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DOE OSTI2021

Offline Arterial Signal Timing Optimization based on Virtual Phase Link Model - A Real-world Case Study

Conventional signal timing for arterial usually takes bottom-up approaches. Engineers optimize each individual intersection first and then coordinate them by adjusting the offsets. This work is based on the Virtual Phase-Link (VPL) model, a street traffic model designed for online traffic model predictive control, to obtain a top-down offline arterial signal timing. We Studied the Shallowford Rd. in Chattanooga, TN and found that the inconsistency in intersection capacities along the arterial could lead to some intersections becoming bottlenecks. Signal timing is a significant factor that affect the intersection capacities. We realized that the VPL-based model can guarantee the consistency in intersections along an arterial. We therefore adopted the VPL-based model and developed an offline signal timing optimization approach. The proposed timing derived from the VPL-based offline signal timing optimization showed very good results in simulation. The Chattanooga Department of Transportation adopted the optimized timing obtained from the proposed approach and gave positive feedbacks to the research team. We also collected field experiment data, which demonstrated overall energy reductions and speed improvements on some sections of the Shallowford Rd. arterial. We will continue the experiment when the COVID-19 pandemic impact subsides to have a more robust quantitative evaluation.

Wang, Qichao↗

DOE OSTI2022

Breeding Realistic D‐Brane Models

Abstract Intersecting branes provide a useful mechanism to construct particle physics models from string theory with a wide variety of desirable characteristics. The landscape of such models can be enormous, and navigating towards regions which are most phenomenologically interesting is potentially challenging. Machine learning techniques can be used to efficiently construct large numbers of consistent and phenomenologically desirable models. In this work we phrase the problem of finding consistent intersecting D‐brane models in terms of genetic algorithms, which mimic natural selection to evolve a population collectively towards optimal solutions. For a four‐dimensional supersymmetric type IIA orientifold with intersecting D6‐branes, we demonstrate that unique, fully consistent models can be easily constructed, and, by a judicious choice of search environment and hyper‐parameters, of the found models contain the desired Standard Model gauge group factor. Having a sizable sample allows us to draw some preliminary landscape statistics of intersecting brane models both with and without the restriction of having the Standard Model gauge factor.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Distributed optimization for multi-commodity urban traffic control

A distributed method for concurrent traffic signal and routing control of traffic networks is proposed. The method is based on the multi-commodity store-and-forward model, in which the destinations are the commodities. The system benefits from the communication between vehicles and infrastructure, providing optimal signal timings to intersections and routes to vehicles on a link-by-link basis. Using the augmented Lagrangian to model the constraints into the objective, the baseline centralized problem is decomposed into a set of objective-coupled subproblems, one for each intersection, enabling the solution to be computed by a distributed- gradient projection algorithm. Further, the intersection agents only need to communicate and coordinate with neighboring intersections to ensure convergence to the optimal solution while tolerating suboptimal iterations that offer more flexibility, unlike other distributed approaches. Through microsimulation, we demonstrate the effectiveness of the proposed algorithm in traffic networks with time-varying demand. Computational analysis shows that the distributed problem is suitable for real-time applications. A robustness analysis show that the distributed formulation enables a graceful degradation of the system in case of failure.

Augmented Lagrangian↗

DOE OSTI2025

A Perspective on Quantum Computing Applications in Quantum Chemistry Using 25-100 Logical Qubits

The intersection of quantum computing and quantum chemistry represents a promising frontier for achieving quantum utility in domains of both scientific and societal relevance. Owing to the exponential growth of classical resource requirements for simulating quantum systems, quantum chemistry has long been recognized as a natural candidate for quantum computation. This perspective focuses on identifying scientifically meaningful use cases where early fault-tolerant quantum computers, which are considered to be equipped with approximately 25-100 logical qubits, could deliver tangible impact. While recent advances in classical computing have pushed the boundaries of tractable simulations to unprecedented scales, this logical-qubit regime represents the first window where quantum devices can pursue qualitatively distinct strategies, such as polynomial-scaling phase estimation, direct simulation of quantum dynamics, and active-space embedding, that remain challenging for classical solvers, such as multireference charge-transfer and conical-intersection states central to photochemistry and materials design. We highlight near-term opportunities in algorithm and software design, discuss representative chemical problems suited for quantum acceleration, and propose strategic roadmaps and collaborative pathways for advancing practical quantum utility in quantum chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

