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We present a real-space, non-periodic, finite-element formulation for Kohn–Sham density functional theory (KS-DFT). We transform the original variational problem into a local saddle-point problem, and show its well-posedness by proving the existence of minimizers. Further, we prove the convergence of finite-element approximations including numerical… (More)

- Phanish Suryanarayana, Kaushik Bhattacharya, Michael Ortiz
- J. Comput. Physics
- 2011

Related Articles High-temperature ferroelectric behaviors of poly(vinylidene fluoride-trifluoroethylene) copolymer ultrathin films with electroactive interlayers J. Appl. Phys. 111, 064506 (2012) The influence of Mn substitution on the local structure of Na0.5Bi0.5TiO3 crystals: Increased ferroelectric ordering and coexisting octahedral tilts J. Appl. Phys.… (More)

- Swarnava Ghosh, Phanish Suryanarayana
- Computer Physics Communications
- 2017

- Phanish Suryanarayana, Deepa Phanish
- J. Comput. Physics
- 2014

- Phanish Suryanarayana, Chiara Daraio, +8 authors Shaunak Sen
- 2011

Defects, though present in relatively minute concentrations, play a significant role in determining macroscopic properties. Even vacancies, the simplest and most common type of defect, are fundamental to phenomena like creep, spall and radiation ageing. This necessitates an accurate characterization of defects at physically relevant concentrations, which is… (More)

- Swarnava Ghosh, Phanish Suryanarayana
- Computer Physics Communications
- 2017

- Phanisri P. Pratapa, Phanish Suryanarayana, John E. Pask
- Computer Physics Communications
- 2016

We present the Clenshaw-Curtis Spectral Quadrature (SQ) method for real-space O(N) Density Functional Theory (DFT) calculations. In this approach, all quantities of interest are expressed as bilinear forms or sums over bilinear forms, which are then approximated by spatially localized Clenshaw-Curtis quadrature rules. This technique is identically… (More)

- Phanisri P. Pratapa, Phanish Suryanarayana, John E. Pask
- J. Comput. Physics
- 2016

- Swarnava Ghosh, Phanish Suryanarayana
- J. Comput. Physics
- 2016