Center for Integrated Nanotechnologies

Helping you understand, create, and characterize nanomaterials

CINT Capabilities Database

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Capability Description Contact NSRC
III-V Compound Semiconductor Epitaxial Growth Systems Explore leading-edge epitaxial growth technologies - CINT offers two epitaxial growth technologies for III-V semiconductors: Molecular Beam Epitaxy (MBE) and Metal Organic Chemical Vapor Deposition (MOCVD). Sadhvikas Addamane CINT
IV Semiconductor Chemical Vapor Deposition A chemical vapor deposition (CVD) reactor, dedicated to growth of high-quality and electrically doped Si/Ge nanowire heterostructures with controlled interfaces. Features of the CVD system for Si/Ge nanowire heterostructures guarantee precise control of electrical doping concentration and interfacial widths of heterostructure, uniformity in a substrate, and reproducible growth of sophisticated nanowire heterostructures. Jinkyoung Yoo CINT
2D Transition Metal Dichalcogenide Metalorganic Chemical Vapor Deposition Enabling the growth of complex nanostructures based on the III-V and III-nitride (AlGaInN) semiconductor materials systems, including nanowires (NWs) and quantum dots (QDs) Wafer-scale continuous two-dimensional materials synthesis capability provides materials platforms for defect engineering, emerging materials-based electronic/photonic device studies, and basic sciences/applications of two-dimensional materials. Jinkyoung Yoo CINT
Atomic Layer Deposition System ALD offers a unique means for the conformal deposition of dielectric and metallic films on 3D nanostructures with single atomic layer control Housed in our Integration Lab,This state-of-the-art atomic layer deposition (ALD) system, utilizes precursor gases with single atomic layer control to enable conformal coating for nanoscale structure integration. John Nogan CINT
Crystal Growth of Strongly Correlated Materials Metal Organic Chemical Vapor Deposition (MOCVD) enables the growth of complex nanostructures based on the III-V and III-nitride (AlGaInN) semiconductor materials systems, including nanowires (NWs) and quantum dots (QDs) Priscila Rosa CINT
DC Sputtering/Thermal Evaporation System for Metal Film Growth: Sequential Depositions and Uniform, Thick Films The AJA International, Inc. ATC Orion Series Combination DC Sputtering/Thermal Evaporation System provides ease-of-use and operating flexibility. The magnetron sputtering sources feature a modular magnet array that allow operations in a variety of modes depending on the particular application for a specific film deposition run. Jennifer Hollingsworth CINT
Design, Engineering, and Synthesis of Biomolecular Building Blocks Produce, modify, and integrate a range of structural and functional biomolecules with nanoscale synthetic materials and systems. Because native biological molecules are, in general, poorly suited for use in synthetic systems, this capability is focused on developing building blocks motors with enhanced stability and providing strategies for bridging living and non-living components through a common interface and functional material or system. George Bachand CINT
Electrochemical Deposition and Surface Modification Electroplating, electroforming, anodizing, electropolishing, and electrolytic etching and corrosion, for any commonly plated metal on nearly any substrate. Dan Hooks CINT
Epitaxial and Nano-Composite Metal-Oxide Films Synthesize a variety of functional oxide thin films, investigate the effects of strain, defects and interface on the functionalities, and study emergent quantum phenomena and applications in electronic devices Aiping Chen CINT
Fully Automated Batch Reactor System (FABRS): Computer-Controlled Multi-Step Synthesis and Real-Time In-Situ Diagnostics A versatile and powerful tool for controlled, quasi-combinatorial solution-phase synthesis of simple and complex nanostructures, especially heterostructured nanoparticles like thick-shell ("giant") core/shell quantum dots and multicomponent/multifunctional nanoparticles, as well as an option for scaling-up optimized reactions. Jennifer Hollingsworth CINT
In-situ Physical Vapor Deposition System for Novel Materials Synthesis Monitor physical properties during the growth of metal and oxide thin films. With four DC magnetron sputtering guns (two capable of RF sputtering), a heated substrate holder, and a biased stage, we can deposit a number of novel materials including complex oxides, high entropy alloys, and thick epitaxial films. Benjamin Derby CINT
