Symmetry-adapted real-space density functional theory for cylindrical geometries: Application to large group-IV nanotubes

We present a symmetry-adapted real-space formulation of Kohn-Sham density functional theory for cylindrical geometries and apply it to the study of large X (X=C, Si, Ge, Sn) nanotubes. Specifically, starting from the Kohn-Sham equations posed on all of space, we reduce the problem to the fundamental domain by incorporating cyclic and periodic symmetries present in the angular and axial directions of the cylinder, respectively. We develop a high-order finite-difference parallel implementation of this formulation, and verify its accuracy against established plane-wave and real-space codes. Using this implementation, we study the band structure and bending properties of X nanotubes and Xene sheets, respectively. Specifically, we first show that zigzag and armchair X nanotubes with radii in the range 1 to 5 nm are semiconducting, other than the armchair and zigzag type III carbon variants, for which we find a vanishingly small bandgap, indicative of metallic behavior. In particular, we find an inverse linear dependence of the bandgap with respect to the radius for all nanotubes, other than the armchair and zigzag type III carbon variants, for which we find an inverse quadratic dependence. Next, we exploit the connection between cyclic symmetry and uniform bending deformations to calculate the bending moduli of Xene sheets in both zigzag and armchair directions, while considering radii of curvature up to 5 nm . We find Kirchhoff-Love type bending behavior for all sheets, with graphene and stanene possessing the largest and smallest moduli, respectively. In addition, other than graphene, the sheets demonstrate significant anisotropy, with larger bending moduli along the armchair direction. Finally, we demonstrate that the proposed approach has very good parallel scaling and is highly efficient, enabling ab initio simulations of unprecedented size for systems with a high degree of cyclic symmetry. In particular, we show that even micron-sized nanotubes can be simulated with modest computational effort. Overall, the current work opens an avenue for the efficient ab initio study of 1D nanostructures with large radii as well as 1D/2D nanostructures under uniform bending

Probing the initial state of inflation: analytical structure of cosmological correlators

We study the analytic structure of in-in correlation functions in a deSitter background. The aim of this study is to probe the initial conditions for inflation through the features of correlation functions of the field fluctuations, and understand precisely how an in-in correlator responds to particles in the initial state. We emphasize that the choice of vacuua and the corresponding particle interpretation for these fluctuations is flexible, and we clarify the role of this choice at the level of calculations and their diagrammatic interpretation. We consider several possibilities aside from the standard Bunch Davies vacuum prescription for the initial state, and trace the change in pole structure as one begins adding excitations; starting from just a single particle, to highly excited states and special cases such as a coherent state. We illustrate - with the example of coherent states - the subtleties in concluding a Bunch Davies initial state from the absence of physical poles in the bispectrum, which is interesting in light of some recent literature. Initial states with a finite number of excitations are plagued with disconnected diagrams isolated in phase space, and we highlight their implications on the observation of these signals, and how the situation changes as one begins to excite more and more particles. We also comment about the implications of various initial conditions on the squeezed limit of the bispectrum. These new pole structures are a direct consequence of mixing of positive and negative frequency modes which is a characteristic of curved spacetimes; in particular, we see in detail how particles in an initial state replicate mode mixing structures. This study aims to clarify the missing details that link quantum and classical initial conditions, and sharpen our understanding of in-in correlators in inflation.Comment: 46 pages, typos corrected, sections have been slightly rearranged, no changes in the main result

Four-fermion operators at dimension 6: Dispersion relations and UV completions

A major task in phenomenology today is constraining the parameter space of Standard Model effective field theory and constructing models of fundamental physics from which the Standard Model derives. To this effect, we report an exhaustive list of sum rules for 4-fermion operators of dimension 6, connecting low-energy Wilson coefficients to cross sections in the UV. Unlike their dimension-8 counterparts which are amenable to a positivity bound, the discussion here is more involved due to the weaker convergence and indefinite signs of the dispersion integrals. We illustrate this by providing examples with weakly coupled UV completions leading to opposite signs of the Wilson coefficients for both convergent and nonconvergent dispersion integrals. We further decompose dispersion integrals under weak isospin and color groups, which lead to a tighter relation between IR measurements and UV models. These sum rules can become an effective tool for constructing consistent UV completions for Standard Model effective field theory following the prospective measurement of these Wilson coefficients

Electronic Structure Prediction of Multi-million Atom Systems Through Uncertainty Quantification Enabled Transfer Learning

The ground state electron density - obtainable using Kohn-Sham Density Functional Theory (KS-DFT) simulations - contains a wealth of material information, making its prediction via machine learning (ML) models attractive. However, the computational expense of KS-DFT scales cubically with system size which tends to stymie training data generation, making it difficult to develop quantifiably accurate ML models that are applicable across many scales and system configurations. Here, we address these fundamental challenges using Bayesian neural networks and employ transfer learning to leverage the multi-scale nature of the training data. Our ML models employ descriptors involving simple scalar products, comprehensively sample system configurations through thermalization, and quantify uncertainty in electron density predictions. We show that our models incur significantly lower data generation costs while allowing confident - and when verifiable, accurate - predictions for a wide variety of bulk systems well beyond training, including systems with defects, different alloy compositions, and at unprecedented, multi-million-atom scales

