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 Presenation]. 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 Presenation]. 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 Presenation]. 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 Presenation]. 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