Low-Pressure Chemical Vapor Deposition A low pressure chemical vapor deposition (LPCVD) / diffusion furnace located in the CORE Integration Lab. Mechanical support allows for high-density films (e.g. low imperfections) without significant stresses. For micro-electromechanical systems (MEMS) and nano-electromechanical systems (NEMS), the ability to tailor the stress is key as stress and stress gradients are dominant, device failure-inducing mechanisms. John Nogan CINT
Magnetic and Metallic Nanoparticle Synthesis Emphasizing the preparation of high-quality metal nanocrystals with a target functionality in mind. Working closely with physicists and theorists who inform our synthetic work, we exploit or develop new methods that afford control over particle size-dispersity, crystallinity, stability, and magnetic properties, e.g., plasmonic, catalytic, and low-melting compositions as growth fluxes for nanowire growth. Pursue nanocrystal chemical-precursor development and ligand/surfactant development when necessary. Sergei Ivanov CINT
Non-Blinking Quantum Dots: Synthesis and Applications Non-blinking nanocrystal quantum dots (NQDs) that emit in the visible and the near-infrared — developed by exploring effects of shell thickness, core size, core/shell electronic structure, and internal nanoscale interface properties. Jennifer Hollingsworth CINT
Organic-Inorganic Hybrid Perovskite and Electronic Device Integration High quality perovskite single crystal and thin film deposition techniques for opto-electronic device integrations Wanyi Nie CINT
Physical Synthesis of Nanostructured Materials Synthesize metal, alloy, ceramic, or composite materials where the internal nanostructuring dimension — layer thickness, grain size, or particle size — with exceptional control down to the nanometer (nm) level Yongqiang Wang
Kevin Baldwin
Polymeric Monolayer Systems Monolayer synthesis allows researchers to tailor surface properties utilizing small molecule organic synthesis and polymerization techniques. Dale Huber CINT
Prokaryotic and Eukaryotic Cell Culture Facilities Grow and maintain prokaryotic and eukaryotic cells. Explore a wide variety of nanoengineered substrates, nano-probes (e.g., quantum dots), and nanoscale imaging techniques for the study of physiological cell behaviors.

Lisa Phipps

Dean Morales

Semiconductor Nanocrystal Synthesis: Optical Nanomaterials by Design Emphasizing the preparation of high-quality semiconductor nanocrystals — quantum dots and quantum rods — while exploiting or developing new methods that afford control over particle size-dispersity, crystallinity, stability and optical/electronic properties. Jennifer Hollingsworth CINT
Semiconductor Nanowires: Solution-Phase Synthesis and Novel Flow-Solution-Liquid-Solid Growth Synthesize high-quality, single-crystalline semiconductor nanowires for a range of compositions using a solution-phase catalyzed growth process known as solution-liquid-solid (SLS) growth. Jennifer Hollingsworth CINT
Two-dimensional Nanomaterials Stacking Fabricate heterostructures composed of two-dimensional materials and freestanding membranes with controls of translational and rotational movements in high resolutions Jinkyoung Yoo CINT
DC Sputtering for Deposition and Co-Deposition of Pure Metals, Dielectric and Ceramic Materials Utilize precursor gases with single atomic layer control. Housed in our Integration Lab, this state-of-the-art atomic layer deposition (ALD) system utilizes precursor gases with single atomic layer control to enable conformal coating for nanoscale structure integration. John Nogan CINT
Atomic Precision Advanced Manufacturing Atomic-Precision Advanced Manufacturing (APAM) Si Nanoelectronics Capability. This instrument, in association with etch and deposition capabilities, provides powerful nanofabrication of a wide variety of materials and applications. Ezra Bussmann CINT
Electron Beam Lithography The JEOL JBX-6300FS electron beam lithography system is a state-of-the-art tool capable of field emission operation at 100 kV acceleration voltage. Anthony James CINT
High-Speed Nanomanufacturing R&D scale capabilities for patterning materials and topographies using digital and roll/sheet-based technologies. Bryan Kaehr CINT
CINT INTEGRATION LAB — GENERAL LAB CAPABILITIES 9000 square foot class 1000/10,000
Temperature maintained at 70°F (+/– 1°F)
relative humidity 40% (+/- 10%)
Operating hours: 6:00 a.m. to 12:00 p.m., seven days a week.
