Skip to main content
Think and Do The Extraordinary
Support the Department

Jerry Bernholc


Professor Bernholc received his PhD in 1977 from the University of Lund, Sweden, after spending parts of 1975 and 1976 at the IBM T. J. Watson Research Center in New York. He was a Postdoctoral Fellow at the IBM Watson Center 1978-80 and a Senior Physicist at Corporate Research Laboratories of Exxon Research and Engineering Company 1980-86. Bernholc joined NC State University in 1986 as an Associate Professor, became Full Professor in 1990 and Drexel Professor in 2000. In 2004, he formed the Center for High Performance Simulation (ChiPS) at NCSU, of which he is the first Director. Since 2002, he also serves as a Visiting Distinguished Scientist at Oak Ridge National Laboratories.


Research Description

Prof. Bernholc is working in several subfields of theoretical condensed matter and materials physics. In the area of semiconductors, he has contributed significantly to the theory of defects and impurities, semiconductor surfaces and steps, and surface optical response. In the emerging field of fullerenes, contributions include predictions of fundamental properties of solid C60 soon after its discovery. For nanotubes, the primary growth modes were uncovered and their extreme strength-over 10 times greater than steel at one sixth the weight-was predicted through simulations. Another important area of research is new methodology for electronic structure calculations, using advanced mathematical techniques and harnessing the power of parallel computers. 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. Prof. Bernholc has co-authored over 250 papers and 220 invited talks at conferences, edited three books, and has given over 80 seminars and colloquia at Universities and Research Centers. Illustrations from his work appeared on the covers of Physics Today, Physics World, Science, Science News, and Science and Engineering Indicators. Click here to view a larger list of publications.  


Complete list of publications

Honors and Awards

  • 2011 American Association for the Advancement of Science Fellow
  • 2011 Materials Research Society Fellow
  • 2011 Outstanding Referee, American Physical Society
  • 2003 Jesse Beams Award for Outstanding Research, Southeastern Section of the American Physical Society
  • 2002- Marquis Who's Who in the World
  • 2003 Chair, Division of Computational Physics, APS, 2003. (Vice Chair, 2001, Chair Elect, 2002, Past Chair, 2004)
  • 2001- Marquis Who's Who in America
  • 1997 Finalist, Computerworld Smithsonian Science Award
  • 1996 Creativity extension for FY97 and 98
  • 1993 Nominee for Computerworld Smithsonian Technology Leadership Award for Breakthrough Computational Science
  • 1992 Alumni Outstanding Research Award
  • 1991 Fellow, American Physical Society
  • 1982- American Men and Women of Science
  • 1979 "Outstanding Innovation Award" for work on "Electronic Structure of Point Defects in Solids," IBM Research Division
  • 1978 The King Oscar the IInd Award, Sweden
  • 1972 Lund Mathematical Society Award, Sweden

Selected Publications

Ab initio investigation of the cyclodehydrogenation process for polyanthrylene transformation to graphene nanoribbons
Zhongcan Xiao, Chuanxu Ma, Wenchang Lu, Jingsong Huang, Liangbo Liang, Kunlun Hong, An-Ping Li, Bobby G Sumpter, Jerzy Bernholc
npj Computational Materials, 5, (2019), 1-6, doi:10.1038/s41524-019-0228-6

Ferroelectric polymers exhibiting behaviour reminiscent of a morphotropic phase boundary
Yang Liu, Haibibu Aziguli, Bing Zhang, Wenhan Xu, Wenchang Lu, J Bernholc, Qing Wang
Nature, Volume: 562, Issue: 7725, (2018), 96-100, doi:10.1038/s41586-018-0550-z

Selective sensing of ethylene and glucose using carbon-nanotube-based sensors: an ab initio investigation
Yan Li, Miroslav Hodak, Wenchang Luab, J. Bernholc
Nanoscale 9, 4, (2017), 1687-1698, doi:10.1039/C6NR07371A

First-principles simulations of PVDF copolymers with high dielectric energy density: PVDF-HFP and PVDF-BTFE
Rui Dong, V. Ranjan, Marco Buongiorno Nardelli, J. Bernholc
Physical Review B, 94, (2016), 1, 014210, doi:10.1103/PhysRevB.94.014210

Mechanisms of NH 3 and NO 2 detection in carbon-nanotube-based sensors: An ab initio investigation
Yan Li, Miroslav Hodak, Wenchang Lu, J Bernholc
Carbon, 101, (2016), 177-183, doi:10.1016/j.carbon.2016.01.092

