data from particle detectors at the ITEP 3-meter magnetic spectrometer. |
