Effect of quantization of vibrations on the structural properties of crystals

We study the structural effects produced by the quantization of vibrational degrees of freedom in periodic crystals at zero temperature. To this end we introduce a methodology based on mapping a suitable subspace of the vibrational manifold and solving the Schrödinger equation in it. A number of increasingly accurate approximations ranging from the quasiharmonic approximation (QHA) to the vibrational self-consistent field (VSCF) method and the exact solution are described. A thorough analysis of the approximations is presented for model monatomic and hydrogen-bonded chains, and results are presented for a linear H-F chain where the potential-energy surface is obtained via first-principles electronic structure calculations. We focus on quantum nuclear effects on the lattice constant and show that the VSCF is an excellent approximation, meaning that correlation between modes is not extremely important. The QHA is excellent for covalently bonded mildly anharmonic systems, but it fails for hydrogen-bonded ones. In the latter, the zero-point energy exhibits a nonanalytic behavior at the lattice constant where the H atoms center, which leads to a spurious secondary minimum in the quantum-corrected energy curve. An inexpensive anharmonic approximation of noninteracting modes appears to produce rather good results for hydrogen-bonded chains for small system sizes. However, it converges to the incorrect QHA results for increasing size. Isotope effects are studied for the first-principles H-F chain. We show how the lattice constant and the H-F distance increase with decreasing mass and how the QHA proves to be insufficient to reproduce this behavior.

Self-consistent geometry in the computation of the vibrational spectra of molecules

An exact and general approach to study molecular vibrations is provided by the Watson Hamiltonian. Within this framework, it is customary to omit the contribution of the terms with the vibrational angular momentum and the Watson term, especially for the study of large systems. We discover that this omission leads to results which depend on the choice of the reference structure. The self-consistent solution proposed here yields a geometry that coincides with the quantum averaged geometry of the Watson Hamiltonian and appears to be a promising way for the computation of the vibrational spectra of strongly anharmonic systems.

Multidimensional operator multipliers

We introduce multidimensional Schur multipliers and characterise them, generalising well-known results by Grothendieck and Peller. We define a multidimensional version of the two-dimensional operator multipliers studied recently by Kissin and Shulman. The multidimensional operator multipliers are defined as elements of the minimal tensor product of several C *-algebras satisfying certain boundedness conditions. In the case of commutative C*-algebras, the multidimensional operator multipliersreduce to continuousmul-tidimensional Schur multipliers. We show that the multiplierswith respect to some given representations of the corresponding C*-algebrasdo not change if the representations are replaced by approximately equivalent ones. We establish a non-commutative and multidimensional version of the characterisations by Grothendieck and Peller which shows that universal operator multipliers can be obtained ascertain weak limits of elements of the algebraic tensor product of the corresponding C *-algebras.

Compactness properties of operator multipliers

We continue the study of multidimensional operator multipliers initiated in~cite{jtt}. We introduce the notion of the symbol of an operator multiplier. We characterise completely compact operator multipliers in terms of their symbol as well as in terms of approximation by finite rank multipliers. We give sufficient conditions for the sets of compact and completely compact multipliers to coincide and characterise the cases where an operator multiplier in the minimal tensor product of two C*-algebras is automatically compact. We give a description of multilinear modular completely compact completely bounded maps defined on the direct product of finitely many copies of the C*-algebra of compact operators in terms of tensor products, generalising results of Saar

Bimodules over nest algebras and Deddens'

We generalise Dedden's Theorem for nest algebras to nest algebra bimodules. We define an object which extends the Jacobson radical of a nest algebra, and characterose it generalising a theorem of Erdos.

On the continuity of the support of masa-bimodules

We anounce results on the continuity of the map sending a masa-bimodule to its support. The proofs of the results will be published elsewhere.

Stable isomorphism of dual operator spaces

We prove that two dual operator spaces $X$ and $Y$ are stably isomorphic if and only if there exist completely isometric normal representations $phi$ and $psi$ of $X$ and $Y$, respectively, and ternary rings of operators $M_1, M_2$ such that $phi (X)= [M_2^*psi (Y)M_1]^{-w^*}$ and $psi (Y)=[M_2phi (X)M_1^*].$ We prove that this is equivalent to certain canonical dual operator algebras associated with the operator spaces being stably isomorphic. We apply these operator space results to prove that certain dual operator algebras are stably isomorphic if and only if they are isomorphic. We provide examples motivated by CSL algebra theory.

Tolstoy, stories, and facilitating insight in end of life care: Exploring ethics through vicarious experience (with Glackin M and Henry R)

Facilitating moral insight in end of life care can be challenging, and the purpose of this paper is to illustrate how this can be nurtured by means of creative literature. Tolstoy's Death of Ivan Ilych is presented as an example of such literature. Aristotle's Nichomean Ethics provides the philosophical underpinning for the method used. Sources also include the nursing literature, and students' evaluations of the impact of Tolstoy's novella on their ability to perceive the ethical issues arising in end of life care. Comments from evaluations were analysed and significant themes emerged. Students' comments clearly support the suggestion that use of this novella has facilitated insight into ethical issues at the end of life. Evaluations also indicate that vicarious experience gained through reading this novella has helped to nurture sensitivity and professional insight into the importance of compassion and offering ‘comfort’ to the dying person.

Normalisers, nest algebras and tensor products

We show that if $\cl A$ is the tensor product of finitely many continuous nest algebras, $\cl B$ is a CDCSL algebra and $\cl A$ and $\cl B$ have the same normaliser semi-group then either $\cl A = \cl B$ or $\cl A^* = \cl B$.

Convergence of bimodules over maximal abelian selfadjoint algebras

We prove a continuity result for the map sending a masa-bimodule to its support. We characterise the convergence of a net of weakly closed convex hulls of bilattices in terms of the convergence of the corresponding supports, and establish a lower-semicontinuity result for the map sending a support to the corresponding masa-bimodule.