The non-adiabatic nanoreactor: towards the automated discovery of photochemistry

The ab initio nanoreactor has previously been introduced to automate reaction discovery for ground state chemistry. In this work, we present the nonadiabatic nanoreactor, an analogous framework for excited state reaction discovery. We automate the study of nonadiabatic decay mechanisms of molecules by probing the intersection seam between adiabatic electronic states with hyper-real metadynamics, sampling the branching plane for relevant conical intersections, and performing seam-constrained path searches. We illustrate the effectiveness of the nonadiabatic nanoreactor by applying it to benzene, a molecule with rich photochemistry and a wide array of photochemical products. Our study confirms the existence of several types of S 0 /S 1 and S 1 /S 2 conical intersections which mediate access to a variety of ground state stationary points. We elucidate the connections between conical intersection energy/topography and the resulting photoproduct distribution, which changes smoothly along seam space segments. The exploration is performed with minimal user input, and the protocol requires no previous knowledge of the photochemical behavior of a target molecule. We demonstrate that the nonadiabatic nanoreactor is a valuable tool for the automated exploration of photochemical reactions and their mechanisms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Geometric phase in coupled cluster theory

It has been well-established that the topography around conical intersections between excited electronic states is incorrectly described by coupled cluster and many other single reference theories (the intersections are “defective”). Despite this, we show both analytically and numerically that the geometric phase effect (GPE) is correctly reproduced upon traversing a path around a defective excited-state conical intersection (CI) in coupled cluster theory. The theoretical analysis is carried out by using a non-Hermitian generalization of the linear vibronic coupling approach. Interestingly, the approach qualitatively explains the characteristic (incorrect) shape of the defective CIs and CI seams. Moreover, the validity of the approach and the presence of the GPE indicate that defective CIs are local (and not global) artifacts. This implies that a sufficiently accurate coupled cluster method could predict nuclear dynamics, including geometric phase effects, as long as the nuclear wavepacket never gets too close to the conical intersections.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Many roads to the seam: How conformational flexibility drives nonadiabatic relaxation in a prototypical tetrapyrrolic chromophore

Large and structurally flexible chromophores pose challenges for in silico modeling of photodeactivation due to the many vibrational modes that can funnel the system toward energy degeneracy. In this work, we examine how the multiple degrees of freedom in biliverdin, a prototypical tetrapyrrolic chromophore, cooperate to drive access to the S 1 /S 0 intersection seam in vacuo. We begin by mapping the ground-state potential energy surface to identify representative biliverdin conformers relevant to photoexcitation. We then use a CASSCF-based framework to map the excited-state landscape and characterize the intersection seam, identifying distinct conical-intersection types. Finally, we employ ab initio multiple spawning to resolve the dynamical pathways by which the system accesses these regions. DFT potential-energy and free-energy mappings indicate that, although several conformers are relevant, the “locked-helix” ZsZsZs conformer predominates in the ground state. The intersection seam comprises numerous geometrically distinct regions characterized by varying degrees and combinations of dihedral torsion, pyramidalization, and bond-length alternation. Yet only select regions lie within energetic reach, and moderate barriers separate them from the S 1 minimum. Nonadiabatic dynamics combined with multivariate analyses show that, despite extensive mode coupling during deactivation that guides the system toward multiple regions of the seam, a single dihedral torsion, together with bond-length alternation, predominantly drives energy degeneracy. This work offers new insight into biliverdin’s intrinsic photochemical response and underscores a general feature of flexible chromophores: many modes may participate during photorelaxation, but only a limited subset ultimately dictates seam accessibility.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Integrating vehicle trajectory planning and arterial traffic management to facilitate eco-approach and departure deployment

