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Ralf Meyer

Publications and source records attributed to Ralf Meyer.

At least 37 records · Page 2Linked to original sources
arXiv2022

Ligand additivity relationships enable efficient exploration of transition metal chemical space

To accelerate exploration of chemical space, it is necessary to identify the compounds that will provide the most additional information or value. A large-scale analysis of mononuclear octahedral transition metal complexes deposited in an experimental database confirms an under-representation of lower-symmetry complexes. From a set of around 1000 previously studied Fe(II) complexes, we show that the theoretical space of synthetically accessible complexes formed from the relatively small number of unique ligands is significantly (ca. 816k) larger. For the properties of these complexes, we validate the concept of ligand additivity by inferring heteroleptic properties from a stoichiometric combination of homoleptic complexes. An improved interpolation scheme that incorporates information about cis and trans isomer effects predicts the adiabatic spin-splitting energy to around 2 kcal/mol and the HOMO level to less than 0.2 eV. We demonstrate a multi-stage strategy to discover leads from the 816k Fe(II) complexes within a targeted property region. We carry out a coarse interpolation from homoleptic complexes that we refine over a subspace of ligands based on the likelihood of generating complexes with targeted properties. We validate our approach on 9 new binary and ternary complexes predicted to be in a targeted zone of discovery, suggesting opportunities for efficient transition metal complex discovery.

physics.chem-ph↗
arXiv2022

A Transferable Recommender Approach for Selecting the Best Density Functional Approximations in Chemical Discovery

Approximate density functional theory (DFT) has become indispensable owing to its cost-accuracy trade-off in comparison to more computationally demanding but accurate correlated wavefunction theory. To date, however, no single density functional approximation (DFA) with universal accuracy has been identified, leading to uncertainty in the quality of data generated from DFT. With electron density fitting and transfer learning, we build a DFA recommender that selects the DFA with the lowest expected error with respect to gold standard but cost-prohibitive coupled cluster theory in a system-specific manner. We demonstrate this recommender approach on vertical spin-splitting energy evaluation for challenging transition metal complexes. Our recommender predicts top-performing DFAs and yields excellent accuracy (ca. 2 kcal/mol) for chemical discovery, outperforming both individual transfer learning models and the single best functional in a set of 48 DFAs. We demonstrate the transferability of the DFA recommender to experimentally synthesized compounds with distinct chemistry.

physics.chem-ph↗
arXiv2022

Existence of groupoid models for diagrams of groupoid correspondences

This article continues the study of diagrams in the bicategory of étale groupoid correspondences. We prove that any such diagram has a groupoid model and that the groupoid model is a locally compact étale groupoid if the diagram is locally compact and proper. A key tool for this is the relative Stone-Čech compactification for spaces over a locally compact Hausdorff space.

math.CT↗
arXiv2022

Groupoid models for diagrams of groupoid correspondences

A diagram of groupoid correspondences is a homomorphism to the bicategory of étale groupoid correspondences. We study examples of such diagrams, including complexes of groups and self-similar higher-rank graphs. We encode the diagram in a single groupoid, which we call its groupoid model. The groupoid model is defined so that there is a natural bijection between its actions on a space and suitably defined actions of the diagram. We describe the groupoid model in several cases, including a complex of groups or a self-similar group. We show that the groupoid model is a bilimit in the bicategory of groupoid correspondences.

math.CT↗
arXiv2021

The bicategory of groupoid correspondences

We define a bicategory with étale, locally compact groupoids as objects and suitable correspondences, that is, spaces with two commuting actions as arrows; the 2-arrows are injective, equivariant continuous maps. We prove that the usual recipe for composition makes this a bicategory, carefully treating also non-Hausdorff groupoids and correspondences. We extend the groupoid C*-algebra construction to a homomorphism from this bicategory to that of C*-algebra correspondences. We describe the C*-algebras of self-similar groups, higher-rank graphs, and discrete Conduché fibrations in our setup.

math.OA↗
arXiv2021

Aperiodicity: the almost extension property and uniqueness of pseudo-expectations

We prove implications among the conditions in the title for an inclusion of a C*-algebra A in a C*-algebra B, and we also relate this to several other properties in case B is a crossed product for an action of a group, inverse semigroup or an étale groupoid on A. We show that an aperiodic C*-inclusion has a unique pseudo-expectation. If, in addition, the unique pseudo-expectation is faithful, then A supports B in the sense of the Cuntz preorder. The almost extension property implies aperiodicity, and the converse holds if B is separable. A crossed product inclusion has the almost extension property if and only if the dual groupoid of the action is topologically principal. Topologically free actions are always aperiodic. If A is separable or of Type I, then topological freeness, aperiodicity and having a unique pseudo-expectation are equivalent to the condition that A detects ideals in all intermediate C*-algebras. If, in addition, B is separable, then all these conditions are equivalent to the almost extension property.

math.OA↗
arXiv2020

On the classification of group actions on C*-algebras up to equivariant KK-equivalence

We study the classification of group actions on C*-algebras up to equivariant KK-equivalence. We show that any group action is equivariantly KK-equivalent to an action on a simple, purely infinite C*-algebra. We show that a conjecture of Izumi is equivalent to an equivalence between cocycle conjugacy and equivariant KK-equivalence for actions of torsion-free amenable groups on Kirchberg algebras. Let G be a cyclic group of prime order. We describe its actions up to equivariant KK-equivalence, based on previous work by Manuel Köhler. In particular, we classify actions of G on stabilised Cuntz algebras in the equivariant bootstrap class up to equivariant KK-equivalence.