John Nogan CINT
Nanoimplantation at the CORE Ion Beam Laboratory The Ion Beam Materials Laboratory (IBML) is a Sandia National Laboratories resource devoted to the characterization and modification of surfaces through the use of ion beams Michael Titze CINT
Metamaterials and Plasmonic Nanofabrication Extensive capabilities for nanofabrication of plasmonic and metamaterial samples, on both passive, dielectric substrates (glass or undoped semiconductors) and active, semiconductor heterostructure substrates. Igal Brener CINT
Micro-Nano Fabrication Utilize distinctive platforms for investigating standard or hybrid materials. Our 100 mm facility has an exceptional tool set, which accommodates a wide range of substrates, films, and chemicals. We work closely with other centers and laboratories to integrate unique materials or processes into prototype micro/nano systems. John Nogan CINT
Multiphoton Lithography Ultra-high-resolution 3D printing Bryan Kaehr CINT
Two-Photon Grayscale Lithography Grayscale Lithography using Two-photon-enabled Laser Scanning System Bryan Kaehr
Chun-Chieh Chang
Biomolecular Recognition and Phage Display Create recognition molecules through biological means. Nature utilizes molecular recognition for the control of protein-protein and protein-inorganic interactions that are key for control of cell-cycle processes and for the exquisite assembly of inorganic materials. Lisa Phipps CINT
Dip-Pen Nanolithography (DPN) Nanoink 5000 System: Nano-Mesoscale Materials Integration/Single-Photon-Source Fabrication/Hybrid-Materials Creation A state-of-the-art commercial direct-write, AFM tip-based lithography technique capable of multi-component deposition of a wide range of materials with nanoscale registry Jennifer Hollingsworth CINT
Mesenchymal Stem Cell Fate and Differentiation We actively culture and differentiate adult-derived mesenchymal stem cells for the study of their interaction and altered cell-fate with polymers, nanostructured substrates (hard and soft materials of varied tensile strength and patterning), and radiation of varied frequencies. Studies can include detailed static or dynamic mRNA expression levels, protein expression levels, and morphology (flow cytometry and/or confocal microscopy). Lisa Phipps CINT
Polymer Pen Lithography for Rapid Replica Generation of Patterned Soft Materials A lithographic patterning tool for soft nanomaterials including polymers, nanoparticles, DNAs, proteins, and virus particles. Kyungtae Kim CINT
Soft Material Fossilization and Nano-Replication Expertise in shape-preserved replication of biological cells, tissues and organisms for cellular (re)engineering, specimen preservation and enhanced functions. Using sol-gel approaches, lithographically defined biopolymers, gels, and single cells can be replicated into both hard (silica, glassy carbon, etc.,) and soft synthetic (e.g., PEG) materials with < 10 nm precision. Bryan Kaehr CINT
2D and 3D Single Molecule and Particle Tracking Custom 3D tracking microscope via confocal feedback and conventional 2D single molecule tracking via fluorescence microscopy with an EM-CCD camera. Unique in-house developed capabilities in active feedback for time-resolved 3D tracking of single nanoparticles, organic dyes, and fluorescent proteins. Jim Werner
Dean Morales
4D Scanning Transmission Electron Microscopy (4D STEM) 4D scanning transmission electron microscopy enabled by detector advances and post-experiment computational algorithms. 4D-STEM is capable of wide field-of-view (FOV) nano structural characterization with a spatial resolution on the order of 1 nm, giving users both strain and orientation information at the nanoscale in addition to whole-pattern diffraction analysis. This capability is available at both the Core and Gateway facilities. Stephen House
Matthew Schneider
Michael Pettes
Atomic Force Microscopy Routine and advanced imaging capabilities. CINT has multiple Atomic Force Microscopy (AFM) systems that can be leveraged to perform a variety of sample imaging modalities. Andy Jones
Dan Hooks
Atomic Force Microscopy-based Modulated NanoIndentation (MoNI) Measure the mechanical properties of 1D and 2D materials. An atomic force microscopy-based modulated nanomechanical measurement technique to probe the nanomechanical properties in 1D and 2D materials and their deformation mechanisms with sub-Angstrom and nN resolution. Remi Dingreville CINT
Cryogenic Electron Microscopy (Cryo-EM) Suite Imaging of soft matter, nanomaterials, and beam-sensitive materials. The Cryo-EM Lab houses instruments for imaging of soft matter, nanomaterials, and beam sensitive materials in their native, hydrated state. John Watt CINT
