Publications

Fiedler, L., Modine, N.A., Schmerler, S., Vogel, D.J., Popoola, G.A., Thompson, A.P., Rajamanickam, S., Cangi, A., & Cangi, A. (2023). Predicting electronic structures at any length scale with machine learning. npj Computational Materials, 9(1). 10.1038/s41524-023-01070-z

Nikolov, S.V., Carpenter, J.H., Wood, M.A., Tranchida, J., Cochrane, K., Modine, N.A., Thompson, A.P., Cangi, A., Ramakrishna, K., Rohskopf, A.D., & Rohskopf, A.D. (2023). Leveraging Data Driven Frameworks to Build Transferable Interatomic Potentials [Conference Presentation]. 10.2172/2430436

Modine, N.A., Lee, S.R., & Lee, S.R. (2023). Insight into the Role of Excited States in Carrier Capture by Semiconductor Defects [Conference Poster]. 10.2172/2430923

Kononov, A., Lee, C.W., dos Santos, T.P., Robinson, B., Yao, Y., Yao, Y., Andrade, X., Baczewski, A.D., Constantinescu, E., Correa, A.A., Kanai, Y., Modine, N.A., Schleife, A., & Schleife, A. (2022). Electron dynamics in extended systems within real-time time-dependent density-functional theory. MRS Communications, 12(6), pp. 1002-1014. 10.1557/s43579-022-00273-7

Fiedler, L., Modine, N.A., Schmerler, S., Vogel, D.J., Popoola, G.A., Thompson, A.P., Rajamanickam, S., Cangi, A., & Cangi, A. (2022). Predicting the Electronic Structure of Matter on Ultra-Large Scales. 10.2172/1895024

Modine, N.A., Stephens, J.A., Swiler, L.P., Thompson, A.P., Vogel, D.J., Cangi, A., Feilder, L., Rajamanickam, S., & Rajamanickam, S. (2022). Accelerating Multiscale Materials Modeling with Machine Learning. 10.2172/1889336

Modine, N.A., Fiedler, L., Vogel, D.J., Thompson, A.P., Ellis, A., Stephens, J.A., Popoola, G., Cangi, A., Rajamanickam, S., & Rajamanickam, S. (2022). A machine learning surrogate for density functional theory based on the local density of state [Conference Presentation]. 10.2172/2003393

Rice, A., Crawford, M.H., Armstrong, A., Allerman, A., Modine, N.A., & Modine, N.A. (2021). Defect Spectroscopy and Reduced Compensation of UV Illuminated MOCVD n-type GaN [Conference Presentation]. 10.2172/1888973

Ellis, J.A., Fielder, L., Popoola, G.A., Modine, N.A., Stephens, J.A., Thompson, A.P., Rajamanickam, S., & Rajamanickam, S. (2021). Accelerating Finite-Temperature Kohn-Sham Density Functional Theory with Deep Neural Networks. 10.2172/1817970

Ellis, J.A., Rajamanickam, S., Modine, N.A., Thompson, A.P., Stephens, J.A., Cangi, A., & Cangi, A. (2021). Accelerating Multiscale Materials Modeling with Machine Learning [Conference Presentation]. 10.2172/1853873

Nenoff, T.M., Yu, W., Elias, J.A., Chen, K.W., Baumbach, R., Modine, N.A., Pan, W., Henriksen, E.A., & Henriksen, E.A. (2020). Electronic transport properties of a lithium-decorated ZrTe5 thin film. Scientific Reports, 10(1). 10.1038/s41598-020-60545-x

Ellis, J.A., Cangi, A., Modine, N.A., Stephens, J.A., Thompson, A.P., Rajamanickam, S., & Rajamanickam, S. (2020). Accelerating Finite-temperature Kohn-Sham Density Functional Theory\ with Deep Neural Networks. 10.2172/1677521

Stewart, J.A., Modine, N.A., Dingreville, R., & Dingreville, R. (2020). Re-examining the silicon self-interstitial charge states and defect levels: A density functional theory and bounds analysis study. AIP Advances, 10(9). 10.1063/5.0016134

