Results for “Materials simulation” — Page 80

DOE OSTI2025

PtCoO 2 for Scaled Interconnects

Copper (Cu) interconnects are an increasingly important bottleneck in integrated circuits due to energy consumption and latency caused by the notable increase in Cu resistivity as dimensions decrease, primarily due to electron scattering at surfaces. Herein, the potential of a directional conductor, PtCoO 2 , which has a low bulk resistivity and a distinctive anisotropic structure that mitigates electron surface scattering is showcased. Thin films of PtCoO 2 of various thicknesses are synthesized by molecular beam epitaxy (MBE) coupled with a postdeposition annealing process and the superior quality of PtCoO 2 films is demonstrated by multiple characterization techniques. The thickness‐dependent resistivity curve illustrates that PtCoO 2 significantly outperforms effective Cu (Cu with TaN barriers) and Ru in resistivity below 20.0 nm with a more than 6x reduction compared to effective Cu below 6.0 nm, having a value of only 6.32 μΩ cm at 3.3 nm. It is determined that grain boundary scattering can still be improved for even lower resistivities in this material system through a combination of experiments and theoretical simulations. PtCoO 2 is therefore a highly promising alternative material for future interconnect technologies promising lower resistivities, better stability, and significant improvements in energy efficiency and latency for advanced integrated circuits.

Li, Yansong [Department of Electrical Engineering ↗

NASA NTRS2019

Operational Availability - Extended Mission Operations

Presentation to support a Summit/TIM with various Stakeholders (Ground and Flight) to perform a GAP analysis associated with ground and spacecraft maintenance, maintainability, and availability activities in order to identify missing Agency planning and guidance materials.

Simulation↗

NASA NTRS2019

External Impact Effects on Operational Availability ESMO Experience

Presentation to support a Summit/TIM with various Stakeholders (Ground and Flight) to perform a GAP analysis associated with ground and spacecraft maintenance, maintainability, and availability activities in order to identify missing Agency planning and guidance materials.

Simulation↗

DOE OSTI2026

Roadrunner

SAND2026-17073O Roadrunner software provides a comprehensive platform for simulating the mechanical behavior of crystalline materials under various loading conditions, allowing users to investigate the effects of dislocation slip hardening and damage evolution. Developed as a fork of the Multiphysics Object Oriented Simulation Environment (MOOSE) software from Idaho National Laboratory, Roadrunner is optimized for high-performance computing and can simulate large-scale problems, enabling researchers to explore complex scenarios. Its applications include material design and optimization in aerospace and automotive industries, investigation of failure mechanisms in structural materials, and development of predictive models for crystalline materials under various loading conditions. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Lim, Hojun [Sandia National Lab. (SNL-CA), Livermo↗

NASA NTRS2012

Flexible Ablators Char Depths LHMEL Test Results

Char and pyrolysis zone depths give physical evidence of peak temperature reached in depth: The pyrolyzing material acts as a temperature indicator within its characteristic thermal decomposition range. A matrix of novel flexible ablators were laser tested in one component of material screening for NASA Entry, Descent and Landing research for future Mars missions. LHMEL tests were run both on virgin materials, and on previously charred materials for a dual pulse simulation of the heating due to aerocapture followed by atmospheric entry. The test models were machined to expose the cross-sections. Char measurements were made at three locations near the center of the exposed area. Data are presented showing the char depths developed in these flexible materials, grouped by reinforcing fiber and pyrolyzing material type.

