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Register a new userQuantum Crystallography: Projectors and kernel subspaces preserving N-representability
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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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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.
QMA (Quantum Merlin-Arthur) is the quantum analogue of the class NP. There are a few QMA-complete problems, most notably the ``Local Hamiltonian problem introduced by Kitaev. In this dissertation we show some new QMA-complete problems. The first one is ``Consistency of Local Density Matrices: given several density matrices describing different (constant-size) subsets of an n-qubit system, decide whether these are consistent with a single global state. This problem was first suggested by Aharonov. We show that it is QMA-complete, via an oracle reduction from Local Hamiltonian. This uses algorithms for convex optimization with a membership oracle, due to Yudin and Nemirovskii. Next we show that two problems from quantum chemistry, ``Fermionic Local Hamiltonian and ``N-representability, are QMA-complete. These problems arise in calculating the ground state energies of molecular systems. N-representability is a key component in recently developed numerical methods using the contracted Schrodinger equation. Although these problems have been studied since the 1960s, it is only recently that the theory of quantum computation has allowed us to properly characterize their complexity. Finally, we study some special cases of the Consistency problem, pertaining to 1-dimensional and ``stoquastic systems. We also give an alternative proof of a result due to Jaynes: whenever local density matrices are consistent, they are consistent with a Gibbs state.
This work introduces a number of algebraic topology approaches, such as multicomponent persistent homology, multi-level persistent homology and electrostatic persistence for the representation, characterization, and description of small molecules and biomolecular complexes. Multicomponent persistent homology retains critical chemical and biological information during the topological simplification of biomolecular geometric complexity. Multi-level persistent homology enables a tailored topological description of inter- and/or intra-molecular interactions of interest. Electrostatic persistence incorporates partial charge information into topological invariants. These topological methods are paired with Wasserstein distance to characterize similarities between molecules and are further integrated with a variety of machine learning algorithms, including k-nearest neighbors, ensemble of trees, and deep convolutional neural networks, to manifest their descriptive and predictive powers for chemical and biological problems. Extensive numerical experiments involving more than 4,000 protein-ligand complexes from the PDBBind database and near 100,000 ligands and decoys in the DUD database are performed to test respectively the scoring power and the virtual screening power of the proposed topological approaches. It is demonstrated that the present approaches outperform the modern machine learning based methods in protein-ligand binding affinity predictions and ligand-decoy discrimination.
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.
We consider the question of characterising the incompatibility of sets of high-dimensional quantum measurements. We introduce the concept of measurement incompatibility in subspaces. That is, starting from a set of measurements that is incompatible, one considers the set of measurements obtained by projection onto any strict subspace of fixed dimension. We identify three possible forms of incompatibility in subspaces: (i) incompressible incompatibility: measurements that become compatible in every subspace, (ii) fully compressible incompatibility: measurements that remain incompatible in every subspace, and (iii) partly compressible incompatibility: measurements that are compatible in some subspace and incompatible in another. For each class we discuss explicit examples. Finally, we present some applications of these ideas. First we show that joint measurability and coexistence are two inequivalent notions of incompatibility in the simplest case of qubit systems. Second we highlight the implications of our results for tests of quantum steering.
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