Bibliometric analysis of scientific production on methods to aid decision making in the last 40 years

Purpose: Multicriteria methods have gained traction in both academia and industry practices for effective decision-making over the years. This bibliometric study aims to explore and provide an overview of research carried out on multicriteria methods, in its various aspects, over the past forty-four years. Design/Methodology/Approach: The Web of Science (WoS) and Scopus databases were searched for publications from January 1945 to April 29, 2021, on multicriteria methods in titles, abstracts, and keywords. The bibliographic data were analyzed using the R bibliometrix package. Findings: This bibliometric study asserts that 29,050 authors have produced 20,861 documents on the theme of multicriteria methods in 131 countries in the last forty-four years. Scientific production in this area grows at a rate of 13.88 per year. China is the leading country in publications with 14.14%; India with 10.76%; and Iran with 8.09%. Islamic Azad University leads others with 504 publications, followed by the Vilnius Gediminas Technical University with 456 and the National Institute of Technology with 336. As for journals, Expert Systems With Applications; Sustainability; and Journal of Cleaner Production are the leading journals, which account for more than 4.67% of all indexed literature. Furthermore, Zavadskas E. and Wang J have the highest publications in the multicriteria methods domain regarding the authors. Regarding the most commonly used multicriteria decision-making methods, AHP is the most favored approach among the ten countries with the most publications in this research area, followed by TOPSIS, VIKOR, PROMETHEE, and ANP. Practical implications: The bibliometric literature review method allows the researchers to explore the multicriteria research area more extensively than the traditional literature review method. It enables a large dataset of bibliographic records to be systematically analyzed through statistical measures, yielding informative insights. Originality/value: The usefulness of this bibliometric study is summed in presenting an overview of the topic of the multicriteria methods during the previous forty-four years, allowing other academics to use this research as a starting point for their research

Symmetry-adapted real-space density functional theory for cylindrical geometries: Application to large group-IV nanotubes

We present a symmetry-adapted real-space formulation of Kohn-Sham density functional theory for cylindrical geometries and apply it to the study of large X (X=C, Si, Ge, Sn) nanotubes. Specifically, starting from the Kohn-Sham equations posed on all of space, we reduce the problem to the fundamental domain by incorporating cyclic and periodic symmetries present in the angular and axial directions of the cylinder, respectively. We develop a high-order finite-difference parallel implementation of this formulation, and verify its accuracy against established plane-wave and real-space codes. Using this implementation, we study the band structure and bending properties of X nanotubes and Xene sheets, respectively. Specifically, we first show that zigzag and armchair X nanotubes with radii in the range 1 to 5 nm are semiconducting, other than the armchair and zigzag type III carbon variants, for which we find a vanishingly small bandgap, indicative of metallic behavior. In particular, we find an inverse linear dependence of the bandgap with respect to the radius for all nanotubes, other than the armchair and zigzag type III carbon variants, for which we find an inverse quadratic dependence. Next, we exploit the connection between cyclic symmetry and uniform bending deformations to calculate the bending moduli of Xene sheets in both zigzag and armchair directions, while considering radii of curvature up to 5 nm . We find Kirchhoff-Love type bending behavior for all sheets, with graphene and stanene possessing the largest and smallest moduli, respectively. In addition, other than graphene, the sheets demonstrate significant anisotropy, with larger bending moduli along the armchair direction. Finally, we demonstrate that the proposed approach has very good parallel scaling and is highly efficient, enabling ab initio simulations of unprecedented size for systems with a high degree of cyclic symmetry. In particular, we show that even micron-sized nanotubes can be simulated with modest computational effort. Overall, the current work opens an avenue for the efficient ab initio study of 1D nanostructures with large radii as well as 1D/2D nanostructures under uniform bending

"The fruits of independence": Satyajit Ray, Indian nationhood and the spectre of empire

Challenging the longstanding consensus that Satyajit Ray's work is largely free of ideological concerns and notable only for its humanistic richness, this article shows with reference to representations of British colonialism and Indian nationhood that Ray's films and stories are marked deeply and consistently by a distinctively Bengali variety of liberalism. Drawn from an ongoing biographical project, it commences with an overview of the nationalist milieu in which Ray grew up and emphasizes the preoccupation with colonialism and nationalism that marked his earliest unfilmed scripts. It then shows with case studies of Kanchanjangha (1962), Charulata (1964), First Class Kamra (First-Class Compartment, 1981), Pratidwandi (The Adversary, 1970), Shatranj ke Khilari (The Chess Players, 1977), Agantuk (The Stranger, 1991) and Robertsoner Ruby (Robertson's Ruby, 1992) how Ray's mature work continued to combine a strongly anti-colonial viewpoint with a shifting perspective on Indian nationhood and an unequivocal commitment to cultural cosmopolitanism. Analysing how Ray articulated his ideological positions through the quintessentially liberal device of complexly staged debates that were apparently free, but in fact closed by the scenarist/director on ideologically specific notes, this article concludes that Ray's reputation as an all-forgiving, ‘everybody-has-his-reasons’ humanist is based on simplistic or even tendentious readings of his work