White, Susan↗

DOE OSTI2022

ORNL_AISD_NiNb

This dataset describes the nickel-niobium solid solution binary alloy, where the two constituent elements nickel (Ni) and niobium (Nb) are randomly placed on an underlying crystal lattice. This dataset for nickel-niobium (Ni-Nb) alloys available includes the formation energy and bulk modulus for each crystal structure. Each atomic sample has a disordered phase which is obtained starting from an initial regular crystal structure of type body-centered cubic (BCC), face-centered cubic (FCC), or hexagonal compact packed (HCP). The geometry optimization ensures that all the alloy samples reached the equilibrium with negative formation energy. We perform geometry optimizations using the LAMMPS simulation package [1], a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. We utilized the embedded atom model (EAM) potential for Ni and Nb developed in a previous study [2]. The potential could describe behaviors of the liquid and solid phases of Ni-Nb alloy. The structural factors and angular distributions of three atoms are well-matched with X-ray and ab initio-based molecular dynamics data. We prepared the three different crystals with different initial lattice parameters (3.52 Ã… for FCC, 3.32 Ã… for BCC, and 3.5 Ã… for HCP). We performed energy minimization in two steps. Firstly, we minimized the structures with an isotropic unit cell to minimize the side effects from our arbitrary lattice parameters for all other compositions. Then, we applied geometry optimization with a triclinic (non-orthogonal) unit cell to fully minimize the stress components to calculate the elastic constants. In this procedure, we chose 10,000 as the maximum number of allowable steps aimed at obtaining fully relaxed atomic geometries. The dataset consists of three sets of crystal structures. The first set contains 46,086 irregular crystal structures, each of them with 54 atoms, obtained through optimization starting from a regular BCC crystal structure. The second set contains 24,543 irregular crystal structures, each of them with 32 atoms, obtained through optimization starting from a regular FCC crystal structure. The third set contains 39,303 irregular crystal structures, each of them with 48 atoms, obtained through optimization starting from a regular HCP crystal structure. The atomic configurations within each set span the possible compositional range. The three sets have been unified in a global dataset, which is extremely heterogeneous in terms of crystal structures, lattice volumes, and atomic configurations. Organization of files inside the dataset: the dataset contains three subdirectories called â€¢ BCC_opt â€¢ FCC_opt â€¢ HCP_opt based on the type of initial regular structure used to start the geometry optimization. Inside each of these folders, every atomic structure is identified by a string â€œA_B_Câ€, where A denotes the number of Nb in the system, B denotes index of structure with a given Nb number, and C denotes the total number of structures generated with a given Nb number. For each optimized crystal structure identified by the unique string of characters â€œA_B_Câ€, three files are provided: â€¢ A_B_C_opt.xyz: The optimized geometries in xyz format â€¢ A_B_C_opt.cfg: The optimized geometries in cfg format. It includes cell information and atomic energy, and forces calculated from LAMMPS. â€¢ A_B_C.elastic: Raw data of 21 elastic constants from LAMMPS output. â€¢ A_B_C.bulk: Calculated upper and lower bounds of bulk modulus and averaged one based on Voigt-Reuss-Hill approach from *.elastic. References: [1] A. P. Thompson, H. M. Aktulga, R. Berger, D. S. Bolintineanu, W. M. Brown, P. S. Crozier, P. J. in 't Veld, A. Kohlmeyer, S. G. Moore, T. D. Nguyen, R. Shan, M. J. Stevens, J. Tranchida, C. Trott, and S. J. Plimpton. LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. Comp. Phys. Comm., 271:108171, 2022. [2] Y Zhang, R Ashcraft, MI Mendelev, CZ Wang, and KF Kelton. Experimental and molecular dynamics simulation study of structure of liquid and amorphous ni62nb38 alloy. The Journal of chemical physics, 145(20):204505, 2016.

36 MATERIALS SCIENCE↗

NASA NTRS2024

Mechanical Testing of Soils from the South Range of the Utah Test and Training Range: Derivation of Soil Properties to Support the Earth Entry System Landing for Mars Sample Return

This report summarizes results from laboratory tests conducted by Applied Research Associates, Inc. (ARA) on soil samples collected from multiple sites within the South Range of the U.S. Air Force Utah Test and Training Range (UTTR). The goal of the laboratory tests was to establish soil constitutive properties and develop computational soil models enabling NASA to simulate impact landings of the Earth Entry System (EES) for the Mars Sample Return (MSR) mission. Test methods and results are presented describing the strength, compressibility, and stiffness of soils in the UTTR South Range including methods to incorporate the measured properties into Ansys LS-DYNAÒ constitutive material models for EES landing simulations.

