Publications

Peer-reviewed Journal and conference publications:  (* indicates either corresponding or one of the lead authors)

Under Submission:

• Raj Maddipati, Dhruthi Boddapatia, Elangannan Arunan, Phani Motamarri*, Konduri Aditya: Enhancing chemical pathway analysis in atomistic simulations through bond order distributions and molecular vibrational analysis. 

• Gourab Panigrahi, Phani Motamarri*: Matrix-free algorithms for ab initio calculations on distributed CPU architectures using finite-element discretization. 

• Srinibas Nandi, Kartick Ramakrishnan, Gopalakrishnan Sai Gautam, Phani Motamarri*:  Energetics and ion transport in solid-electrolyte materials using finite-element DFT calculations: Benchmarking studies.

• Kartick Ramakrishnan, Phani Motamarri*:  PAW-DFT-FE -- GPU accelerated computational algorithms for large-scale density functional theory calculations using finite-element discretization of projector-augmented wave method. 

• Kartikeya Srivastava, Avadhoot Sinkar, Parag Tandaiya, Phani Motamarri*:  An atomistic viewpoint for modelling shear transformation zones in metallic glasses. 

• Sundaresan G, Phani Motamarri*: Communication-optimal parallel slicing algorithm for large-scale sparse eigenvalue problems.

• Kartick Ramakrishnan, Phani Motamarri* : Generalized force approach for ionic forces and unit-cell stresses in density functional theory

calculations using projector-augmented wave method

Published/Accepted/Submitted:

• Nikhil Kodali, Kartick Ramakrishnan, Phani Motamarri*: Residual-based Chebyshev filtered subspace iteration for sparse Hermitian eigenvalue problems tolerant to inexact matrix-vector products (under review)  (https://doi.org/10.48550/arXiv.2503.22652)

• Kartick Ramakrishnan, Sai Gautam Gopalakrishnan, Phani Motamarri*: Real-space methods for ab initio modelling of surfaces and interfaces under external potential bias  (under review) (https://doi.org/10.48550/arXiv.2504.00998) 

• Nikhil Kodali, Phani Motamarri*: Finite-element based methods for non-collinear magnetism and spin-orbit coupling in real-space pseudopotential density functional theory calculations (accepted in Physical Review B) https://doi.org/10.48550/arXiv.2410.02754

• Ashish Rout, Rushikesh Pawar, Satadeep Bhattacharjee, Phani Motamarri*:  Robust light-weight graph neural network frameworks for accelerating crystal structure prediction (under revisions in Journal of Chemical Information and Modeling)

• Kartick Ramakrishnan, Sambit Das, Phani Motamarri*:  Fast and scalable finite-element-based approach for density functional theory calculations using projector-augmented wave method, Physical Review B, 111, 035101 (2025)

• Gourab Panigrahi, Nikhil Kodali, Debashis Panda, Phani Motamarri*, Fast hardware-aware matrix-free algorithms for higher-order finite-element discretized matrix multivector products on distributed systems, Journal of Parallel and Distributed Computing, 192, 104925 (2024)

• Sambit Das, Bikash Kanungo, Vishal Subramanian, Gourab Panigrahi, Phani Motamarri, David M Rogers, Paul Zimmerman, Vikram Gavini:  Large-scale materials modeling at quantum accuracy: Ab initio simulations of quasicrystals and interacting extended defects in metallic alloys, Proceedings of SC23, The International Conference for High Performance Computing, Networking, Storage, and Analysis, Article No. 1 (2023) [Winning Team of 2023 ACM Gordon Bell Prize]

• Sambit Das, Phani Motamarri*, Vikram Gavini: DFT-FE Code: Systematically convergent large-scale DFT calculations using a finite element basis in "Roadmap on electronic structure codes in the exascale era",  Modelling and Simulation in Materials Science and Engineering, 31, 063301(2023)

• Kartick Ramakrishnan, Sai Krishna Kishore Nori, Seung-Cheol Lee, Gour P Das, Satadeep Bhattacharjee, Phani Motamarri*: Chemical Bonding in Large Systems Using Projected Population Analysis from Real-Space Density Functional Theory Calculations, Journal of Chemical Theory and Computation, 19, 4216–4231 (2023)

• Sameer Raju Khadatkar, Phani Motamarri*: Subspace recursive Fermi-operator expansion strategies for large-scale DFT eigenvalue problems on HPC architectures”, The Journal of Chemical Physics, 159, 031102 (2023)

• Sambit Das, Phani Motamarri*, Vishal Subramanian , David M. Rogers , Vikram Gavini: DFT-FE 1.0 : A massively parallel hybrid CPU-GPU density functional theory code using finite-element discretization, Computer Physics Communications, 280 (2022) 108473

• Ian Lin, Phani Motamarri*, Vikram Gavini: Tensor-structured algorithm for reduced-order scaling large-scale Kohn-Sham density functional theory calculations, npj Computational Materials 7, 50 (2021). 

