Mirror symmetry for moduli spaces of Higgs bundles via p-adic integration

We prove the Topological Mirror Symmetry Conjecture by Hausel-Thaddeus for smooth moduli spaces of Higgs bundles of type $\operatorname{SL}_n$ and $\operatorname{PGL}_n$. More precisely, we establish an equality of stringy Hodge numbers for certain pairs of algebraic orbifolds generically fibred into dual abelian varieties. Our proof utilises p-adic integration relative to the fibres, and interprets canonical gerbes present on these moduli spaces as characters on the Hitchin fibres using Tate duality. Furthermore we prove for $d$ coprime to $n$, that the number of rank $n$ Higgs bundles of degree $d$ over a fixed curve defined over a finite field, is independent of $d$. This proves a conjecture by Mozgovoy--Schiffman in the coprime case.Comment: Various part of the article have been revise

Simple and inexpensive perturbative correction schemes for antisymmetric products of nonorthogonal geminals

A new multireference perturbation approach has been developed for the recently proposed AP1roG scheme, a computationally facile parametrization of an antisymmetric product of nonorthogonal geminals. This perturbation theory of second-order closely follows the biorthogonal treatment from multiconfiguration perturbation theory as introduced by Surjan et al., but makes use of the additional feature of AP1roG that the expansion coefficients within the space of closed-shell determinants are essentially correct already, which further increases the predictive power of the method. Building upon the ability of AP1roG to model static correlation, the perturbation correction accounts for dynamical electron correlation, leading to absolute energies close to full configuration interaction results. Potential surfaces for multiple bond dissociation in H2O and N-2 are predicted with high accuracy up to bond breaking. The computational cost of the method is the same as that of conventional single-reference MP2

Partitioning of the molecular density matrix over atoms and bonds

A double-index atomic partitioning of the molecular first-order density matrix is proposed. Contributions diagonal in the atomic indices correspond to atomic density matrices, whereas off-diagonal contributions carry information about the bonds. The resulting matrices have good localization properties, in contrast to single-index atomic partitioning schemes of the molecular density matrix. It is shown that the electron density assigned to individual atoms, when derived from the density matrix partitioning, can be made con- sistent with well-known partitions of the electron density over AIM basins, either with sharp or with fuzzy boundaries. The method is applied to a test set of about 50 molecules, representative for various types of chemical binding. A close correlation is observed between the trace of the bond matrices and the SEDI (shared electron density index) bond index.Comment: 25 pages, 8 figures, preprin

A new variational, information theory based atoms in molecules method

A new iterative Hirshfeld type AIM method, called Hirshfeld-I-Lambda, is presented. The weight function that defines the AIM is constructed by minimizing the information loss on formation of the molecule, with explicitly requiring that the promolecular densities integrate to the same number of electrons as the AIM densities constructed. The atoms defined by this AIM method are the ones that minimize the information lost upon formation of the molecule out of its isolated atoms. The resulting Hirshfeld-I-Lambda AIM scheme is examined and discussed

Methods for Improving Long‐Range Wireless Communication between Extreme Terrain Vehicles

Axel is an extreme terrain, two-wheeled rover designed to traverse rocky surface and sub-surface landscapes in order to conduct remote science experiments in hard-to-reach locations. The rover's design meets many requirements for a mobile research platform capable of reaching water seeps on Martian cliff sides. Axel was developed by the Mobility and Robotic Systems section at the Caltech Jet Propulsion Laboratory. Unique design criteria associated with extreme terrain mobility led to a unique rover solution, consisting of a central module, which provides long-term energy storage and space for large-scale science payloads, and two detachable Axels that can detach and explore extreme terrain locations that are inaccessible to conventional rovers. The envisioned mission could involve a four-wheeled configuration of Axel called 'DuAxel' that is able to traverse the benign, flattened terrain of a landing site and approach the edge of the targeted crater or cave where it would deploy anchoring legs and detach one of the Axel rovers [1]. A tether provides a secure link between the Axel rover and the central module, acting as an anchor to allow Axel to descend along steep crater walls to collect data from the scientifically relevant sites along the water seeps or crater ledges. After completing its scientific mission Axel would hoist itself up to the central module and dock autonomously (using its on-board stereo cameras), allowing the once-again recombined DuAxel to travel to another location to repeat data collection

CheMPS2: a free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry

The density matrix renormalization group (DMRG) has become an indispensable numerical tool to find exact eigenstates of finite-size quantum systems with strong correlation. In the fields of condensed matter, nuclear structure and molecular electronic structure, it has significantly extended the system sizes that can be handled compared to full configuration interaction, without losing numerical accuracy. For quantum chemistry (QC), the most efficient implementations of DMRG require the incorporation of particle number, spin and point group symmetries in the underlying matrix product state (MPS) ansatz, as well as the use of so-called complementary operators. The symmetries introduce a sparse block structure in the MPS ansatz and in the intermediary contracted tensors. If a symmetry is non-abelian, the Wigner-Eckart theorem allows to factorize a tensor into a Clebsch-Gordan coefficient and a reduced tensor. In addition, the fermion signs have to be carefully tracked. Because of these challenges, implementing DMRG efficiently for QC is not straightforward. Efficient and freely available implementations are therefore highly desired. In this work we present CheMPS2, our free open-source spin-adapted implementation of DMRG for ab initio QC. Around CheMPS2, we have implemented the augmented Hessian Newton-Raphson complete active space self-consistent field method, with exact Hessian. The bond dissociation curves of the 12 lowest states of the carbon dimer were obtained at the DMRG(28 orbitals, 12 electrons, D$_{\mathsf{SU(2)}}$=2500)/cc-pVDZ level of theory. The contribution of $1s$ core correlation to the $X^1\Sigma_g^+$ bond dissociation curve of the carbon dimer was estimated by comparing energies at the DMRG(36o, 12e, D$_{\mathsf{SU(2)}}$=2500)/cc-pCVDZ and DMRG-SCF(34o, 8e, D$_{\mathsf{SU(2)}}$=2500)/cc-pCVDZ levels of theory.Comment: 16 pages, 13 figure