Soil↗

DOE OSTI2021

Validation of Computational Fluid Dynamics Simulations for Biological Performance Assessment in Hydropower units (Final Report)

The biological performance assessment (BioPA) toolset developed by Pacific Northwest National Laboratory (PNNL) estimates the relative biological performance of fish passage at a hydroelectric power turbine unit. The tool is based on the use of computational fluid dynamics (CFD) and fish biological response relationships. The recent release, BioPA-v3, is based on directly computed trajectory and collision of material Lagrangian particles using CFD simulation codes rather than the prior version that relies on Tecplot to compute streamtrace trajectories. Before modifying the toolset, a series of validation tests were performed at the various steps of modification in the toolset. Validation is a critical step of any numerical investigation that reflects the accuracy and reliability of the predicted results. It raises the confidence level of the user to use the modified version of the BioPA toolset. Several test cases were simulated and compared, where available, to observed data. The trajectory and collision of the small spherical and cylindrical particles in a water flume were compared to in-house experiments. The CFD predicted collision rate and flow field compared well with experimental observation for vane array and large cylinder as target bodies. Next, the CFD-predicted flow field and hydraulic performance of a laboratory-scale model of a Francis turbine was also successfully validated. Note that the trajectory of the particles is significantly affected by the flow field in such extreme conditions. In addition to the particle trajectories and flow field, the collision detection method employed in the CFD simulations was also successfully validated. The CFD predicted impact velocity, collision time, velocity, and trajectory of a sphere excellently matched with analytical value for a bouncing ball in the elastic collision. A similar approach was also tested and successfully validated for a collision of sphere with a 45° inclined plane. After successfully validating different cases, the BioPA toolset was modified to use direct output of the CFD prediction and the new version can be used in evaluating biological performance at hydroelectric turbines.

13 HYDRO ENERGY↗

DOE OSTI2022

Liquid lithium as divertor material to mitigate severe damage of nearby components during plasma transients

The successful operation of thermonuclear fusion reactors such as ITER, DEMO, and future commercial plants is mainly determined by the optimum choice of materials for various components. The objective of this work is to accurately and comprehensively simulate the entire device in 3D to predict pros and cons of various materials, e.g., liquid lithium in comparison to tungsten and carbon to predict future ITER-like and DEMO divertor performances. We used our comprehensive HEIGHTS simulation package to investigate ITER-like components response during transient events in exact 3D geometry. Starting from the lost hot core plasma particles through SOL, deposition on the divertor surface, and the generation of secondary plasma of divertor materials. Our simulations predicted significant reduction in the heat loading and damage to the divertor nearby and internal components in the case when lithium is used on the divertor plates. While if tungsten or carbon are used on the divertor plate, significant melting areas and vaporization spots can occur (less for carbon) on the reflector, dome, and stainless steel tubes, and even parts of the first walls can melt due to the high radiation power of the secondary divertor plasma. Lithium photon radiation deposition into the divertor and nearby surfaces was decreased by two orders of magnitude compared to tungsten and by one order of magnitude compared to carbon. This analysis showed that using liquid lithium for ITER-like surfaces and future DEMO can lead to significant enhancement in components lifetime.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Optimization of the Reax force field for the lithium–oxygen system using a high fidelity charge model

Studies using molecular dynamics (MD) have long struggled to simulate the failure modes of materials, predicting unrealistically high ductility and failing to capture brittle fracture. The primary cause of this shortcoming is an inadequate description of bond breaking. While reactive force fields such as ReaxFF show improvements compared to traditional force fields, the charge models used yield unphysical partial charges, especially during dissociation of ionic bonds. This flaw may be remedied by using the atom-condensed Kohn–Sham density functional theory (DFT) approximated to a second order (ACKS2) charge model for determining partial charges. In this work, we present a new ACKS2-enabled Reax force field for fracture simulations of lithium oxide systems, which was obtained by training against an extensive set of DFT, multireference configuration interaction (MRCI), and MRCI+Q reference data using genetic optimization techniques. This new force field significantly improves the bond breaking behavior, but still cannot fully capture the brittle fracture in MD simulations, suggesting more research is needed to improve simulation of brittle fracture.

