1,021,622 research outputs found
Efficient calculation of electronic structure using O(N) density functional theory
We propose an efficient way to calculate the electronic structure of large
systems by combining a large-scale first-principles density functional theory
code, Conquest, and an efficient interior eigenproblem solver, the
Sakurai-Sugiura method. The electronic Hamiltonian and charge density of large
systems are obtained by \conquest and the eigenstates of the Hamiltonians are
then obtained by the Sakurai-Sugiura method. Applications to a hydrated DNA
system, and adsorbed P2 molecules and Ge hut clusters on large Si substrates
demonstrate the applicability of this combination on systems with 10,000+ atoms
with high accuracy and efficiency.Comment: Submitted to J. Chem. Theor. Compu
Second order adjoints for solving PDE-constrained optimization problems
Inverse problems are of utmost importance in many fields of science and engineering. In the
variational approach inverse problems are formulated as PDE-constrained optimization problems,
where the optimal estimate of the uncertain parameters is the minimizer of a certain cost
functional subject to the constraints posed by the model equations. The numerical solution
of such optimization problems requires the computation of derivatives of the model output
with respect to model parameters. The first order derivatives of a cost functional (defined
on the model output) with respect to a large number of model parameters can be calculated
efficiently through first order adjoint sensitivity analysis. Second order adjoint models
give second derivative information in the form of matrix-vector products between the Hessian
of the cost functional and user defined vectors. Traditionally, the construction of second
order derivatives for large scale models has been considered too costly. Consequently, data
assimilation applications employ optimization algorithms that use only first order derivative
information, like nonlinear conjugate gradients and quasi-Newton methods.
In this paper we discuss the mathematical foundations of second order adjoint sensitivity
analysis and show that it provides an efficient approach to obtain Hessian-vector products. We
study the benefits of using of second order information in the numerical optimization process
for data assimilation applications. The numerical studies are performed in a twin experiment
setting with a two-dimensional shallow water model. Different scenarios are considered with
different discretization approaches, observation sets, and noise levels. Optimization algorithms
that employ second order derivatives are tested against widely used methods that require
only first order derivatives. Conclusions are drawn regarding the potential benefits and the
limitations of using high-order information in large scale data assimilation problems
An optimal subgradient algorithm for large-scale convex optimization in simple domains
This paper shows that the optimal subgradient algorithm, OSGA, proposed in
\cite{NeuO} can be used for solving structured large-scale convex constrained
optimization problems. Only first-order information is required, and the
optimal complexity bounds for both smooth and nonsmooth problems are attained.
More specifically, we consider two classes of problems: (i) a convex objective
with a simple closed convex domain, where the orthogonal projection on this
feasible domain is efficiently available; (ii) a convex objective with a simple
convex functional constraint. If we equip OSGA with an appropriate
prox-function, the OSGA subproblem can be solved either in a closed form or by
a simple iterative scheme, which is especially important for large-scale
problems. We report numerical results for some applications to show the
efficiency of the proposed scheme. A software package implementing OSGA for
above domains is available
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