math.KT↗
arXiv2020

Braided free orthogonal quantum groups

We construct some braided quantum groups over the circle group. These are analogous to the free orthogonal quantum groups and generalise the braided quantum SU(2) groups for complex deformation parameter. We describe their irreducible representations and fusion rules and study when they are monoidally equivalent.

math.OA↗
arXiv2020

Aperiodicity, topological freeness and pure outerness: from group actions to Fell bundles

We generalise various non-triviality conditions for group actions to Fell bundles over discrete groups and prove several implications between them. We also study sufficient criteria for the reduced section C*-algebra C_r(B) of a Fell bundle (B_g) to be strongly purely infinite. If the unit fibre A=B_e contains an essential ideal that is separable or of Type I, then the Fell bundle is aperiodic if and only if it is topologically free. If, in addition, G=Z or G=Z/p for a square-free number p, then these equivalent conditions are satisfied if and only if A detects ideals in C_r(B), if and only if A^+ \ {0} supports C_r(B) in the Cuntz sense. For G as above and arbitrary A, C_r(B) is simple if and only if the Fell bundle B is minimal and pointwise outer. In general, B is aperiodic if and only if each of its non-trivial fibres has a non-trivial Connes spectrum. If G is finite or if A contains an essential ideal that is of Type I or simple, then aperiodicity is equivalent to pointwise pure outerness.

math.OA↗
arXiv2019

Non-Archimedean analytic cyclic homology

Let $V$ be a complete discrete valuation ring with fraction field $F$ of characteristic zero and with residue field $\mathbb{F}$. We introduce analytic cyclic homology of complete torsion-free bornological algebras over $V$. We prove that it is homotopy invariant, stable, invariant under certain nilpotent extensions, and satisfies excision. We use these properties to compute it for tensor products with dagger completions of Leavitt path algebras. If $R$ is a smooth commutative $V$-algebra of relative dimension $1$, then we identify its analytic cyclic homology with Berthelot's rigid cohomology of $R\otimes_{V}\mathbb{F}$.

math.KT↗
arXiv2019

A more general method to classify up to equivariant KK-equivalence II: Computing obstruction classes

We describe Universal Coefficient Theorems for the equivariant Kasparov theory for C*-algebras with an action of the group of integers or over a unique path space, using KK-valued invariants. We compare the resulting classification up to equivariant KK-equivalence with the recent classification theorem involving a K-theoretic invariant together with an obstruction class in a certain Ext^2-group and with the classification by filtrated K-theory. This is based on a general theorem that computes these obstruction classes.

math.KT↗
arXiv2019

Dagger completions and bornological torsion-freeness

We define a dagger algebra as a bornological algebra over a discrete valuation ring with three properties that are typical of Monsky-Washnitzer algebras, namely, completeness, bornological torsion-freeness and a certain spectral radius condition. We study inheritance properties of the three properties that define a dagger algebra. We describe dagger completions of bornological algebras in general and compute some noncommutative examples.

math.AG↗
arXiv2018

C*-Algebras for partial product systems over N

We define partial product systems over N. They generalise product systems over N and Fell bundles over Z. We define Toeplitz C*-algebras and relative Cuntz-Pimsner algebras for them and show that the section C*-algebra of a Fell bundle over Z is a relative Cuntz-Pimsner algebra. We describe the gauge-invariant ideals in the Toeplitz C*-algebra.

math.OA↗
arXiv2018

Femtosecond photoexcitation dynamics inside a quantum solvent

The observation of chemical reactions on the time scale of the motion of electrons and nuclei has been made possible by lasers with ever shortened pulse lengths. Superfluid helium represents a special solvent that permits the synthesis of novel classes of molecules that have eluded dynamical studies so far. However, photoexcitation inside this quantum solvent triggers a pronounced response of the solvation shell, which is not well understood. Here we present a mechanistic description of the solvent response to photoexcitation of indium (In) dopant atoms inside helium nanodroplets (He$_\mathrm{N}$), obtained from femtosecond pump-probe spectroscopy and time-dependent density functional theory simulations. For the In-He$_\mathrm{N}$ system, part of the excited state electronic energy leads to expansion of the solvation shell within 600 fs, initiating a collective shell oscillation with a period of about 30 ps. These coupled electronic and nuclear dynamics will be superimposed on intrinsic photoinduced processes of molecular systems inside helium droplets.

physics.atm-clus↗
arXiv2018

Combable groups have group cohomology of polynomial growth

Group cohomology of polynomial growth is defined for any finitely generated discrete group, using cochains that have polynomial growth with respect to the word length function. We give a geometric condition that guarantees that it agrees with the usual group cohomology and verify this condition for a class of combable groups. Our condition involves a chain complex that is closely related to exotic cohomology theories studied by Allcock and Gersten and by Mineyev.

math.KT↗
arXiv2018

Coarse geometry and topological phases

We propose the Roe C*-algebra from coarse geometry as a model for topological phases of disordered materials. We explain the robustness of this C*-algebra and formulate the bulk-edge correspondence in this framework. We describe the map from the K-theory of the group C*-algebra of Z^d to the K-theory of the Roe C*-algebra, both for real and complex K-theory.

math-ph↗
arXiv2018

A universal property for groupoid C*-algebras. I

We describe representations of groupoid C*-algebras on Hilbert modules over arbitrary C*-algebras by a universal property. For Hilbert space representations, our universal property is equivalent to Renault's Integration-Disintegration Theorem. For a locally compact group, it is related to the automatic continuity of measurable group representations. It implies known descriptions of groupoid C*-algebras as crossed products for étale groupoids and transformation groupoids of group actions on spaces.

math.OA↗