James R. Chelikowsky

发表

Numerical Methods for Electronic Structure Calculations of Materials

Yousef Saad, James R. Chelikowsky, Suzanne M. Shontz, 2010, SIAM Rev..

GW Calculations of Materials on the Intel Xeon-Phi Architecture

Steven G. Louie, James R. Chelikowsky, Jack Deslippe, 2016 .

Parallel methods and tools for predicting material properties

Yousef Saad, James R. Chelikowsky, Andreas Stathopoulos, 2000, Comput. Sci. Eng..

Discontinuous Galerkin Deterministic Solvers for a Boltzmann-Poisson Model of Hot Electron Transport by Averaged Empirical Pseudopotential Band Structures pdf

Chi-Wang Shu, Yingda Cheng, James R. Chelikowsky, 2015, ArXiv.

Aneesur Rahman Prize for Computational Physics Lecture: Addressing Dirac's Challenge

James R. Chelikowsky, 2013 .

Parallel Solution of Equations for the Electronic Structure of Matter

Yousef Saad, James R. Chelikowsky, Thierry Braconnier, 1999, PPSC.

A spectrum slicing method for the Kohn-Sham problem

Yousef Saad, James R. Chelikowsky, Grady Schofield, 2012, Comput. Phys. Commun..

Extending the Scale with Real-Space Methods for the Electronic Structure Problem

James R. Chelikowsky, J. Chelikowsky, 2020, Handbook of Materials Modeling.

A parallel eigensolver: Using spectrum slicing method to solve the KohnSham problem for large systems

James R. Chelikowsky, Yousef Saad, Kai-Hsin Liou, 2018 .

An effective capacitance model for computing the electronic properties of charged defects in crystals

James R. Chelikowsky, Tzu-Liang Chan, Alex J. Lee, 2014, Comput. Phys. Commun..

Parallel Solution of Eigenvalue Problems in Electronic Structure Calculations

Yousef Saad, James R. Chelikowsky, Andreas Stathopoulos, 1997, PPSC.

Improved forces and nonlocal operators using high- order integration

James R. Chelikowsky, Grady Schofield, Charles Lena, 2015 .

Computing charge densities with partially reorthogonalized Lanczos

Constantine Bekas, Yousef Saad, James R. Chelikowsky, 2005, Comput. Phys. Commun..

Expediting Solutions for the Electronic Structure of Large Systems: A Spectrum Slicing Algorithm

James R. Chelikowsky, Yousef Saad, Grady Schofield, 2012 .

FINAL REPORT DOE Grant: DE-FG02-89ER45391

James R. Chelikowsky, 2009 .

Real-space methods for calculating the electronic response of 2D materials

James R. Chelikowsky, Benjamin Garrett, 2015 .

Diagonalization methods in PARSEC

Constantine Bekas, Yousef Saad, James R. Chelikowsky, 2006 .

Self-consistent-field calculations using Chebyshev-filtered subspace iteration

Yousef Saad, James R. Chelikowsky, Yunkai Zhou, 2006, J. Comput. Phys..

Scalable real space pseudopotential-density functional codes for materials applications

Chao Yang, Yousef Saad, James R. Chelikowsky, 2015 .

Using Chebyshev-Filtered Subspace Iteration and Windowing Methods to Solve the Kohn-Sham Problem

Yousef Saad, James R. Chelikowsky, Grady Schofield, 2011 .

Planning the next generation of density functional codes

Yousef Saad, James R. Chelikowsky, Grady Schofield, 2014 .

Scalable implementation of polynomial filtering for density functional theory calculation in PARSEC

James R. Chelikowsky, Chao Yang, Kai-Hsin Liou, 2020, Comput. Phys. Commun..

Electronic Structure Methods for Predicting the Properties of Materials: Grids in Space

James R. Chelikowsky, Yousef Saad, Andreas Stathopoulos, 2000 .

Real-space numerical grid methods: The next generation of electronic structure codes

James R. Chelikowsky, 2019 .

Nanoscience, nanotechnology, and modeling

Mark A. Ratner, James R. Chelikowsky, J. Chelikowsky, 2001, Comput. Sci. Eng..

32nd International Conference on the Physics of Semiconductors

James R. Chelikowsky, 2016 .

Optimizing GW for Petascale HPC and Beyond

Steven G. Louie, James R. Chelikowsky, Jack Deslippe, 2014 .