Eco-approach and departure (EAD) enable continuous vehicle motion in urban signalized corridors. Since such a motion can extend to the EAD vehicles’ followers, it makes EAD a promising technology to benefit the traffic flow where automated vehicles and conventional vehicles coexist. Most existing EAD studies envision an ideal setting that neglects real-world operational conditions such as lane changes, multi-movement intersection configuration, partially automated fleet, and/or limited traffic state awareness. This study aims to fill the gap by designing an EAD algorithm considering real-world traffic operation constraints. The proposed algorithm uses a model predictive controller to minimize vehicle speed reduction and variation based on the real-time traffic signal control plan and measured queues at the intersection. The required inputs are readily available at many modern intersections. We observed that the proposed controller’s performance might degrade because of lane-changing maneuvers and lead-left turn traffic signals. These observations motivated our development of a lane change management strategy and a signal control implementation strategy to facilitate the EAD implementation. The lane change management strategies separate the EAD operations and lane-changing maneuvers in time and space. The signal control implementation strategy applies lag-left turn signals to enable EAD operation for both the through and left-turn vehicles. Compared to the non-EAD case, our EAD approach produces 2.5% to 7.8% energy savings while keeping similar intersection mobility. Notably, this approach brings about 2.5% to 3.6% energy savings in a 2% CAV case. This result demonstrates the feasibility of deploying EAD at low connected automated vehicle penetration rates.

Arterial corridor management↗

DOE OSTI2024

Deep Multi-Agent Reinforcement Learning for Real-World Signalized Traffic Corridor Control

Signalized traffic control problem has been addressed recently with deep Reinforcement Learning (RL) approaches involving diverse state, action, and reward structures. While significant progress has been noted in the literature, open challenges still remain in the areas of adaptive signal phase timing, coordination in a multi-intersection corridor setting, and consideration of real-world traffic conditions. In the context of deep RL-based problem framing, extensions are needed that enable adaptive signal phase timings in an intersection agent's action space, computationally efficient information sharing among neighboring signalized intersection agents along a corridor, and experimentation in realistic simulation environments. In this paper, we develop a deep Advantage Actor Critic (A2C) multi-agent RL (MARL) approach capturing the research extensions above and apply it within a real-world calibrated Aimsun Next traffic corridor simulation model based on traffic data from the City of Coral Gables, Florida. For a multi-intersection corridor control setting, our numerical simulation experiments with a decentralized A2C MARL algorithm applied at different time periods led to a total average corridor travel delay reduction (expressed in seconds/mile averaged over vehicles) from 4.9% to 19.9% compared to state-of-the-art actuated control.

Shuvo, Salman S. [BATTELLE (PACIFIC NW LAB)]↗

DOE OSTI2025

Descriptor: Infrastructure Perception and Control: Multi-Sensor Object Tracking Dataset (IPC-MSOT)

Traffic intersections are crucial and challenging nodes in transportation networks where multiple lanes of vehicles and pedestrians converge. Traffic accidents often occur at traffic intersections, including a large proportion of traffic fatalities and about one-half of all traffic injuries in the United States. Object detection data were collected in 2024 across three intersections in Colorado Springs, CO, USA, over the course of multiple days and various times to induce a heterogeneous mix of traffic conditions and behaviors. The purpose of the data collection exercises was to learn various attributes about infrastructure sensors and to build a repository of high-resolution, object-level data that can be used for research and development (e.g., to develop multisensor data fusion algorithms). The Infrastructure Perception and Control:Multi-Sensor Object tracking (IPC-MSOT) dataset was collected as part of the U.S. Department of Transportation's Strengthening Mobility and Revolutionizing Transportation (SMART) project, where the city of Colorado Springs, Colorado, and the National Renewable Energy Laboratory collaborated to collect object-level trajectory data from road users using multiple types of infrastructure sensors deployed at different intersections. This dataset allows for testing of late-stage sensor fusion algorithms and their ability to ingest multimodal sensor data, and it can be utilized by traffic engineers to design and evaluate trajectory-based signal control strategies.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2023

First Moments of a Polyhedron Clipped by a Paraboloid

We provide closed-form expressions for the first moments (i.e., the volume and volume-weighted centroid) of a polyhedron clipped by a paraboloid, that is, of a polyhedron intersected with the subset of the three-dimensional real space located on one side of a paraboloid. These closed-form expressions are derived following successive applications of the divergence theorem and the judicious parametrization of the intersection of the polyhedron’s faces with the paraboloid. Here, we provide means for identifying ambiguous discrete intersection topologies, and propose a corrective procedure for preventing their occurence. Finally, we put our proposed closed-form expressions and numerical approach to the test with millions of random and manually engineered polyhedron/paraboloid intersection configurations. The results of these tests show that we are able to provide robust machine-accurate estimates of the first moments at a computational cost that is within one order of magnitude of that of state-of-the-art half-space clipping algorithms.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Raw_data_Batch_I: Downers Grove to Darien