CEM Microwave Reactor CEM Microwave Reactor containing a single-mode cavity operates in both pressurized and open vessel modes. CEM Microwave Reactor with AutoSampler can run multiple reactions using 10mL and 35mL sealed Vessels. Darrick Williams CINT
Deep Ultraviolet (DUV) Raman and Photoluminescence This lab provides excitation at 5.08 eV, above the fluorescence regime of many functional nanomaterials. Michael Pettes CINT
High Resolution Scanning Electron Microscope, Focused Ion Beam, and Electron Beam Lithography Two FEI field-emission source SEMs in the Integration Lab at CINT. The Nova NanoSEM 450 includes a Nabity electron beam lithography (EBL) patterning capability. Doug Pete CINT
High-Resolution X-Ray Diffraction System with Small Angle Scattering The XRD instrument is comprised of a high-precision XRD platform with small-angle x-ray scattering, 2D area detector (HyPix 3000) and variable temperature thin-film, and microdiffraction accessories. Sergei Ivanov
Sadhvikas Addamane
Ion Beam Materials Laboratory — Gateway The Ion Beam Materials Laboratory at LANL is a pioneer accelerator lab devoted to the characterization and modification of surfaces through the use of ion beams. Yongqiang Wang CINT
Magellan Scanning Electron Microscope The ideal tool for investigating nanotubes, nanowires, nanocomposites, and other materials when workhorse SEMs lack the low-voltage resolution required for sensitive surface imaging. Chris Sheehan CINT
Optical Microscopy and Single Molecule Spectroscopy Advanced spectroscopic techniques can be combined with optical microscopy to provide a suite of tools for characterizing spatially dependent properties of nanoscale materials Jim Werner
Dean Morales
Rigaku SmartLab XRD System The new industry standard for multipurpose X -ray diffractometers. A highly versatile automated X -ray diff raction (XRD) system, the newest SmartLab diff ractometer off ers continued refinement of the ease-of-use features that enabled the original SmartLab diff ractometer to receive the coveted R&D 100 Award, such as automatic alignment, component recognition, Cross Beam Optics and a 2D detector. Darrick Williams
Aiping Chen
Scios 2 Lo-Vac Focused Ion Beam Scanning Electron Microscope Focused ion beam scanning electron microscope for ultra-high resolution, high-quality sample preparation and 3D characterization. The Scios 2 LoVac Dual Beam Scanning Electron Microscope (SEM) produces fast and high resolution images from a variety of different conductive and non-conductive samples through electron beam imaging in high/low vacuum environments. Darrick Williams CINT
Small-Angle / Wide-Angle X-Ray Scattering A state-of-the-art tool for characterizing size and structure of nanomaterials ranging 1-1000 nm. The versatile Xenocs Xeuss 3.0 supports wide q-range and covers USAXS, SAXS, and WAXS (0.0001–4.0 Å−1) to characterize a wide range of nanomaterials
including polymers, biomacromolecules, and inorganic/metallic nanoparticles and films.
Kyungtae Kim CINT
Specialized Sample Prep Tools For demanding electron-beam and optical microscopy and nanomechanics characterization. More demanding electron-beam and optical microscopy and nanomechanics characterization studies may require specialized sample preparation for optimal results. For these studies, CINT maintains high-performance sample preparation tools to be used in conjunction with the characterization effort(s), including: Brad Boyce CINT
Super Resolution Optical Imaging Image static cellular structure or selected nanomaterials. A super-resolution microscope based upon single molecule detection and localization (e.g. PALM, STORM, or d-STORM), including both acquisition and analysis software. Jim Werner
Dean Morales
Tecnai G2 F30 S-TWIN Microscope A multi-purpose, multi-user tool with TEM, EFTEM & STEM operating modes. The Tecnai G2 F30 S-TWIN microscope provides optimal balance between contrast at high inclination angles and excellent resolution. With a dedicated tomography holder, even larger tilt angles are possible, allowing high-resolution tomography on the system. John Watt
Winson Kuo
Environmental Transmission Electron Microscopy Providing dynamic information on inorganic catalysts and nanomaterials under relevant reaction conditions and features. A state-of-the-art image-corrected monochromated Titan Environmental Transmission Electron microscope (ETEM), 300 kV, provides the capability to resolve reactions between materials and gaseous environments during atomic-resolution (1 Å) imaging. Stephen House CINT
Apertureless Near-Field Scanning Optical Microscopy and Spectroscopy (Nano-FTIR) Investigate complex physical behaviors in systems including, but not limited to, strongly correlated materials, plasmonic response and wave propagation in 2D materials, nano-wires and carbon nanotubes, resonances in metamaterials, and other
nano-structured materials and functional photonic devices.
