Pages that link to "Item:Q1019325"

The following pages link to Quasi-continuum orbital-free density-functional theory: a route to multi-million atom non-periodic DFT calculation (Q1019325):

Displaying 23 items.

• Augmented Lagrangian formulation of orbital-free density functional theory (Q349483) (← links)
• A comparative study of fracture in Al: quantum mechanical vs. empirical atomistic description (Q361362) (← links)
• Non-local energetics of random heterogeneous lattices (Q361406) (← links)
• A field theoretical approach to the quasi-continuum method (Q361430) (← links)
• A homogenization analysis of the field theoretic approach to the quasi-continuum method (Q361432) (← links)
• Approximation of the electron density of aluminium clusters in tensor-product format (Q419613) (← links)
• Iterative methods for the force-based quasicontinuum approximation: analysis of a 1D model problem (Q660253) (← links)
• Higher-order finite-difference formulation of periodic orbital-free density functional theory (Q729423) (← links)
• Grid-based electronic structure calculations: the tensor decomposition approach (Q729516) (← links)
• Atomistic-to-continuum multiscale modeling with long-range electrostatic interactions in ionic solids (Q748722) (← links)
• Central summation in the quasicontinuum method (Q904779) (← links)
• Non-periodic finite-element formulation of Kohn-Sham density functional theory (Q989004) (← links)
• Stability, instability, and error of the force-based quasicontinuum approximation (Q993331) (← links)
• Chemical compound design using nuclear charge distributions (Q1617573) (← links)
• A sublinear-scaling approach to density-functional-theory analysis of crystal defects (Q2119163) (← links)
• Large scale \textit{ab-initio} simulations of dislocations (Q2122748) (← links)
• Convergence study of isogeometric analysis based on Bézier extraction in electronic structure calculations (Q2422897) (← links)
• Higher-order adaptive finite-element methods for orbital-free density functional theory (Q2446907) (← links)
• DFT-FE - a massively parallel adaptive finite-element code for large-scale density functional theory calculations (Q2698744) (← links)
• Linear Stationary Iterative Methods for the Force-Based Quasicontinuum Approximation (Q2897269) (← links)
• Circumventing Curse of Dimensionality in the Solution of Highly Multidimensional Models Encountered in Quantum Mechanics Using Meshfree Finite Sums Decomposition (Q3601894) (← links)
• A Posteriori Error Estimates for Adaptive QM/MM Coupling Methods (Q5005208) (← links)
• Finite Temperature Cauchy--Born Rule and Stability of Crystalline Solids with Point Defects (Q5022758) (← links)