Nenoff, T.M., Chou, S.S., Dickens, P.T., Modine, N.A., Yu, W., Lee, S.R., Sapkota, K.R., Wang, G.T., Wendt, J.R., Medlin, D.L., Leonard, F., Pan, W., & Pan, W. (2019). Topological Quantum Materials for Quantum Computation. 10.2172/1569786

Garasi, C.J., Olles, J.D., Cochrane, K., Carpenter, J.H., Ball, J.P., Modine, N.A., & Modine, N.A. (2019). Physics Geometric Material Model and Experimental Considerations for Exploding Wire Simulation Validation [Conference Poster]. https://www.osti.gov/biblio/1641058

Modine, N.A. (2019). Identification of Candidate Species for Intercalation Doping of ZrTe_5 [Conference Poster]. https://www.osti.gov/biblio/1639303

Ramasamy, K., Kotula, P.G., Modine, N.A., Brumbach, M.T., Pietryga, J.M., Ivanov, S.A., & Ivanov, S.A. (2019). Cubic SnGe nanoalloys: Beyond thermodynamic composition limit. Chemical Communications, 55(19), pp. 2773-2776. https://doi.org/10.1039/C8CC07570K

Leung, K., Pearse, A.J., Talin, A.A., Fuller, E.J., Rubloff, G.W., Modine, N.A., & Modine, N.A. (2018). Kinetics-Controlled Degradation Reactions at Crystalline LiPON/LixCoO2 and Crystalline LiPON/Li-Metal Interfaces. ChemSusChem, 11(12), pp. 1956-1969. 10.1002/cssc.201800027

Modine, N.A., Schleife, A., Lee, C., & Lee, C. (2018). Long Time Behavior of Time-Dependent Density Functional Theory [Conference Poster]. https://www.osti.gov/biblio/1527242

Modine, N.A., Wright, A.F., Lee, S.R., Foiles, S.M., Battaile, C.C., Thomas, J.C., van der Ven, A., & van der Ven, A. (2018). Modeling Point Defects in Alloys with DFT Cluster Expansions and KMC [Conference Poster]. https://www.osti.gov/biblio/1499083

Wampler, W.R., Myers, S.M., Modine, N.A., & Modine, N.A. (2017). Tunneling-assisted transport of carriers through heterojunctions. 10.2172/1406979

Wright, A.F., Modine, N.A., Lee, S.R., Foiles, S.M., & Foiles, S.M. (2017). Compact Models for Defect Diffusivity in Semiconductor Alloys. 10.2172/1395644

Wampler, W.R., Myers, S.M., Modine, N.A., & Modine, N.A. (2017). Probability density of tunneled carrier states near heterojunctions calculated numerically by the scattering method. 10.2172/1398238

Wright, A.F., Modine, N.A., & Modine, N.A. (2017). Scaling tests of a new algorithm for DFT hybrid-functional calculations on Trinity Haswell. 10.2172/1390763

Modine, N.A., Schleife, A., Lee, C., & Lee, C. (2017). Long Time Behavior of Time-Dependent Density Functional Theory [Conference Poster]. https://www.osti.gov/biblio/1463790

Modine, N.A., Schleife, A., Lee, C., & Lee, C. (2017). Long Time Behavior of Time-Dependent Density Functional Theory [Conference Poster]. https://www.osti.gov/biblio/1463791

Modine, N.A., Wright, A.F., Foiles, S.M., Battaile, C.C., Thomas, J.C., van der Ven, A., & van der Ven, A. (2017). Combining DFT Cluster Expansions and KMC to Model Point Defects in Alloys [Conference Poster]. https://www.osti.gov/biblio/1458003

Garwood, T., Modine, N.A., & Modine, N.A. (2016). Electronic structure modeling of InAs/GaSb superlattices with hybrid density functional theory. Infrared Physics and Technology, 81(C). 10.1016/j.infrared.2016.12.007