Date of collection: May 11, 2023 Location: Downers Grove to Darien, IL This dataset contains lidar and vision data collected in Downers Grove and Darien, IL. The vehicle started in Downers Grove at the intersection of Main and Ogden, headed east. At the intersection of Odgen and IL 83, it then headed south until IL 33 and then west along IL 33 until the intersection of IL 33 and Lemont Road. It then headed north along Lemont Road/Main Street until the intersection of Main and Ogden. The data contains the following Robot Operating System (ROS) topics: - /Central_Camera_blurred – Image flow from coaxial camera heading, vehicle front. - /Left_Camera_blurred – Image flow from left camera, 60° from central camera on the left side. - /Right_Camera_blurred – Image flow from right camera, 60° from central camera on the right side. - /camera0/camera_info – Intrinsic and distortion information of left camera. - /camera0/projection_matrix – Extrinsic matrix of left camera from lidar. - /camera2/camera_info – Intrinsic and distortion information of central camera. - /camera2/projection_matrix – Extrinsic matrix of central camera from lidar. - /camera5/camera_info – Intrinsic and distortion information of right camera. - /camera5/projection_matrix – Extrinsic matrix of right camera from lidar. - /novatel/oem7/bestpos – Latitude, longitude, and elevation information from NovAtel GNSS-INS system. - /points_raw – VLP-32 lidar point cloud. - /tf – Vehicle base frame. The data are organized into a data description file and one or more ROS .bag files, dependent on original file size. The data description file provides information about the data collection date, location, and detailed mapping, while the .bag file(s) contain the actual data. Please note that for the purpose of securing personally identifiable information, all license plates and faces included in this publication have been intentionally blurred during real-time processing. ![downers grove image](downers-grove-darien.png)

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2023

Ultrafast X-Ray Probes of Elementary Molecular Events

Elementary events that determine photochemical outcomes and molecular functionalities happen on the femtosecond and subfemtosecond timescales. Among the most ubiquitous events are the nonadiabatic dynamics taking place at conical intersections. These facilitate ultrafast, nonradiative transitions between electronic states in molecules that can outcompete slower relaxation mechanisms such as fluorescence. The rise of ultrafast X-ray sources, which provide intense light pulses with ever-shorter durations and larger observation bandwidths, has fundamentally revolutionized our spectroscopic capabilities to detect conical intersections. Recent theoretical studies have demonstrated an entirely new signature emerging once a molecule traverses a conical intersection, giving detailed insights into the coupled nuclear and electronic motions that underlie, facilitate, and ultimately determine the ultrafast molecular dynamics. Following a summary of current sources and experiments, we survey these techniques and provide a unified overview of their capabilities. We discuss their potential to dramatically increase our understanding of ultrafast photochemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Multiscale and Multivariate Transportation System Visualization for Shopping District Traffic and Regional Traffic

In this paper, we present a suite of visualization techniques for sensor-based transportation system data at different scales to facilitate the exploration of interconnected traffic dynamics at intersections and highways. Additionally, these techniques are designed for analyzing multivariate traffic data from radar-based highway sensors and camera-based intersection sensors recording turn movements and vehicle speed, in the Chattanooga Metropolitan Area, with the capability of (a) revealing multiscale mobility patterns using different levels of data aggregation (e.g., individual sensor for microscale, multiple sensors along a corridor for mesoscale, and a larger number of sensors across the region for macroscale visualization) at different intervals (e.g., 5-min intervals, time of day, full day, and day-of-the-week), and (b) exploring the spatial variation of multiple traffic-related variables (e.g., volumes, speeds, turn movements, and traffic light colors) provided by the sensors. We close with a case study to demonstrate the effectiveness of our multiscale and multivariate visualization techniques. At microscale, we focused on intersection data from a shopping district around Shallowford Road in East Chattanooga. For mesoscale visualization, we studied the Shallowford Road corridor and an adjacent stretch of I-75. At macroscale, we included highway data from the Chattanooga Metropolitan Area. All visualizations were integrated into a web-based situational awareness tool to promote user access and interaction. At a minimum, each visualization provides the option for selecting dates for real-time (depending on sensor availability) and historical data, and additional information on hovering, though most provide more detailed information, including different views of the selected data, or interactive highlights.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2020