36 MATERIALS SCIENCE↗

NASA NTRSDate not supplied

Marshall Space Flight Center: Lunar Regolith Terrain (LRT)

Introduction: NASA is moving toward a new age of exploration and resource utilization of the lunar surface. Challenges related to exploration, resource utilization, and construction at the Lunar South Pole will require advanced technology and well-designed mission concepts and operations. NASA Marshall Space Flight Center (MSFC) has added new capabilities to support surface mobility and construction activities to meet industry, academia, and NASA research and development goals for lunar applications. The Lunar Regolith Terrain (LRT) field is a new, large-area, lunar regolith simulant planetary analog testing ground for users interested in surface mobility and lunar construction activities. The LRT complements NASA MSFC’s other lunar environment testing facilities such as the Lunar Surface Simulator (V20 dirty vacuum chamber), the Lunar Environment Testing System (LETS), among many others. Lunar Regolith Terrain (LTR) Description: The Lunar Regolith Terrain field is an outdoor planetary analog environment facility located on base at MSFC. The lunar regolith simulant is JSC-1A feedstock material (volcanic cinder sand sourced from Meriam Crater, Flagstaff, AZ). The field contains more than 500 tons of lunar regolith simulant confined within a 125 ft x 125 ft (38 m x 38 m) area. The field is placed ~ 50% over paved parking lot and ~ 50% over a natural ground. Currently, the depth of regolith ranges between ~ 5 in - ~ 4 ft (~ 13cm – 1.2m) but can be modified to suit user needs. The lunar regolith simulant that makes up the field has representative geotechnical, geochemical, and optical properties of lunar mare basalt. An area within the LRT of lunar highlands terrain simulant is planned. Additional Features of the LRT: The LRT was designed to allow rapid modification of the terrain’s topography obstacles in the field. The terrain can be reshaped to suit specific testing requirements that may require flat expanses, steep hills, or heavily cratered and rocky landscapes. Large rocky obstacles in Fig. 1 are artificial landscape boulders (faux-rocks) that can be easily placed by users or removed entirely. Areas of the field also contain buried fiducials, large sheets, bar stock, and pipes of various composition and dimensions to allow for possible ground penetrating radar and shallow seismic studies. Rapid modification capabilities will also allow for burial of additional user-specific materials to enable in-situ resource utilization detection (e.g., burial of hydrogen sources for neutron detection or other materials). The field is also equipped with on-site office space with an air-conditioned and heated trailer with 120/240V power and lighting. The site has Wi-Fi and Cellular signal coverage. Direct radio frequency communication with the Huntsville Operations Support Center (HOSC) is in development. Additional on-site workspace and secure equipment storage is available in adjacent buildings. Accessibility to the field is straightforward with on-site parking and access for delivery of instruments, payloads, and additional equipment. Community Availability: The LRTF provides an accessible planetary analog surface environment for surface mobility testing, autonomous roving operations, developing advanced navigation techniques and operations development. Interested parties can contact the abstract authors for additional details, tours, and scheduling.