Modine, N.A., Wright, A.F., Lee, S.R., Foiles, S.M., Battaile, C.C., Thomas, J.C., van der Ven, A., & van der Ven, A. (2016). Combining DFT Cluster Expansions and KMC to Model Point Defect Diffusion in Alloys [Conference Poster]. https://www.osti.gov/biblio/1422107

Wampler, W.R., Myers, S.M., Modine, N.A., & Modine, N.A. (2016). Recombination by band-to-defect tunneling near semiconductor heterojunctions: A theoretical model. Journal of Applied Physics, 120(13). 10.1063/1.4963873

Wright, A.F., Modine, N.A., Lee, S.R., Foiles, S.M., & Foiles, S.M. (2016). Migration Processes of the As Interstitial in GaAs and InGaAs [Conference Poster]. https://www.osti.gov/biblio/1367779

Modine, N.A., Wright, A.F., Lee, S.R., Wampler, W.R., & Wampler, W.R. (2016). Density Functional Theory Calculations for Carrier Capture by Defects in Semiconductors [Conference Poster]. https://www.osti.gov/biblio/1365275

Modine, N.A., Wright, A.F., Lee, S.R., Foiles, S.M., Battaile, C.C., Thomas, J.C., van der Ven, A., & van der Ven, A. (2015). Combining DFT Cluster Expansions and KMC to Model Point Defects in Alloys [Conference Poster]. https://www.osti.gov/biblio/1335548

Wampler, W.R., Modine, N.A., & Modine, N.A. (2015). Temperature dependence of carrier capture by defects in gallium arsenide. 10.2172/1213029

Modine, N.A., Ahmed, T., Zhu, J.X., & Zhu, J.X. (2015). Bonding between graphene and MoS2 monolayers without and with Li intercalation. Applied Physics Letters, 107(4). 10.1063/1.4927611

Modine, N.A., Wright, A.F., Lee, S.R., & Lee, S.R. (2015). DFT Calculations of Activation Energies for Carrier Capture by Defects in Semiconductors [Conference Poster]. https://www.osti.gov/biblio/1261044

Modine, N.A., Hatcher, R.M., & Hatcher, R.M. (2015). Representing the thermal state in time-dependent density functional theory. Journal of Chemical Physics, 142(20). https://doi.org/10.1063/1.4921690

Modine, N.A., Wright, A.F., Lee, S.R., & Lee, S.R. (2015). DFT Calculations of Activation Energies for Carrier Capture by Defects in Semiconductors [Conference Poster]. https://www.osti.gov/biblio/1254692

Wright, A.F., Modine, N.A., & Modine, N.A. (2015). Application of the bounds-analysis approach to arsenic and gallium antisite defects in gallium arsenide. Physical Review B - Condensed Matter and Materials Physics, 91(1). 10.1103/PhysRevB.91.014110

Modine, N.A., Wright, A.F., Lee, S.R., Foiles, S.M., Battaile, C.C., Thomas, J.C., van der Ven, A., & van der Ven, A. (2014). Modeling Point Defect Diffusion in Alloys [Conference Poster]. https://www.osti.gov/biblio/1242735

Modine, N.A., Wright, A.F., Lee, S.R., & Lee, S.R. (2014). Density Functional Theory Calculations of Activation Energies for Non-radiative Carrier Capture by Deep Defect Levels in Semiconductors. Sandia journal manuscript; Not yet accepted for publication. https://www.osti.gov/biblio/1426877

Lee, S.R., Wright, A.F., Modine, N.A., Battaile, C.C., Foiles, M.S., Thomas, J.C., van der Ven, A., & van der Ven, A. (2014). A first principles survey of the structure and energy levels of As-interstitial defects in InGaAs. Physical Review B. https://www.osti.gov/biblio/1184450

Chan, C., Ramanathan, K., Korgel, B., Ohta, T., Modine, N.A., Dwyer, D., & Dwyer, D. (2014). Spectroscopic Photoemission Electron Microscopy (Spec-PEEM) for Imaging Nanoscale Variations in the Chemical and Electronics States of Thin-Film Photovoltaics: CY14 Q1 Update [Presentation]. https://www.osti.gov/biblio/1496688

