The multiconfiguration time-dependent Hartree-Fock method for quantum chemical calculations

We apply the multiconfiguration time-dependent Hartree-Fock method to electronic structure calculations and show that quantum chemical information can be obtained with this explicitly time-dependent approach. Different equations of motion are discussed, as well as the numerical cost. The two-electron integrals are calculated using a natural potential expansion, of which we describe the convergence behavior in detail.     

Noncommutative scalar solitons: existence and nonexistence

We study the variational equations for solitons in noncommutative scalar field theories in an even number of spatial dimensions. We prove the existence of spherically symmetric solutions for a sufficiently large noncommutativity parameter θ and we prove the absence of spherically symmetric solutions for small θ.     

Generalized CC-TDSCF and LCSA: The system-energy representation

Typical (sub)system-bath quantum dynamical problems are often investigated by means of (approximate) reduced equations of motion. Wavepacket approaches to the dynamics of the whole system have gained momentum in recent years and there is hope that properly designed approximations to the wavefunction will allow one to correctly describe the subsystem evolution. The continuous-configuration time-dependent self-consistent field (CC-TDSCF) and local coherent-state approximation (LCSA) methods, for instance, use a simple Hartree product of bath single-particle-functions for each discrete variable representation (DVR) state introduced in the Hilbert space of the subsystem. Here we focus on the above two methods and replace the DVR states with the eigenstates of the subsystem Hamiltonian, i.e., we adopt an energy-local representation for the subsystem. We find that stable and semiquantitative results are obtained for a number of dissipative problems, at the same (small) computational cost of the original methods. Furthermore, we find that both methods give very similar results, thus suggesting that coherent-states are well suited to describe (local) bath states. As a whole, present results highlight the importance of the system basis-set in the selected-multiconfiguration expansion of the wavefunction. They suggest that accurate and yet computationally cheap methods may be simply obtained from CC-TDSCF/LCSA by letting the subsystem states be variationally optimized.     

Deformations of algebroid stacks

In this paper we consider deformations of an algebroid stack on an étale groupoid. We construct a differential graded Lie algebra (DGLA) which controls this deformation theory. In the case when the algebroid is a twisted form of functions we show that this DGLA is quasiisomorphic to the twist of the DGLA of Hochschild cochains on the algebra of functions on the groupoid by the characteristic class of the corresponding gerbe.     

Algebraic index theorem

We prove the Atiyah-Singer index theorem where the algebra of pseudodifferential operators is replaced by an arbitrary deformation quantization of the algebra of functions on a symplectic manifold.Partially supported by NSF Grant DMS-9101817.     

Universal resources for measurement-based quantum computation

We investigate which entanglement resources allow universal measurement-based quantum computation via single-qubit operations. We find that any entanglement feature exhibited by the 2D cluster state must also be present in any other universal resource. We obtain a powerful criterion to assess the universality of graph states by introducing an entanglement measure which necessarily grows unboundedly with the system size for all universal resource states. Furthermore, we prove that graph states associated with 2D lattices such as the hexagonal and triangular lattice are universal, and obtain the first example of a universal nongraph state.     

Measurement-Based Quantum Computation and Undecidable Logic

We establish a connection between measurement-based quantum computation and the field of mathematical logic. We show that the computational power of an important class of quantum states called graph states, representing resources for measurement-based quantum computation, is reflected in the expressive power of (classical) formal logic languages defined on the underlying mathematical graphs. In particular, we show that for all graph state resources which can yield a computational speed-up with respect to classical computation, the underlying graphs—describing the quantum correlations of the states—are associated with undecidable logic theories. Here undecidability is to be interpreted in a sense similar to Gödel’s incompleteness results, meaning that there exist propositions, expressible in the above classical formal logic, which cannot be proven or disproven.     

The Baum-Connes Conjecture via Localization of Categories

We redefine the Baum-Connes assembly map using simplicial approximation in the equivariant Kasparov category. This interpretation is ideal for studying functorial properties and gives analogues of the Baum-Connes assembly map for all equivariant homology theories.     

Correlation among transport properties in ionically conducting cross-linked networks

Examination of the quantitative correlation between the ionic conductivity and the dynamic mechanical properties of cross-linked polyether networks filled with an inorganic salt supports the assumption that mobile ions and chains segments need the same free volume fraction for their diffusion. The spin-spin relaxation time of the different nuclei belonging either to the macromolecular chains or to the ionic species exhibits the same free volume dependence. From the study of the conductivity variations with respect to salt concentration it is concluded that its dissociation is probably complete even at relatively high concentration.