3,638 research outputs found
The computational complexity of density functional theory
Density functional theory is a successful branch of numerical simulations of
quantum systems. While the foundations are rigorously defined, the universal
functional must be approximated resulting in a `semi'-ab initio approach. The
search for improved functionals has resulted in hundreds of functionals and
remains an active research area. This chapter is concerned with understanding
fundamental limitations of any algorithmic approach to approximating the
universal functional. The results based on Hamiltonian complexity presented
here are largely based on \cite{Schuch09}. In this chapter, we explain the
computational complexity of DFT and any other approach to solving electronic
structure Hamiltonians. The proof relies on perturbative gadgets widely used in
Hamiltonian complexity and we provide an introduction to these techniques using
the Schrieffer-Wolff method. Since the difficulty of this problem has been well
appreciated before this formalization, practitioners have turned to a host
approximate Hamiltonians. By extending the results of \cite{Schuch09}, we show
in DFT, although the introduction of an approximate potential leads to a
non-interacting Hamiltonian, it remains, in the worst case, an NP-complete
problem.Comment: Contributed chapter to "Many-Electron Approaches in Physics,
Chemistry and Mathematics: A Multidisciplinary View
Technical Report: Compressive Temporal Higher Order Cyclostationary Statistics
The application of nonlinear transformations to a cyclostationary signal for
the purpose of revealing hidden periodicities has proven to be useful for
applications requiring signal selectivity and noise tolerance. The fact that
the hidden periodicities, referred to as cyclic moments, are often compressible
in the Fourier domain motivates the use of compressive sensing (CS) as an
efficient acquisition protocol for capturing such signals. In this work, we
consider the class of Temporal Higher Order Cyclostationary Statistics (THOCS)
estimators when CS is used to acquire the cyclostationary signal assuming
compressible cyclic moments in the Fourier domain. We develop a theoretical
framework for estimating THOCS using the low-rate nonuniform sampling protocol
from CS and illustrate the performance of this framework using simulated data
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