Coupling problem in thermal systems simulations

Building energy simulation is playing a key role in building design in order to reduce the energy consumption and, consequently, the CO2 emissions. An object-oriented tool called NEST is used to simulate all the phenomena that appear in a building. In the case of energy and momentum conservation and species transport, the current solver behaves well, but in the case of mass conservation it takes a lot of time to reach a solution. For this reason, in this work, instead of solving the continuity equations explicitly, an implicit method based on the Trust Region algorithm is proposed. Previously, a study of the properties of the model used by NEST-Building software has been done in order to simplify the requirements of the solver. For a building with only 9 rooms the new solver is a thousand times faster than the current method

Enhancing structure relaxations for first-principles codes: an approximate Hessian approach

We present a method for improving the speed of geometry relaxation by using a harmonic approximation for the interaction potential between nearest neighbor atoms to construct an initial Hessian estimate. The model is quite robust, and yields approximately a 30% or better reduction in the number of calculations compared to an optimized diagonal initialization. Convergence with this initializer approaches the speed of a converged BFGS Hessian, therefore it is close to the best that can be achieved. Hessian preconditioning is discussed, and it is found that a compromise between an average condition number and a narrow distribution in eigenvalues produces the best optimization.Comment: 9 pages, 3 figures, added references, expanded optimization sectio

Geometrical inverse preconditioning for symmetric positive definite matrices

We focus on inverse preconditioners based on minimizing $F(X) = 1-\cos(XA,I)$, where $XA$ is the preconditioned matrix and $A$ is symmetric and positive definite. We present and analyze gradient-type methods to minimize $F(X)$ on a suitable compact set. For that we use the geometrical properties of the non-polyhedral cone of symmetric and positive definite matrices, and also the special properties of $F(X)$ on the feasible set. Preliminary and encouraging numerical results are also presented in which dense and sparse approximations are included