Chan, C., Noufi, R., Korgel, B., Kellogg, G., Modine, N.A., Dwyer, D., & Dwyer, D. (2014). Spectroscopic Photoemission Electron Microscopy (Spec-PEEM) for Imaging Nanoscale Variations in the Chemical and Electronics States of Thin-Film Photovoltaics: CY13 Q4 Update [Presentation]. https://www.osti.gov/biblio/1496689

Modine, N.A., Wright, A.F., Foiles, S.M., Battaile, C.C., & Battaile, C.C. (2014). Modeling Point Defect Diffusion in Compound Semiconductor Alloys [Conference]. https://www.osti.gov/biblio/1145735

Modine, N.A. (2014). Comprehensive Phase Stability Analysis of the InAs/GaAs (001) Wetting Layer from First Principles. Physical Review B. https://www.osti.gov/biblio/1141676

Modine, N.A., Wright, A.F., Lee, S.R., Foiles, S.M., Battaile, C.C., & Battaile, C.C. (2013). Modeling Point Defect Diffusion in Compound Semiconductor Alloys [Conference]. https://www.osti.gov/biblio/1121277

Modine, N.A. (2013). Order and Disorder at Semiconductor Surfaces and Interfaces [Presentation]. https://www.osti.gov/biblio/1671567

Modine, N.A., Wright, A.F., Lee, S.R., & Lee, S.R. (2013). Bounds on the range of density-functional-theory point-defect levels in semiconductors and insulators. Computational Materials Science. https://www.osti.gov/biblio/1109008

Modine, N.A. (2013). Investigation of antisite defects in gallium arsenide using density-functional theory and a bounds-analysis approach. Physical Review B. https://www.osti.gov/biblio/1111301

Chan, C., Kellogg, G.L., Modine, N.A., & Modine, N.A. (2013). CY13Q1-2 Research Performance Progress Report Part 1 (RPPR1) for DOE/EERE: Developing Spectroscopic Photoemission Electron Microscopy (spec-PEEM) for Imaging Nanoscale Variations in the Chemical and Electronic Structure of Thin-Film Photovoltaics [Presentation]. https://www.osti.gov/biblio/1671682

Modine, N.A. (2013). Insights into why the Kohn-Sham gap does not limit the range of energy levels computed for point defects in semiconductors [Conference]. https://www.osti.gov/biblio/1082635

Modine, N.A. (2013). Representing the Thermal State in Time-Dependent Density Functional Theory [Conference]. https://doi.org/10.1063/1.4921690

Modine, N.A., Armstrong, A., Crawford, M.H., Chow, W.W., & Chow, W.W. (2013). Highly Nonlinear Defect-Induced Carrier Recombination Rates in Semiconductors. Physical Review B. 10.1063/1.4824065

Modine, N.A. (2012). Computing Semiconductor Defect Properties: Band Gap Levels and Beyond [Conference]. https://www.osti.gov/biblio/1072463

Modine, N.A. (2012). Density-Functional Theory (DFT) Studies of Point Defects in Semiconductors: Perspectives and Challenges [Conference]. https://www.osti.gov/biblio/1072526

Modine, N.A. (2012). Computing Semiconductor Defect Properties: Band Gap Levels and Beyond [Presentation]. https://www.osti.gov/biblio/1649707

Modine, N.A. (2012). Large Scale First-Principles Simulations of Point Defect Behavior in Crystalline Silicon [Conference]. https://www.osti.gov/biblio/1063508

Modine, N.A., Wright, A.F., & Wright, A.F. (2012). Charge States of the Silicon Self-Interstitial Revisited [Conference]. https://www.osti.gov/biblio/1061243

Modine, N.A. (2012). Reconstruction and Disorder at Compound Semiconductor Surfaces [Conference]. https://www.osti.gov/biblio/1294415

Modine, N.A. (2012). Entropy-driven Stabilization of Surface Reconstructions on GaAs(001). Proposed for publication in Physical Review Letters.. https://www.osti.gov/biblio/1067689

