Tensor factorizations of local second-order M{\o}ller Plesset theory

Efficient electronic structure methods can be built around efficient tensor representations of the wavefunction. Here we describe a general view of tensor factorization for the compact representation of electronic wavefunctions. We use these ideas to construct low-complexity representations of the doubles amplitudes in local second order M{\o}ller-Plesset perturbation theory. We introduce two approximations - the direct orbital specific virtual approximation and the full orbital specific virtual approximation. In these approximations, each occupied orbital is associated with a small set of correlating virtual orbitals. Conceptually, the representation lies between the projected atomic orbital representation in Pulay-Saeb{\o} local correlation theories and pair natural orbital correlation theories. We have tested the orbital specific virtual approximations on a variety of systems and properties including total energies, reaction energies, and potential energy curves. Compared to the Pulay-Saeb{\o} ansatz, we find that these approximations exhibit favourable accuracy and computational times, while yielding smooth potential energy curves

Rigorous Simulations of 3D Patterns on Extreme Ultraviolet Lithography Masks

Simulations of light scattering off an extreme ultraviolet lithography mask with a 2D-periodic absorber pattern are presented. In a detailed convergence study it is shown that accurate results can be attained for relatively large 3D computational domains and in the presence of sidewall-angles and corner-roundings.Comment: SPIE Europe Optical Metrology, Conference Proceeding

Rigorous Simulation of 3D Masks

We perform 3D lithography simulations by using a finite-element solver. To proof applicability to real 3D problems we investigate DUV light propagation through a structure of size 9 microns times 4 microns times 65 nm. On this relatively large computational domain we perform rigorous computations (No Hopkins) taking into account a grid of 11 times 21 source points with two polarization directions each. We obtain well converged results with an accuracy of the diffraction orders of about one percent. The results compare well to experimental aerial imaging results. We further investigate the convergence of 3D solutions towards quasi-exact results obtained with different methods.Comment: 8 pages, 5 figures (see original publication for images with a better resolution

A literature survey of low-rank tensor approximation techniques

During the last years, low-rank tensor approximation has been established as a new tool in scientific computing to address large-scale linear and multilinear algebra problems, which would be intractable by classical techniques. This survey attempts to give a literature overview of current developments in this area, with an emphasis on function-related tensors