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We study the computational complexity of the N-representability problem in quantum chemistry. We show that this problem is QMA-complete, which is the quantum generalization of NP-complete. Our proof uses a simple mapping from spin systems to fermionic systems, as well as a convex optimization technique that reduces the problem of finding ground states to N-representability.
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Finding the ground state energy of electrons subject to an external electric field is a fundamental problem in computational chemistry. We prove that this electronic-structure problem, when restricted to a fixed single-particle basis and fixed number of electrons, is QMA-complete. Schuch and Verstraete have shown hardness for the electronic-structure problem with an additional site-specific external magnetic field, but without the restriction to a fixed basis. In their reduction, a local Hamiltonian on qubits is encoded in the site-specific magnetic field. In our reduction, the local Hamiltonian is encoded in the choice of spatial orbitals used to discretize the electronic-structure Hamiltonian. As a step in their proof, Schuch and Verstraete show a reduction from the antiferromagnetic Heisenberg Hamiltonian to the Fermi-Hubbard Hamiltonian. We combine this reduction with the fact that the antiferromagnetic Heisenberg Hamiltonian is QMA-hard to observe that the Fermi-Hubbard Hamiltonian on generic graphs is QMA-hard, even when all the hopping coefficients have the same sign. We then reduce from Fermi-Hubbard by showing that an instance of Fermi-Hubbard can be closely approximated by an instance of the Electronic-Structure Hamiltonian in a fixed basis. Finally, we show that estimating the energy of the lowest-energy Slater-determinant state (i.e., the Hartree-Fock state) is NP-complete for the Electronic-Structure Hamiltonian in a fixed basis.
The Local Hamiltonian problem is the problem of estimating the least eigenvalue of a local Hamiltonian, and is complete for the class QMA. The 1D problem on a chain of qubits has heuristics which work well, while the 13-state qudit case has been shown to be QMA-complete. We show that this problem remains QMA-complete when the dimensionality of the qudits is brought down to 8.
The Non-Identity Check problem asks whether a given a quantum circuit is far away from the identity or not. It is well known that this problem is QMA-Complete cite{JWB05}. In this note, it is shown that the Non-Identity Check problem remains QMA-Complete for circuits of short depth. Specifically, we prove that for constant depth quantum circuit in which each gate is given to at least $Omega(log n)$ bits of precision, the Non-Identity Check problem is QMA-Complete. It also follows that the hardness of the problem remains for polylogarithmic depth circuit consisting of only gates from any universal gate set and for logarithmic depth circuit using some specific universal gate set.
From a geometric point of view, Paulis exclusion principle defines a hypersimplex. This convex polytope describes the compatibility of $1$-fermion and $N$-fermion density matrices, therefore it coincides with the convex hull of the pure $N$-representable $1$-fermion density matrices. Consequently, the description of ground state physics through $1$-fermion density matrices may not necessitate the intricate pure state generalized Pauli constraints. In this article, we study the generalization of the $1$-body $N$-representability problem to ensemble states with fixed spectrum $mathbf{w}$, in order to describe finite-temperature states and distinctive mixtures of excited states. By employing ideas from convex analysis and combinatorics, we present a comprehensive solution to the corresponding convex relaxation, thus circumventing the complexity of generalized Pauli constraints. In particular, we adapt and further develop tools such as symmetric polytopes, sweep polytopes, and Gale order. For both fermions and bosons, generalized exclusion principles are discovered, which we determine for any number of particles and dimension of the $1$-particle Hilbert space. These exclusion principles are expressed as linear inequalities satisfying hierarchies determined by the non-zero entries of $mathbf{w}$. The two families of polytopes resulting from these inequalities are part of the new class of so-called lineup polytopes.
Consider a projector matrix P, representing the first order reduced density matrix in a basis of orthonormal atom-centric basis functions. A mathematical question arises, and that is, how to break P into its natural component kernel projector matrices, while preserving N-representability of P. The answer relies upon 2- projector triple products, PjPPj. The triple product solutions, applicable within the quantum crystallography of large molecules, are determined by a new form of the Clinton equations, which - in their original form - have long been used to ensure N-representability of density matrices consistent with X-ray diffraction scattering factors.
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