Modine, N.A. (2012). Time-Dependent Density Functional Theory with Moving Ions [Conference]. https://www.osti.gov/biblio/1067795

Modine, N.A. (2012). Reconstruction Disorder and Nanostructure Formation at Compound Semiconductor Surfaces [Conference]. https://www.osti.gov/biblio/1067596

Modine, N.A., Armstrong, A., Chow, W.W., Crawford, M.H., & Crawford, M.H. (2012). Theory of Defect-Induced Non-Radiative Recombination [Conference]. https://www.osti.gov/biblio/1068527

Armstrong, A., Henry, T.A., Crawford, M.H., Koleske, D., Modine, N.A., Chow, W.W., & Chow, W.W. (2012). Understanding and Controlling Defect Recombination from the Nanoscopic to Macroscopic Scale (invited) [Presentation]. https://www.osti.gov/biblio/1688612

Modine, N.A. (2012). Thrust Overview - Theory and Simulation of Nanoscale Phenomena [Presentation]. https://www.osti.gov/biblio/1648489

Modine, N.A., Armstrong, A., Chow, W.W., Crawford, M.H., & Crawford, M.H. (2011). A Defect-based Mechanism for Efficiency Droop in Nitride Light Emitting Diodes [Conference]. https://www.osti.gov/biblio/1143846

Modine, N.A., Armstrong, A., Chow, W.W., Crawford, M.H., & Crawford, M.H. (2011). A defectbased mechanism for efficiency droop in nitride light emitting diodes [Conference]. https://www.osti.gov/biblio/1288578

Modine, N.A., Jones, R.E., Templeton, J.A., & Templeton, J.A. (2011). Coupled Ionic and Electronic Heat Transport at the Nanoscale [Conference]. https://www.osti.gov/biblio/1119780

Modine, N.A. (2011). Electron-Ion Energy Transfer and Time-Dependent Density Functional Theory - Successes and Failures [Conference]. https://www.osti.gov/biblio/1119786

Wright, A.F., Modine, N.A., & Modine, N.A. (2011). Defect diffusion and reactions in GaAs [Presentation]. https://www.osti.gov/biblio/1694431

Modine, N.A., Armstrong, A., Crawford, M.H., Chow, W.W., & Chow, W.W. (2011). A Defect-Based Mechanism for Efficiency Droop in GaN-Based Light Emitting Diodes. Applied Physics Letters. https://www.osti.gov/biblio/1106096

Crawford, M.H., Modine, N.A., Armstrong, A., Tsao, J.Y., Chow, W.W., & Chow, W.W. (2011). Application of a Microscopic Model to Efficiency Droop of InGaN LEDs [Presentation]. https://www.osti.gov/biblio/1732216

Crawford, M.H., Allerman, A., Armstrong, A., Miller, M.A., Wierer, J.J., Modine, N.A., Wright, A.F., & Wright, A.F. (2011). Ultraviolet Semiconductor Materials for Next-Generation Water Security (invited) [Presentation]. https://www.osti.gov/biblio/1690420

Wright, A.F., Modine, N.A., & Modine, N.A. (2011). Using DFT results to understand the evolution of defect state populations in ion-damaged HBT's [Conference]. https://www.osti.gov/biblio/1120346

Armstrong, A., Modine, N.A., Chow, W.W., Crawford, M.H., & Crawford, M.H. (2011). Role of Multi-Level Defects in InGaN LED Efficiency Droop (invited) [Presentation]. https://www.osti.gov/biblio/1671581

Modine, N.A., Jones, R.E., Templeton, J.A., & Templeton, J.A. (2010). Coupled ionic and electronic heat transport at the nanoscale [Conference]. https://www.osti.gov/biblio/1032944

Modine, N.A., Wright, A.F., & Wright, A.F. (2010). DFT calculations pursuant to modeling atomic displacement damage in devices [Conference]. https://www.osti.gov/biblio/1035649

Modine, N.A. (2010). A Systematic Approach for Determination of Equilibrium Atomic Surface Structure. Physics Review B. https://www.osti.gov/biblio/1122371