Optimizing nanostructure to achieve high dielectric response with low loss in strongly dipolar polymers
Yash Thakur, Rui Dong, Minren Lin, Shan Wu, Zhaoxi Cheng, Ying Hou, Jerzy Bernholc, QM Zhang
Nano Energy, 16, (2015), 227-234, doi:10.1016/j.nanoen.2015.06.021

Self-organized and Cu-coordinated surface linear polymerization
Qing Li, Jonathan R Owens, Chengbo Han, Bobby G Sumpter, Wenchang Lu, Jerzy Bernholc, V Meunier, Peter Maksymovych, Miguel Fuentes-Cabrera, Minghu Pan
Nature Scientific Reports, 3, (2013), doi:10.1038/srep02102

Electric Field Induced Phase Transitions in Polymers: a Novel Mechanism for High Speed Energy Storage
V. Ranjan, M. Buongiorno Nardelli and J. Bernholc
Phys. Rev. Lett., 108, (2012), 087802, doi:10.1103/PhysRevLett.108.087802

Theory of Nitrogen Doping of Carbon Nanoribbons: Edge Effects
J. Jiang, J. Turnbull, W. Lu, P. Boguslawski, and J. Bernholc
J. Chem. Phys., 136, (2012), 014702, doi:abs/10.1063/1.3673441

Mechanism of copper(II)-induced misfolding of Parkinson's disease protein
F. Rose, M. Hodak, and J. Bernholc
Nature Scientific Reports, 1, (2011), 11, doi:10.1038/srep00011

Quantum-Interference-Controlled Three-Terminal Molecular Transistors Based on a Single Ring-Shaped Molecule Connected to Graphene Nanoribbon Electrodes
K. K. Saha, B. K. Nikolic, V. Meunier, W. Lu, and J. Bernholc
Phys. Rev. Lett., 105, (2010), 236803, doi:10.1103/PhysRevLett.105.236803

Functional implications of multistage copper binding to the prion protein.
M. Hodak, R. Chisnell, W. Lu, and J. Bernholc
Proc. Nat. Acad. Sci., 106, (2009), 11576, doi:10.1073/pnas.0903807106

Edge states and optical transition energies in carbon nanoribbons.
J. Jiang, W. Lu and J. Bernholc
Phys. Rev. Lett., 101, (2008), 246803, doi:10.1103/PhysRevLett.101.246803

Phase Equilibria in High Energy Density PVDF-Based Polymers
V. Ranjan, L. Yu, M. Buongiorno Nardelli and J. Bernholc
Phys. Rev. Lett., 99, (2007), 047801, doi:10.1103/PhysRevLett.99.047801

Interfacial segregation and electrodiffusion of dopants in AlN/GaN superlattices.
P. Boguslawski, N. Gonzalez Szwacki, and J. Bernholc
Phys. Rev. Lett., 96, (2006), 185501, doi:10.1103/PhysRevLett.96.185501

Optical Absorption of Water: Coulomb Effects versus Hydrogen Bonding.
P. H. Hahn, W. G. Schmidt, K. Seino, M. Preuss, F. Bechstedt, and J. Bernholc
Phys. Rev. Lett., 94, (2005), 037404, doi:10.1103/PhysRevLett.94.037404

Carbon nanotube-metal cluster composites: a new road to chemical sensors?
Q. Zhao, M. Buongiorno Nardelli, W. Lu and J. Bernholc
Nano Letters, 5, (2005), 847, doi:abs/10.1021/nl050167w

Non-equilibrium quantum transport properties of organic molecules on silicon.
W. Lu, V. Meunier, and J. Bernholc
Phys. Rev. Lett., 95, (2005), 206805, doi:10.1103/PhysRevLett.95.206805

Mn Interstitial Diffusion in GaMnAs
K.W. Edmonds, P. Boguslawski, B.L. Gallagher, R.P. Campion, K.Y. Wang, N.R.S. Farley, C.T. Foxon, M. Sawicki, T. Dietl, M. Buongiorno Nardelli, J. Bernholc
Phys. Rev. Lett., 92, (2004), 037201, doi:10.1103/PhysRevLett.92.037201

Point defects and impurities in SiC and group III-nitrides
P. Boguslawski and J. Bernholc
Encyclopedia of Materials: Science and Technology, Elsevier, (2001)

Computational materials science: the era of applied quantum mechanics
J. Bernholc
Physics Today, September, (1999), p. 30