Lunar Regolith↗

NASA NTRSDate not supplied

Marshall Space Flight Center: Lunar Regolith Terrain (LRT)

Introduction: NASA is moving toward a new age of exploration and resource utilization of the lunar surface. Challenges related to exploration, resource utilization, and construction at the Lunar South Pole will require advanced technology and well-designed mission concepts and operations. NASA Marshall Space Flight Center (MSFC) has added new capabilities to support surface mobility and construction activities to meet industry, academia, and NASA research and development goals for lunar applications. The Lunar Regolith Terrain (LRT) field is a new, large-area, lunar regolith simulant planetary analog testing ground for users interested in surface mobility and lunar construction activities. The LRT complements NASA MSFC’s other lunar environment testing facilities such as the Lunar Surface Simulator (V20 dirty vacuum chamber), the Lunar Environment Testing System (LETS), among many others. Lunar Regolith Terrain (LTR) Description: The Lunar Regolith Terrain field is an outdoor planetary analog environment facility located on base at MSFC. The lunar regolith simulant is JSC-1A feedstock material (volcanic cinder sand sourced from Meriam Crater, Flagstaff, AZ). The field contains more than 500 tons of lunar regolith simulant confined within a 125 ft x 125 ft (38 m x 38 m) area. The field is placed ~ 50% over paved parking lot and ~ 50% over a natural ground. Currently, the depth of regolith ranges between ~ 5 in - ~ 4 ft (~ 13cm – 1.2m) but can be modified to suit user needs. The lunar regolith simulant that makes up the field has representative geotechnical, geochemical, and optical properties of lunar mare basalt. An area within the LRT of lunar highlands terrain simulant is planned. Additional Features of the LRT: The LRT was designed to allow rapid modification of the terrain’s topography obstacles in the field. The terrain can be reshaped to suit specific testing requirements that may require flat expanses, steep hills, or heavily cratered and rocky landscapes. Large rocky obstacles in Fig. 1 are artificial landscape boulders (faux-rocks) that can be easily placed by users or removed entirely. Areas of the field also contain buried fiducials, large sheets, bar stock, and pipes of various composition and dimensions to allow for possible ground penetrating radar and shallow seismic studies. Rapid modification capabilities will also allow for burial of additional user-specific materials to enable in-situ resource utilization detection (e.g., burial of hydrogen sources for neutron detection or other materials). The field is also equipped with on-site office space with an air-conditioned and heated trailer with 120/240V power and lighting. The site has Wi-Fi and Cellular signal coverage. Direct radio frequency communication with the Huntsville Operations Support Center (HOSC) is in development. Additional on-site workspace and secure equipment storage is available in adjacent buildings. Accessibility to the field is straightforward with on-site parking and access for delivery of instruments, payloads, and additional equipment. Community Availability: The LRTF provides an accessible planetary analog surface environment for surface mobility testing, autonomous roving operations, developing advanced navigation techniques and operations development. Interested parties can contact the abstract authors for additional details, tours, and scheduling.

Lunar Regolith↗

NASA NTRSDate not supplied

The Lunar Regolith Terrain (LRT) Field: A New Lunar Surface Planetary Analog Facility at NASA Marshall Space Flight Center (MSFC)