Hou-Tong Chen CINT
Electronic Device Characterization Characterization equipment for electronic devices in controlled environments and temperature (light pulse, gas flow, temperature, etc) allows users to investigate electronic devices for different functional applications, including memory storage and neuromorphic computing. Aiping Chen CINT
Electron Beam Induced Current Microscopy — Upgrades Underway Investigate electrical properties of single nanostructures and nanodevices with the spatial resolution of sub-50 nm. Morphological and functional characteristics can be concurrently investigated in a extreme high-resolution Magellan scanning electron microscope Jinkyoung Yoo CINT
Holographic Optical Trapping and Force Measurement System The Arryx BioRyx 200 optical trapping system, also known as laser tweezers, is capable of capturing an manipulating microscopic particles. Ideal for measuring viscoelastic measurements of soft and biological materials as well as provide insights in motive mechanisms of biomolecular motors. Dean Morales
Jim Werner
Mechanical Response at the Nano-to-micro Scale The mechanical properties of films or very small volumes of materials cannot be measured using conventional techniques. Nanoscale mechanical testing methods, including indentation, tension, compression, and scratching, have been developed to probe various mechanical responses of materials at depths of tens of nanometers over regions with dimensions of hundreds of nanometers. Nan Li
Brad Boyce
Frank Delrio
Microscopy and Spectroscopy of Optically Active Nanostructures CINT houses a variety of spectroscopic capabilities for characterization of both ensemble and individual optically active nanoparticles. Ensemble-level characterization includes the measurement optical properties across UV, VIS, NIR, and Mid-IR spectral ranges including: optical absorption spectroscopy, photoluminescence, and Fourier Transform Infrared spectroscopy. Andy Jones CINT
Multinuclear NMR Spectroscopy Sensitive to 30 different nuclei, the 90 MHz Anasazi multinuclear FT NMR spectrometer instrument is an invaluable and robust tool for quick characterization of a variety of organic, inorganic, and organometallic precursors used in our laboratories. Sergei Ivanov CINT
Multi-Photon Laser Scanning Confocal and Fluorescence Lifetime Imaging Microscope30 Transmission Electron Microscope This instrument consists of Multi-Photon Laser Scanning Confocal Microscope (Olympus FV1000) with a Fluorescence Lifetime Imaging Attachment (Becker & Hickl). It is among the most advanced, commercially-available optical imaging systems, and gives CINT a world-class capability for optical characterization of any array of biological, synthetic, and hybrid nanomaterials. George Bachand CINT
NanoSight LM10-HSB Multi-Parameter Nanoparticle Characterization System This instrument consists of a Multi-Photon Laser Scanning Confocal Microscope (Olympus FV1000) with a Fluorescence Lifetime Imaging attachment (Becker & Hickl). It is among the most advanced, commercially-available optical imaging systems and gives CINT a world-class capability for optical characterization of any array of biological, synthetic, and hybrid nanomaterials. Jennifer Hollingsworth CINT
Optical Imaging of Soft/Biomolecular Nanomaterials Capabilities include software and hardware for automated image acquisition including time-lapse imaging, multi-channel image acquisition, and multi-field of view stitching. Control over temperature ranging from ambient to ~60°C can be achieved. George Bachand CINT
Optical Spectroscopies and Quantum Optics Experiments of Individual Semiconductor Nanostructures and Quantum Defects Characterize fundamental and quantum optical properties including colloidal nanocrystals, quantum dots, nanowires, carbon nanotubes, 2D materials, and solitary quantum defects in wide variety of solid state hosts. Han Htoon CINT
Physical Properties Measurement System (PPMS, Quantum Design) Available measurement options include all required hardware and electronics to immediately begin collecting publication-quality data and the system is also easily adapted to custom user experiments. Aiping Chen CINT
Quantum Diamond Magnetometry Microscope Custom-built microscopes for quantum sensing using nitrogen vacancies in diamond. Utilize the long quantum coherence of nitrogen vacancies in diamond — the same property that makes them a potential qubit platform — to detect small magnetic fields in a widefield mode. Andy Mounce CINT
Quantum Electronics Transport Laboratory Characterize low dimensional electron systems, quantum materials and qubit systems Mike Lilly CINT
Quantum Information Tranduction Network Investigate complex physical behaviors in systems including, but not limited to, strongly correlated materials, plasmonic response, and wave propagation in 2D materials, nano-wires and carbon nanotubes, resonances in metamaterials, and other nano-structured materials and functional photonic devices. Matt Eichenfield CINT