Loop equation and exact soft anomalous dimension in $ \mathcal{N} $ = 4 super Yang-Mills

BPS Wilson loops in supersymmetric gauge theories have been the subjects of active research since they are often amenable to exact computation. So far most of the studies have focused on loops that do not intersect. In this paper, we derive exact results for intersecting 1/8 BPS Wilson loops in $ \mathcal{N} $ = 4 supersymmetric Yang-Mills theory, using a combination of supersymmetric localization and the loop equation in 2d gauge theory. The result is given by a novel matrix-model-like representation which couples multiple contour integrals and a Gaussian matrix model. We evaluate the integral at large N, and make contact with the string worldsheet description at strong coupling. As an application of our results, we compute exactly a small-angle limit (and more generally near-BPS limits) of the cross anomalous dimension which governs the UV divergence of intersecting Wilson lines. The same quantity describes the soft anomalous dimension of scattering amplitudes of W-bosons in the Coulomb branch.

't Hooftand Polyakov loops↗

DOE OSTI2024

A double copy from twisted (co)homology at genus one

We study the twisted (co)homology of a family of genus-one integrals — the so called Riemann-Wirtinger integrals. These integrals are closely related to one-loop string amplitudes in chiral splitting where one leaves the loop-momentum, modulus and all but one puncture un-integrated. While not actual one-loop string integrals, they share many properties and are simple enough that the associated twisted (co)homologies have been completely characterized [1]. Using intersection numbers — an inner product on the vector space of allowed differential forms — we derive the Gauss-Manin connection for two bases of the twisted cohomology providing an independent check of [2]. We also use the intersection index — an inner product on the vector space of allowed contours — to derive a double-copy formula for the closed-string analogues of Riemann-Wirtinger integrals (one-dimensional integrals over the torus). Similar to the celebrated KLT formula between open- and closed-string tree-level amplitudes, these intersection indices form a genus-one KLT-like kernel defining bilinears in meromorphic Riemann-Wirtinger integrals that are equal to their complex counterparts.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

6D anomaly-free matter spectrum in F-theory on singular spaces

In this paper we study the 6d localized charged matter spectrum of F-theory directly on a singular elliptic Calabi-Yau 3-fold, i.e. without smoothing via resolution or deformation of the entire fibration. Given only the base surface, discriminant locus, and the SL(2, $\mathbb{Z}$) local system, we propose a general prescription for determining the charged matter spectrum localized at intersections of seven-branes, using the technology of string junctions. More precisely, at each codimension-2 collision of seven-branes, we determine the local seven-brane content and compute the number of massless string junctions modulo the action of the SL(2,$\mathbb{Z}$) monodromy. We find agreement with the predicted results from 6d anomaly cancellation in all cases considered. Examples include a generic Weierstrass model with arbitrary Kodaira fiber intersecting an I 1 , as well as cases with jointly charged matter localized at intersections of non-abelian seven-branes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Connected Vehicle-Based Traffic Signal Coordination

This study presents a connected vehicles (CVs)-based traffic signal optimization framework for a coordinated arterial corridor. The signal optimization and coordination problem are first formulated in a centralized scheme as a mixed-integer nonlinear program (MINLP). The optimal phase durations and offsets are solved together by minimizing fuel consumption and travel time considering an individual vehicle’s trajectories. Due to the complexity of the model, we decompose the problem into two levels: an intersection level to optimize phase durations using dynamic programming (DP), and a corridor level to optimize the offsets of all intersections. In order to solve the two-level model, a prediction-based solution technique is developed. The proposed models are tested using traffic simulation under various scenarios. Compared with the traditional actuated signal timing and coordination plan, the signal timing plans generated by solving the MINLP and the two-level model can reasonably improve the signal control performance. When considering varies vehicle types under high demand levels, the proposed two-level model reduced the total system cost by 3.8% comparing to baseline actuated plan. MINLP reduced the system cost by 5.9%. It also suggested that coordination scheme was beneficial to corridors with relatively high demand levels. For intersections with major and minor street, coordination conducted for major street had little impacts on the vehicles at the minor street.

42 ENGINEERING↗