Algorithms for defects in nanostructures

James R. Chelikowsky, Tzu-Liang Chan, Murilo L. Tiago, 2007 .

Algorithms for the evolution of electronic properties in nanocrystals

Yousef Saad, James R. Chelikowsky, Yunkai Zhou, 2007, Comput. Phys. Commun..

PARALLEL METHODS AND TOOLS

Yousef Saad, James R. Chelikowsky, Hanchul Kim, 2000 .

Quantum algorithms for predicting the properties of complex materials

Yousef Saad, James R. Chelikowsky, Grady Schofield, 2012, XSEDE '12.

Chebyshev-filtered subspace iteration method free of sparse diagonalization for solving the Kohn-Sham equation

Yousef Saad, James R. Chelikowsky, Yunkai Zhou, 2014, J. Comput. Phys..

Electronic Materials: A New Era in Materials Science

James R. Chelikowsky, Alfonso Franciosi, 1991 .

Preliminary results in data mining for materials

Yousef Saad, James R. Chelikowsky, Da Gao, 2012 .

Efficient first-principles calculations of the electronic structure of periodic systems

Manish Jain, Yousef Saad, James R. Chelikowsky, 2007, Comput. Phys. Commun..

Efficient computation of the coupling matrix in time-dependent density functional theory

Yousef Saad, James R. Chelikowsky, Murilo L. Tiago, 2005, Comput. Phys. Commun..

High Performance Computing for Large Systems: Using Real Space Pseudopotentials for Metal-Semiconductor Interfaces

James R. Chelikowsky, Cai-Zhuang Wang, Kai-Ming Ho, 2014 .

Quantum-defect theory of heats of formation and structural transition energies of liquid and solid simple metal alloys and compounds

James R. Chelikowsky, J. C. Phillips, J. Chelikowsky, 1978 .

Ionicity and the theory of Schottky barriers

Steven G. Louie, James R. Chelikowsky, S. Louie, 1977 .

Excited-state forces within time-dependent density-functional theory: A frequency-domain approach

James R. Chelikowsky, Leeor Kronik, Sohrab Ismail-Beigi, 2007 .

First-principles linear combination of atomic orbitals method for the cohesive and structural properties of solids: Application to diamond

Steven G. Louie, James R. Chelikowsky, S. Louie, 1984 .

Real-space pseudopotential calculations of the ground-state and excited-state properties of the water molecule

James R. Chelikowsky, Marie Lopez del Puerto, Murilo L. Tiago, 2005 .

Computational studies of doped nanostructures

James R. Chelikowsky, Tzu-Liang Chan, Gustavo M. Dalpian, 2011 .

Structural and electronic properties of neutral and charged silicalike clusters

James R. Chelikowsky, J. Chelikowsky, 1998 .

Negative Poisson ratios in crystalline SiO2 from first-principles calculations

James R. Chelikowsky, J. Chelikowsky, Nitin R. Keskar, 1992, Nature.

Self-consistent pseudopotential method for localized configurations: molecules

Steven G. Louie, James R. Chelikowsky, S. Louie, 1975 .

Ab initio absorption spectra of Ge nanocrystals

James R. Chelikowsky, Leeor Kronik, J. Chelikowsky, 2005 .

Vibrational modes of silicon nanostructures

Yousef Saad, Kesheng Wu, James R. Chelikowsky, 1995 .

Using real space pseudopotentials for the electronic structure problem

Yousef Saad, James R. Chelikowsky, Leeor Kronik, 2003 .

CHAPTER 3 – Ab initio Pseudopotentials and the Structural Properties of Semiconductors

James R. Chelikowsky, J. Chelikowsky, 1992 .

On the Preconditioning Function Used in Planewave DFT Calculations and its Generalization

Xingyu Gao, James R. Chelikowsky, Aihui Zhou, 2015 .

Local structure of liquid GeTe via neutron scattering and ab initio simulations

James R. Chelikowsky, Philippe Ghosez, Jean-Yves Raty, 2002 .

Electronic Structure of Clusters and Nanocrystals

Yousef Saad, James R. Chelikowsky, Y. Saad, 2004 .

Calculated Valence-Band Densities of States and Photoemission Spectra of Diamond and Zinc-Blende Semiconductors

James R. Chelikowsky, J. Chelikowsky, Marvin L. Cohen, 1973 .

