Solvers for Large-Scale Electronic Structure Theory: ELPA and ELSI

Authors: Karpov, Petr, Marek, Andreas, Melson, Tobias, Pöppl, Alexander, Yu, Victor Wen-zhe, Hourahine, Ben, Garcia, Alberto, Dawson, William, Yao, Yi, Huhn, William, Moussa, Jonathan, Hall, Sam, Maurer, Reinhard, Herath, Uthpala, Lion, Konstantin, Kokott, Sebastian, Blum, Volker

Subject Terms: Condensed Matter - Materials Science, Physics - Computational Physics

Access URL: http://arxiv.org/abs/2502.02460

Stability and diffusion of oxygen vacancies in LaNiO$_3$: a DMFT study

Authors: Herath, Uthpala, Singh, Vijay, Bhat, Soumya S., Park, Hyowon, Romero, Aldo H.

Subject Terms: Condensed Matter - Strongly Correlated Electrons, Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/2212.07348

MechElastic: A Python Library for Analysis of Mechanical and Elastic Properties of Bulk and 2D Materials

Authors: Singh, Sobhit, Lang, Logan, Dovale-Farelo, Viviana, Herath, Uthpala, Tavadze, Pedram, Coudert, François-Xavier, Romero, Aldo H.

Source: Computer Physics Communications 267, 108068 (2021)

Subject Terms: Condensed Matter - Materials Science, Condensed Matter - Other Condensed Matter, Physics - Computational Physics

Access URL: http://arxiv.org/abs/2012.04758

Expanding PyProcar for new features, maintainability, and reliability

Authors: Lang, Logan, Tavadze, Pedram, Tellez, Andres, Bousquet, Eric, Xu, He, Muñoz, Francisco, Vasquez, Nicolas, Herath, Uthpala, Romero, Aldo H.

Source: In Computer Physics Communications April 2024 297

DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages

Authors: Singh, Vijay, Herath, Uthpala, Wah, Benny, Liao, Xingyu, Romero, Aldo H., Park, Hyowon

Subject Terms: Condensed Matter - Strongly Correlated Electrons

Access URL: http://arxiv.org/abs/2002.00068

PyProcar: A Python library for electronic structure pre/post-processing

Authors: Herath, Uthpala, Tavadze, Pedram, He, Xu, Bousquet, Eric, Singh, Sobhit, Muñoz, Francisco, Romero, Aldo H.

Subject Terms: Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/1906.11387

DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various density functional theory packages

Authors: Singh, Vijay, Herath, Uthpala, Wah, Benny, Liao, Xingyu, Romero, Aldo H., Park, Hyowon

Source: Computer physics communications. 261

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100135615911.0x000001&indx=1&recIds=ETOCvdc_100135615911.0x000001

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PyProcar: A Python library for electronic structure pre/post-processing

Authors: Herath, Uthpala, Tavadze, Pedram, He, Xu, Bousquet, Eric, Singh, Sobhit, Muñoz, Francisco, Romero, Aldo H.

Source: Computer physics communications. 251

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100115538820.0x000001&indx=1&recIds=ETOCvdc_100115538820.0x000001