Modine, N.A. (2010). DFT calculations pursuant to modeling radiation damage in circuits [Conference]. https://www.osti.gov/biblio/1027002

Modine, N.A. (2010). DFT Calculations Pursuant to Modeling Atomic Displacement Damage in Circuits [Presentation]. https://www.osti.gov/biblio/1675222

Sears, M.P., Wills, A.E., Desjarlais, M.P., Modine, N.A., Wright, A.F., Muller, R.P., & Muller, R.P. (2010). Implementation of the Optimized Effective Potential (OEP) and Exact Exchange (EXX) in Socorro [Conference]. https://www.osti.gov/biblio/1018464

Modine, N.A. (2008). Understanding Surface Reconstruction Coexistence in III-V Alloys [Conference]. https://www.osti.gov/biblio/1143294

Wright, A.F., Modine, N.A., & Modine, N.A. (2007). The Socorro density-functional-theory code [Conference]. https://www.osti.gov/biblio/1028895

Wright, A.F., Modine, N.A., & Modine, N.A. (2007). The Socorro density-functional-theory code [Conference]. https://www.osti.gov/biblio/946286

Wright, A.F., Modine, N.A., Wixom, R.R., & Wixom, R.R. (2007). Supercell size dependences in density-functional-theory results for defects in silicon [Presentation]. https://www.osti.gov/biblio/1720320

Modine, N.A. (2007). Alloy Induced Surface Reconstructions. Physical Review Letters. https://www.osti.gov/biblio/1148034

Modine, N.A. (2007). Elastically Induced Coexistence of Surface Reconstructions. Physical Review Letters. https://www.osti.gov/biblio/1147814

Modine, N.A. (2007). Integration of the Socorro Code into the NNIN/C Code Base [Conference]. https://www.osti.gov/biblio/1148143

Modine, N.A. (2007). Understanding surface nanostructures in compound semiconductor alloys [Conference]. https://www.osti.gov/biblio/946297

Modine, N.A. (2007). Atomistic modeling of internal dissipation [Conference]. https://www.osti.gov/biblio/908708

Sullivan, J.P., Czaplewski, D., Friedmann, T.A., Modine, N.A., Wendt, J.R., & Wendt, J.R. (2006). Defect-related internal dissipation in mechanical resonators and the study of coupled mechanical systems. 10.2172/900851

Modine, N.A., Wright, A.F., Muller, R.P., Sears, M.P., Wills, A.E., Desjarlais, M.P., & Desjarlais, M.P. (2006). Beyond the local density approximation : improving density functional theory for high energy density physics applications. 10.2172/976954

van Ginhoven, R.M., Schultz, P.A., Modine, N.A., & Modine, N.A. (2006). Electrical Effects from Transient Neutron Irradiation of Silicon Devices [Conference]. https://www.osti.gov/biblio/1264226

Modine, N.A. (2006). Bridging from atoms to circuits in transient radiation effects models [Conference]. https://www.osti.gov/biblio/889428

Lippert, R.A., Modine, N.A., Wright, A.F., & Wright, A.F. (2006). The optimized effective potential with finite temperature. Journal of Physics Condensed Matter, 18(17), pp. 4295-4304. https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=33645906877&origin=inward

Modine, N.A., Wright, A.F., Muller, R.P., Sears, M.P., Wills, A.E., Desjarlais, M.P., & Desjarlais, M.P. (2006). Iterative optimized effective potential and exact exchange calculations at finite temperature [Conference]. https://www.osti.gov/biblio/957289

Cederberg, J.G., Chow, W.W., Modine, N.A., Lyo, S.K., Biefeld, R.M., & Biefeld, R.M. (2006). Quantum coherence in semiconductor nanostructures for improved lasers and detectors. 10.2172/878573

Modine, N.A. (2005). Center for integrated nanotechnologies scientist -- Normand A. Modine [Conference]. https://www.osti.gov/biblio/878589

Modine, N.A. (2005). Simulations of atomistic and electronic behavior [Conference]. https://www.osti.gov/biblio/901133