Electronic and structural properties of TiO2 in the rutile structure

James R. Chelikowsky, J. Chelikowsky, J. Martins, 1990 .

Ab Initio Excitation Spectra and Collective Electronic Response in Atoms and Clusters

Serdar Ogut, James R. Chelikowsky, Igor Vasiliev, 1999 .

Formation enthalpies for transition metal alloys using machine learning

Yousef Saad, James R. Chelikowsky, Agnieszka Miedlar, 2017 .

Ab initio molecular dynamics simulations of molten AlSi alloys

James R. Chelikowsky, Minjung Kim, K. H. Khoo, 2011 .

Nonlocal pseudopotential calculations for the electronic structure of eleven diamond and zinc-blende semiconductors

James R. Chelikowsky, J. Chelikowsky, Marvin L. Cohen, 1976 .

Ab initio Calculations for the Polarizabilities of Small Semiconductor Clusters

Serdar Ogut, James R. Chelikowsky, Igor Vasiliev, 1997 .

Structural transformation of quartz at high pressures

James R. Chelikowsky, J. Chelikowsky, N. Binggeli, 1991, Nature.

Electronic Structure of GaAs

James R. Chelikowsky, Marvin L. Cohen, 1974 .

First-principles GW-BSE excitations in organic molecules

James R. Chelikowsky, Murilo L. Tiago, 2005 .

Electronic structure of Si(001)-c(4x2) analyzed by scanning tunneling spectroscopy and ab initio simulations

James R. Chelikowsky, Koji S. Nakayama, Kenji Ohmori, 2006 .

Pseudopotentials on grids: Application to the electronic, optical, and vibrational properties of silicon nanocrystals

Yousef Saad, James R. Chelikowsky, Tzu-Liang Chan, 2009 .

Electronic and structural properties of germania polymorphs

James R. Chelikowsky, J. Chelikowsky, Diane M. Christie, 2000 .

Quantum confinement and optical gaps in Si nanocrystals

Steven G. Louie, Serdar Ogut, James R. Chelikowsky, 1997 .

Real-space pseudopotential method for first principles calculations of general periodic and partially periodic systems

James R. Chelikowsky, Leeor Kronik, Murilo L. Tiago, 2008 .

Benchmark of GW methods for azabenzenes

Angel Rubio, James R. Chelikowsky, Matthias Scheffler, 2012 .

ELECTRONIC STRUCTURE OF SILICON

James R. Chelikowsky, J. Chelikowsky, Marvin L. Cohen, 1974 .

Self-consistent electronic states for reconstructed Si vacancy models

Steven G. Louie, James R. Chelikowsky, S. Louie, 1976 .

Electronic structure and spin polarization of MnGaP

James R. Chelikowsky, Leeor Kronik, J. Chelikowsky, 2004 .

Real-space pseudopotential method for computing the electronic properties of periodic systems

James R. Chelikowsky, Leeor Kronik, M. M. G. Alemany, 2004 .

Data mining for materials: Computational experiments with AB compounds

Yousef Saad, James R. Chelikowsky, Wanda Andreoni, 2012 .

Atoms and Clusters

Yousef Saad, James R. Chelikowsky, Igor Vasiliev, 2006 .

Surface passivation method for semiconductor nanostructures

James R. Chelikowsky, Xiangyang Huang, J. Chelikowsky, 2005 .

The band structure dependence of impact ionization by hot carriers in semiconductors: GaAs

Thomas P. Pearsall, Federico Capasso, James R. Chelikowsky, 1978 .

The Electronic and Structural Properties of Semiconductor Clusters and Nanostructures

James R. Chelikowsky, 1999 .

Optical spectra and exchange-correlation effects in molecular crystals

James R. Chelikowsky, Na Sai, Murilo L. Tiago, 2008, 0802.3168.

Parallel implementation of time-dependent density functional theory☆

Yousef Saad, James R. Chelikowsky, Leeor Kronik, 2003 .

Quantum theory of real materials

Steven G. Louie, James R. Chelikowsky, S. Louie, 1996 .

First-principles density-functional calculations for optical spectra of clusters and nanocrystals

Serdar Ogut, James R. Chelikowsky, Igor Vasiliev, 2002 .

Structural evolution of the Pb/Si(111) interface with metal overlayer thickness

James R. Chelikowsky, Kai-Ming Ho, Tzu-Liang Chan, 2015 .