• Roman Zhuravel, Haichao Huang, Georgia Polycarpou, Phani Motamarri, Liat Katrivas, Dvir Rotem, Joseph Sperling, Alexander B. Kotlyar, Linda A. Zotti, Juan Carlos Cuevas, Vikram Gavini, Spiros S. Skourtis and Danny Porath: Backbone Charge Transport in Double Stranded DNA, Nature Nanotechnology 15, 836–840 (2020)  

• Ilker Temizer, Phani Motamarri, Vikram Gavini: NURBS-based non-periodic finite element framework for Kohn-Sham density functional theory calculations, Journal of Computational Physics, 410 (2020) 109364.

• Phani Motamarri*, Sambit Das, Shiva Rudraraju, Krishnendu Ghosh, Denis Davydov, Vikram Gavini: DFT-FE — A massively parallel adaptive finite-element code for large-scale density functional theory calculations, Computer Physics Communications, 246 (2020) 106853. 

• Sambit Das, Phani Motamarri*, Vikram Gavini, Bruno Turcksin, Ying Wai Li, Brent Leback: Fast, scalable and accurate finite-element based ab-initio calculations using mixed precision computing: 46 PFLOPS simulation of a metallic dislocation system. Proceedings of SC19, The International Conference for High Performance Computing, Networking, Storage, and Analysis (2019). (2019 ACM Gordon Bell Prize Finalist Paper ) .

• Aaegesen et al. PRISMS–An Integrated, Open Source Framework for Accelerating Predictive Structural Materials Science, Journal of Mechanics–J. Min. Met. Mat. S, (2018)1-17

• Phani Motamarri*, Vikram Gavini: Configurational force approach for atomic relaxations in electronic-structure calculations using Kohn-Sham density functional theory. Physical Review B, 97 (2018) 165132.

• Phani Motamarri*, Kaushik Bhattacharya, Michael Ortiz, Vikram Gavini: Spectrum splitting approach for Fermi-operator expansion in all-electron Kohn-Sham DFT calculations, Physical Review B, 95 (2017) 035111.

• Phani Motamarri*, Thomas Blesgen, Vikram Gavini: Tucker-tensor algorithm for large scale Kohn-Sham density functional theory calculations, Physical Review B, 93 (2016) 125104. 

• Phani Motamarri*, Vikram Gavini: Subquadratic-scaling subspace projection method for large-scale Kohn-Sham density functional theory calculations using spectral finite-element discretization, Physical Review B, 90 (2014) 115127.

• Phani Motamarri*, Mike Nowak, Kenneth Leiter, Jaroslaw Knap,Vikram Gavini: Higher-order adaptive finite-element methods for Kohn-Sham density functional theory, Journal of Computational Physics, 253 (2013) 308-343.

• Phani Motamarri*, Mrinal Iyer, Jaroslaw Knap,Vikram Gavini: Higher-order adaptive finite-element methods for orbital-free density functional theory, Journal of Computational Physics, 231 (2012) 6596-6621.

• Phani Motamarri*, Anand Ramani, Anshul Kaushik: Structural topology synthesis with dynamics and nonlinearities using equivalent linear systems, Structural and Multidisciplinary Optimization, 45 (2012) 545.

• Phani Motamarri*, Srinivasan Suryanarayan: Unified analytical solution for dynamic elastic buckling of beams for various boundary conditions and loading rates, International Journal of Mechanical Sciences, 56 (2012) 60.

• C. S. Jog, Phani Motamarri*: An energy-momentum conserving algorithm for nonlinear transient analysis within the framework of hybrid elements, Journal of Mechanics of Materials and Structures, 4 (2009) 157.

• M. Phani Sudheer*, Ravi S. Nanjundiah and A. S. Vasudevamurthy: Revisiting the slow manifold of the Lorenz-Krishnamurthy Quintet, Discrete and Continuous Dynamical Systems-Series B, 6 (2006) 1403.