Introduction: NASA is moving toward a new age of exploration and resource utilization of the lunar surface. Challenges related to exploration, resource utilization, and construction at the Lunar South Pole will require advanced technology and well-designed mission concepts and operations. NASA Marshall Space Flight Center (MSFC) has added new capabilities to support surface mobility and construction activities to meet industry, academia, and NASA research and development goals for lunar applications. The Lunar Regolith Terrain (LRT) field is a new, large-area, lunar regolith simulant planetary analog testing ground for users interested in surface mobility and lunar construction activities. The LRT complements NASA MSFC’s other lunar environment testing facilities such as the Lunar Surface Simulator (V20 dirty vacuum chamber), the Lunar Environment Testing System (LETS), among many others. Lunar Regolith Terrain (LTR) Description: The Lunar Regolith Terrain field is an outdoor planetary analog environment facility located on base at MSFC. The lunar regolith simulant is JSC-1A feedstock material (volcanic cinder sand sourced from Meriam Crater, Flagstaff, AZ). The field contains more than 500 tons of lunar regolith simulant confined within a 125 ft x 125 ft (38 m x 38 m) area. The field is placed ~ 50% over paved parking lot and ~ 50% over a natural ground. Currently, the depth of regolith ranges between ~ 5 in - ~ 4 ft (~ 13cm – 1.2m) but can be modified to suit user needs. The lunar regolith simulant that makes up the field has representative geotechnical, geochemical, and optical properties of lunar mare basalt. An area within the LRT of lunar highlands terrain simulant is planned. Additional Features of the LRT: The LRT was designed to allow rapid modification of the terrain’s topography obstacles in the field. The terrain can be reshaped to suit specific testing requirements that may require flat expanses, steep hills, or heavily cratered and rocky landscapes. Large rocky obstacles in Fig. 1 are artificial landscape boulders (faux-rocks) that can be easily placed by users or removed entirely. Areas of the field also contain buried fiducials, large sheets, bar stock, and pipes of various composition and dimensions to allow for possible ground penetrating radar and shallow seismic studies. Rapid modification capabilities will also allow for burial of additional user-specific materials to enable in-situ resource utilization detection (e.g., burial of hydrogen sources for neutron detection or other materials). The field is also equipped with on-site office space with an air-conditioned and heated trailer with 120/240V power and lighting. The site has Wi-Fi and Cellular signal coverage. Direct radio frequency communication with the Huntsville Operations Support Center (HOSC) is in development. Additional on-site workspace and secure equipment storage is available in adjacent buildings. Accessibility to the field is straightforward with on-site parking and access for delivery of instruments, payloads, and additional equipment. Community Availability: The LRTF provides an accessible planetary analog surface environment for surface mobility testing, autonomous roving operations, developing advanced navigation techniques and operations development. Interested parties can contact the abstract authors for additional details, tours, and scheduling.

Lunar Regolith↗

DOE OSTI2026

ChemGraph as an agentic framework for computational chemistry workflows

Atomistic simulations are essential in chemistry and materials science but remain challenging to run due to the expert knowledge required for the setup, execution, and validation stages of these calculations. We present ChemGraph, an agentic framework powered by artificial intelligence and state-of-the-art simulation tools to streamline and automate computational chemistry and materials science workflows. ChemGraph leverages graph neural network-based foundation models for accurate yet computationally efficient calculations and large language models (LLMs) for natural language understanding, task planning, and scientific reasoning to provide an intuitive and interactive interface. We evaluate ChemGraph across 13 benchmark tasks and demonstrate that smaller LLMs (GPT-4o-mini, Claude-3.5-haiku, Qwen-2.5-14B) perform well on simple workflows, while more complex tasks benefit from using larger models. Importantly, we show that decomposing complex tasks into smaller subtasks through a multi-agent framework enables GPT-4o to reach perfect accuracy and smaller LLMs to match or exceed single-agent GPT-4o's performance in these benchmarks.

Computational chemistry↗

NASA NTRS1995

Feasibility Study of SSTO Base Heating Simulation in Pulsed-Type Facilities

A laboratory simulation of the base heating environment of the proposed reusable Single-Stage-To-Orbit vehicle during its ascent flight was proposed. The rocket engine produces CO2 and H2, which are the main combustible components of the exhaust effluent. The burning of these species, known as afterburning, enhances the base region gas temperature as well as the base heating. To determine the heat flux on the SSTO vehicle, current simulation focuses on the thermochemistry of the afterburning, thermophysical properties of the base region gas, and ensuing radiation from the gas. By extrapolating from the Saturn flight data, the Damkohler number for the afterburning of SSTO vehicle is estimated to be of the order of 10. The limitations on the material strengths limit the laboratory simulation of the flight Damkohler number as well as other flow parameters. A plan is presented in impulse facilities using miniature rocket engines which generate the simulated rocket plume by electric ally-heating a H2/CO2 mixture.

