arXiv subjects

Glenn Moynihan

Publications and source records attributed to Glenn Moynihan.

5 recordsLinked to original sources

arXiv2025

Emergent Bias and Fairness in Multi-Agent Decision Systems

Multi-agent systems have demonstrated the ability to improve performance on a variety of predictive tasks by leveraging collaborative decision making. However, the lack of effective evaluation methodologies has made it difficult to estimate the risk of bias, making deployment of such systems unsafe in high stakes domains such as consumer finance, where biased decisions can translate directly into regulatory breaches and financial loss. To address this challenge, we need to develop fairness evaluation methodologies for multi-agent predictive systems and measure the fairness characteristics of these systems in the financial tabular domain. Examining fairness metrics using large-scale simulations across diverse multi-agent configurations, with varying communication and collaboration mechanisms, we reveal patterns of emergent bias in financial decision-making that cannot be traced to individual agent components, indicating that multi-agent systems may exhibit genuinely collective behaviors. Our findings highlight that fairness risks in financial multi-agent systems represent a significant component of model risk, with tangible impacts on tasks such as credit scoring and income estimation. We advocate that multi-agent decision systems must be evaluated as holistic entities rather than through reductionist analyses of their constituent components.

cs.LG↗

arXiv2018

Strain-induced Weyl and Dirac states and direct-indirect gap transitions in group-V materials

We perform comprehensive density-functional theory calculations on strained two-dimensional phosphorus (P), arsenic (As) and antimony (Sb) in the monolayer, bilayer, and bulk $α$-phase, from which we compute the key mechanical and electronic properties of these materials. Specifically, we compute their electronic band structures, band gaps, and charge-carrier effective masses, and identify the qualitative electronic and structural transitions that may occur. Moreover, we compute the elastic properties such as the Young's modulus $Y$; shear modulus $G$; bulk modulus $\mathcal{B}$; and Poisson ratio $ν$ and present their isotropic averages of as well as their dependence on the in-plane orientation, for which the relevant expressions are derived. We predict strain-induced Dirac states in the monolayers of As and Sb and the bilayers of P, As, and Sb, as well as the possible existence of Weyl states in the bulk phases of P and As. These phases are predicted to support charge velocities up to $10^6$~$\textrm{ms}^{-1}$ and, in some highly anisotropic cases, permit one-dimensional ballistic conductivity in the puckered direction. We also predict numerous band gap transitions for moderate in-plane stresses. Our results contribute to the mounting evidence for the utility of these materials, made possible by their broad range in tuneable properties, and facilitate the directed exploration of their potential application in next-generation electronics.

cond-mat.mtrl-sci↗

arXiv2017

A self-consistent ground-state formulation of the first-principles Hubbard U parameter validated on one-electron self-interaction error

In electronic structure methods based on the correction of approximate density-functional theory (DFT) for systematic inaccuracies, Hubbard $U$ parameters may be used to quantify and amend the self-interaction errors ascribed to selected subspaces. Here, in order to enable the accurate, computationally convenient calculation of $U$ by means of DFT algorithms that locate the ground-state by direct total-energy minimization, we introduce a reformulation of the successful linear-response method for $U$ in terms of the fully-relaxed constrained ground-state density. Defining $U$ as an implicit functional of the ground-state density implies the comparability of DFT + Hubbard $U$ (DFT+$U$) total-energies, and related properties, as external parameters such as ionic positions are varied together with their corresponding first-principles $U$ values. Our approach provides a framework in which to address the partially unresolved question of self-consistency over $U$, for which plausible schemes have been proposed, and to precisely define the energy associated with subspace many-body self-interaction error. We demonstrate that DFT+$U$ precisely corrects the total energy for self-interaction error under ideal conditions, but only if a simple self-consistency condition is applied. Such parameters also promote to first-principles a recently proposed DFT+$U$ based method for enforcing Koopmans' theorem.

cond-mat.str-el↗

arXiv2016

Inapplicability of exact constraints and a minimal two-parameter generalization to the DFT+$U$ based correction of self-interaction error

In approximate density functional theory (DFT), the self-interaction error is an electron delocalization anomaly associated with underestimated insulating gaps. It exhibits a predominantly quadratic energy-density curve that is amenable to correction using efficient, constraint-resembling methods such as DFT + Hubbard $U$ (DFT+$U$). Constrained DFT (cDFT) enforces conditions on DFT exactly, by means of self-consistently optimized Lagrange multipliers, and while its use to automate error corrections is a compelling possibility, we show that it is limited by a fundamental incompatibility with constraints beyond linear order. We circumvent this problem by utilizing separate linear and quadratic correction terms, which may be interpreted either as distinct constraints, each with its own Hubbard $U$ type Lagrange multiplier, or as the components of a generalized DFT+$U$ functional. The latter approach prevails in our tests on a model one-electron system, $H_2^+$, in that it readily recovers the exact total-energy while symmetry-preserving pure constraints fail to do so. The generalized DFT+$U$ functional moreover enables the simultaneous correction of the total-energy and ionization potential or the correction of either together with the enforcement of Koopmans condition. For the latter case, we outline a practical, approximate scheme by which the required pair of Hubbard parameters, denoted as U1 and U2, may be calculated from first-principles.

physics.chem-ph↗

arXiv2015

Liquid exfoliation of solvent-stabilised black phosphorus: applications beyond electronics

Few layer black phosphorus is a new two-dimensional material which is of great interest for applications, mainly in electronics. However, its lack of stability severely limits our ability to synthesise and process this material. Here we demonstrate that high-quality, few-layer black phosphorus nanosheets can be produced in large quantities by liquid phase exfoliation in the solvent N-cyclohexyl-2-pyrrolidone (CHP). We can control nanosheet dimensions and have developed metrics to estimate both nanosheet size and thickness spectroscopically. When exfoliated in CHP, the nanosheets are remarkably stable unless water is intentionally introduced. Computational studies show the degradation to occur by reaction with water molecules only at the nanosheet edge, leading to the removal of phosphorus atoms and the formation of phosphine and phosphorous acid. We demonstrate that liquid exfoliated black phosphorus nanosheets are potentially useful in a range of applications from optical switches to gas sensors to fillers for composite reinforcement.

cond-mat.mes-hall↗