skip to main content
US FlagAn official website of the United States government
dot gov icon
Official websites use .gov
A .gov website belongs to an official government organization in the United States.
https lock icon
Secure .gov websites use HTTPS
A lock ( lock ) or https:// means you've safely connected to the .gov website. Share sensitive information only on official, secure websites.


Title: Heating and cooling in self-consistent many-body simulations
We present a temperature-extrapolation technique for self-consistent many-body methods, which provides a causal starting point for converging to a solution at a target temperature. The technique employs the Carathéodory formalism for interpolating causal matrix-valued functions and is applicable to various many-body methods, including dynamical mean-field theory, its cluster extensions, and self-consistent perturbative methods such as the self-consistent GW approximation. We show results that demonstrate that this technique can efficiently simulate heating and cooling hysteresis at a first-order phase transition, as well as accelerate convergence.  more » « less
Award ID(s):
2001465
PAR ID:
10552764
Author(s) / Creator(s):
; ;
Publisher / Repository:
American Physical Society
Date Published:
Journal Name:
Physical Review B
Volume:
108
Issue:
15
ISSN:
2469-9950
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
More Like this
  1. Abstract Many real-world decision-making tasks require learning causal relationships between a set of variables. Traditional causal discovery methods, however, require that all variables are observed, which is often not feasible in practical scenarios. Without additional assumptions about the unobserved variables, it is not possible to recover any causal relationships from observational data. Fortunately, in many applied settings, additional structure among the confounders can be expected. In particular, pervasive confounding is commonly encountered and has been utilised for consistent causal estimation in linear causal models. In this article, we present a provably consistent method to estimate causal relationships in the nonlinear, pervasive confounding setting. The core of our procedure relies on the ability to estimate the confounding variation through a simple spectral decomposition of the observed data matrix. We derive a DAG score function based on this insight, prove its consistency in recovering a correct ordering of the DAG, and empirically compare it to previous approaches. We demonstrate improved performance on both simulated and real datasets by explicitly accounting for both confounders and nonlinear effects. 
    more » « less
  2. Understanding the role of ferroelectric polarization in modulating the electronic and structural properties of crystals is critical for advancing these materials for overcoming various technological and scientific challenges. However, due to difficulties in performing experimental methods with the required resolution, or in interpreting the results of methods therein, the nanoscale morphology and response of these surfaces to external electric fields has not been properly elaborated. In this work we investigate the effect of ferroelectric polarization and local distortions in a BaTiO 3 perovskite, using two widely used computational approaches which treat the many-body nature of X-ray excitations using different philosophies, namely the many-body, delta-self-consistent-field determinant (mb-ΔSCF) and the Bethe–Salpeter equation (BSE) approaches. We show that in agreement with our experiments, both approaches consistently predict higher excitations of the main peak in the O–K edge for the surface with upward polarization. However, the mb-ΔSCF approach mostly fails to capture the L 2,3 separations at the Ti–L edge, due to the absence of spin–orbit coupling in Kohn–Sham density functional theory (KS-DFT) at the generalized gradient approximation level. On the other hand, and most promising, we show that application of the GW/BSE approach successfully reproduces the experimental XAS, both the relative peak intensities as well as the L 2,3 separations at the Ti–L edges upon ferroelectric switching. Thus simulated XAS is shown to be a powerful method for capturing the nanoscale structure of complex materials, and we underscore the need for many-body perturbation approaches, with explicit consideration of core-hole and multiplet effects, for capturing the essential physics in these systems. 
    more » « less
  3. Abstract Survey questionnaires are commonly used by psychologists and social scientists to measure various latent traits of study subjects. Various causal inference methods such as the potential outcome framework and structural equation models have been used to infer causal effects. However, the majority of these methods assume the knowledge of true causal structure, which is unknown for many applications in psychological and social sciences. This calls for alternative causal approaches for analyzing such questionnaire data. Bayesian networks are a promising option as they do not require causal structure to be knowna prioribut learn it objectively from data. Although we have seen some recent successes of using Bayesian networks to discover causality for psychological questionnaire data, their techniques tend to suffer from causal non-identifiability with observational data. In this paper, we propose the use of a state-of-the-art Bayesian network that is proven to be fully identifiable for observational ordinal data. We develop a causal structure learning algorithm based on an asymptotically justified BIC score function, a hill-climbing search strategy, and the bootstrapping technique, which is able to not only identify a unique causal structure but also quantify the associated uncertainty. Using simulation studies, we demonstrate the power of the proposed learning algorithm by comparing it with alternative Bayesian network methods. For illustration, we consider a dataset from a psychological study of the functional relationships among the symptoms of obsessive-compulsive disorder and depression. Without any prior knowledge, the proposed algorithm reveals some plausible causal relationships. This paper is accompanied by a user-friendly open-source R package OrdCD on CRAN. 
    more » « less
  4. null (Ed.)
    To date, there are currently many variations of inquiry-based instruction including problem-based learning (PBL), lecture prior to problem solving, and case-based learning (CBL). While each claim to support problem-solving, they also include different levels of student- centeredness and instructor support. From an educational perspective, further clarity is needed to determine which model best supports learning outcomes such as conceptual knowledge, causal reasoning, and self-efficacy. While various meta-analyses have been conducted to ascertain how inquiry-based instruction compares with lecture-based approaches, there are few studies that directly compare these methods. To address this gap, this study looked at the effects of PBL, lecture prior to problem-solving, and CBL on students conceptual knowledge, causal reasoning, and self-efficacy (N = 91). While no significant difference was found on self-efficacy, the results found that learners in the PBL group performed highest on conceptual knowledge. In terms of causal reasoning, the PBL group outperformed other conditions on correctly identified connections. However, the PBL condition also had the highest number of incorrectly identified concepts. Implications for theory and practice are also discussed. 
    more » « less
  5. Molecules under strong or ultra-strong light–matter coupling present an intriguing route to modify chemical structure, properties, and reactivity. A rigorous theoretical treatment of such systems requires handling matter and photon degrees of freedom on an equal quantum mechanical footing. In the regime of molecular electronic strong or ultra-strong coupling to one or a few molecules, it is desirable to treat the molecular electronic degrees of freedom using the tools of ab initio quantum chemistry, yielding an approach referred to as ab initio cavity quantum electrodynamics (ai-QED), where the photon degrees of freedom are treated at the level of cavity QED. We analyze two complementary approaches to ai-QED: (1) a parameterized ai-QED, a two-step approach where the matter degrees of freedom are computed using existing electronic structure theories, enabling the construction of rigorous ai-QED Hamiltonians in a basis of many-electron eigenstates, and (2) self-consistent ai-QED, a one-step approach where electronic structure methods are generalized to include coupling between electronic and photon degrees of freedom. Although these approaches are equivalent in their exact limits, we identify a disparity between the projection of the two-body dipole self-energy operator that appears in the parameterized approach and its exact counterpart in the self-consistent approach. We provide a theoretical argument that this disparity resolves only under the limit of a complete orbital basis and a complete many-electron basis for the projection. We present numerical results highlighting this disparity and its resolution in a particularly simple molecular system of helium hydride cation, where it is possible to approach these two complete basis limits simultaneously. In this same helium hydride system, we examine and compare the practical issue of the computational cost required to converge each approach toward the complete orbital and many-electron bases limit. Finally, we assess the aspect of photonic convergence for polar and charged species, finding comparable behavior between parameterized and self-consistent approaches. 
    more » « less