Park, Chung Sik↗

NASA NTRS2006

Development of Design Analysis Methods for C/SiC Composite Structures

The stress-strain behavior at room temperature and at 1100 C (2000 F) was measured for two carbon-fiber-reinforced silicon carbide (C/SiC) composite materials: a two-dimensional plain-weave quasi-isotropic laminate and a three-dimensional angle-interlock woven composite. Micromechanics-based material models were developed for predicting the response properties of these two materials. The micromechanics based material models were calibrated by correlating the predicted material property values with the measured values. Four-point beam bending sub-element specimens were fabricated with these two fiber architectures and four-point bending tests were performed at room temperature and at 1100 C. Displacements and strains were measured at various locations along the beam and recorded as a function of load magnitude. The calibrated material models were used in concert with a nonlinear finite element solution to simulate the structural response of these two materials in the four-point beam bending tests. The structural response predicted by the nonlinear analysis method compares favorably with the measured response for both materials and for both test temperatures. Results show that the material models scale up fairly well from coupon to subcomponent level.

Sullivan, Roy M.↗

NASA NTRS2009

Computer Code for Nanostructure Simulation

Due to their small size, nanostructures can have stress and thermal gradients that are larger than any macroscopic analogue. These gradients can lead to specific regions that are susceptible to failure via processes such as plastic deformation by dislocation emission, chemical debonding, and interfacial alloying. A program has been developed that rigorously simulates and predicts optoelectronic properties of nanostructures of virtually any geometrical complexity and material composition. It can be used in simulations of energy level structure, wave functions, density of states of spatially configured phonon-coupled electrons, excitons in quantum dots, quantum rings, quantum ring complexes, and more. The code can be used to calculate stress distributions and thermal transport properties for a variety of nanostructures and interfaces, transport and scattering at nanoscale interfaces and surfaces under various stress states, and alloy compositional gradients. The code allows users to perform modeling of charge transport processes through quantum-dot (QD) arrays as functions of inter-dot distance, array order versus disorder, QD orientation, shape, size, and chemical composition for applications in photovoltaics and physical properties of QD-based biochemical sensors. The code can be used to study the hot exciton formation/relation dynamics in arrays of QDs of different shapes and sizes at different temperatures. It also can be used to understand the relation among the deposition parameters and inherent stresses, strain deformation, heat flow, and failure of nanostructures.

Filikhin, Igor↗

DOE OSTI2022

Simulating Effective QED on Quantum Computers

In recent years simulations of chemistry and condensed materials has emerged as one of the preeminent applications of quantum computing, offering an exponential speedup for the solution of the electronic structure for certain strongly correlated electronic systems. To date, most treatments have ignored the question of whether relativistic effects, which are described most generally by quantum electrodynamics (QED), can also be simulated on a quantum computer in polynomial time. Here we show that effective QED, which is equivalent to QED to second order in perturbation theory, can be simulated in polynomial time under reasonable assumptions while properly treating all four components of the wavefunction of the fermionic field. In particular, we provide a detailed analysis of such simulations in position and momentum basis using Trotter-Suzuki formulas. We find that the number of T -gates needed to perform such simulations on a 3 D lattice of n s sites scales at worst as O ( n s 3 / ϵ ) 1 + o ( 1 ) in the thermodynamic limit for position basis simulations and O ( n s 4 + 2 / 3 / ϵ ) 1 + o ( 1 ) in momentum basis. We also find that qubitization scales slightly better with a worst case scaling of O ~ ( n s 2 + 2 / 3 / ϵ ) for lattice eQED and complications in the prepare circuit leads to a slightly worse scaling in momentum basis of O ~ ( n s 5 + 2 / 3 / ϵ ) . We further provide concrete gate counts for simulating a relativistic version of the uniform electron gas that show challenging problems can be simulated using fewer than 10 13 non-Clifford operations and also provide a detailed discussion of how to prepare multi-reference configuration interaction states in effective QED which can provide a reasonable initial guess for the ground state. Finally, we estimate the planewave cutoffs needed to accurately simulate heavy elements such as gold.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