76,617 research outputs found
Excited state geometry optimization with the density matrix renormalization group as applied to polyenes
We describe and extend the formalism of state-specific analytic density
matrix renormalization group (DMRG) energy gradients, first used by Liu et al
(J. Chem. Theor.Comput. 9, 4462 (2013)). We introduce a DMRG wavefunction
maximum overlap following technique to facilitate state-specific DMRG excited
state optimization. Using DMRG configuration interaction (DMRG-CI) gradients we
relax the low-lying singlet states of a series of trans-polyenes up to C20H22.
Using the relaxed excited state geometries as well as correlation functions, we
elucidate the exciton, soliton, and bimagnon ("single-fission") character of
the excited states, and find evidence for a planar conical intersection
State-of-the-art in aerodynamic shape optimisation methods
Aerodynamic optimisation has become an indispensable component for any aerodynamic design over the past 60 years, with applications to aircraft, cars, trains, bridges, wind turbines, internal pipe flows, and cavities, among others, and is thus relevant in many facets of technology. With advancements in computational power, automated design optimisation procedures have become more competent, however, there is an ambiguity and bias throughout the literature with regards to relative performance of optimisation architectures and employed algorithms. This paper provides a well-balanced critical review of the dominant optimisation approaches that have been integrated with aerodynamic theory for the purpose of shape optimisation. A total of 229 papers, published in more than 120 journals and conference proceedings, have been classified into 6 different optimisation algorithm approaches. The material cited includes some of the most well-established authors and publications in the field of aerodynamic optimisation. This paper aims to eliminate bias toward certain algorithms by analysing the limitations, drawbacks, and the benefits of the most utilised optimisation approaches. This review provides comprehensive but straightforward insight for non-specialists and reference detailing the current state for specialist practitioners
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