Quantum Transport Measurement Investigate complex physical behaviors in systems including strongly correlated materials, low-dimensional solid-state structures, 2D materials, nanoscale quantum systems, and other nano-structured materials and functional devices through electronic measurements at cryogenic temperatures. Tzu-Ming Lu
Wei Pan
Priscila Rosa
Scanning Optoelectronic Characterization for Perovskite Materials and Devices A temporal and spatial resolved optical spectroscopy setup, which can probe the emission and photoconductivity simultaneously from a perovskite device. Wanyi Nie CINT
Simultaneous TGA/DSC Analyzer Thermogravimetric analysis and differential scanning calorimetry (TGA/DSC, Netzsch STA 449 F1 Jupiter) are complementary techniques to investigate a material’s response to different temperatures — mass change (e.g., decomposition or sublimation temperatures) and thermal changes often unaccompanied by the mass change as a function of temperature (e.g., melting, glass transition, second order phase transition, enthalpy, and heat capacity measurements). Sergei Ivanov CINT
Single Nanostructure Magneto-Optical Spectroscopies Investigate nanoscale materials including quantum dots, quantum wire, colloidal nanocrystals, carbon nanotubes, 2D layered semiconductors, and individual defects/dopants implanted in those nano materials under high magnetic field and low temperature. Han Htoon CINT
Terahertz Spectroscopy Broadband terahertz time-domain (THz-TDS) spectroscopy provides simultaneous amplitude and phase information, and becomes a powerful tool for the characterization of materials and devices including semiconductors, complex metal oxides, multiferroics, metamaterials, and fingerprints in many chemicals and biological tissues. Hou-Tong Chen CINT
Time-Resolved Photoluminescence Photoluminescence (PL) and its temporal dynamics constitute one of the most fundamental techniques for uncovering fundamental physical properties of nanomaterials and their coupling to the environment. Igal Brener CINT
Ultrafast Broadband Optical Spectroscopy Ultrafast spectroscopy provides important information about the excitation and relaxation dynamics occurring in complex nanomaterials. These capabilities enable coherent quantum control experiments, as well as experiments for dynamic materials characterization. Hou-Tong Chen
Prashant Padmanabhan
UV Micro Photoluminescence This system offers photoluminescence from 365 nm to 500 nm. Available excitation sources are pulsed 266 nm and CW 325 nm. The UV microscope objective available is a 50x Mitutoyo with numerical aperture of 0.4 and a working distance of 12 mm. Ting (Willie) Luk CINT
Variable Angle Spectral Ellipsometer (IR and UV-Visible) Two instruments are available: V-VASE and IR-VASE Ting (Willie) Luk CINT
Variable-Temperature Measurements of Nanostructure Transport Properties Use assembling techniques such as dielectrophoresis and nanomanipulation to position individual nanowires or tubes on Transport Discovery Platforms, which permit temperature-dependent measurements of electrical conductivity, thermal conductivity, and Seebeck coefficient.
For thin-film thermal property measurements, we built a time-domain thermoreflectance pump-probe system capable of measuring thermal transport in thin films ~10 nm thick, from room temperature to 10 K.
Tom Harris CINT
Computational Modeling of Nonlinear Optical Responses First-principles simulations of frequency-dependent optical polarizabilities such as two-photon absorption, second and third harmonic generations. Organic and organo-metallic chromophores. Nonlinear response functions in time-dependent density functional theory (TDDFT). Sergei Tretiak CINT
Computational Models for Complex Fluids, Polymer Melts, and Networks, and Nanoparticle Self-Assembly Molecular dynamics. Shear and Elongational Flow. Monte Carlo simulations. Gary Grest CINT
FDTD and MODE Simulations We model E&M field propagation using Finite Difference Time Domain commercial codes and modes of optical cavities, waveguides, etc., using separate software for mode calculations. The software packages run in a cluster of high-end workstations. Igal Brener CINT
First-Principles Quantum Many-Body Theory to Strongly Correlated Electronic Systems First-principles simulations of electronic, magnetic, optical properties in complex metal oxides. Dynamical mean-field theory in combination with density functional theory in local density approximation for bulk d-electron and f-electron materials. Jian-Xin Zhu CINT
Large-Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) A parallel molecular dynamics code for classical atomistic and coarse grained level simulations LAMMPS is a classical molecular dynamics code with a focus on materials modeling. Mark Stevens
Amalie Frischknecht
Gary Grest
Machine Learning for Chemical Properties and Materials Active Learning protocol for automatic generation of training dataset in the regions of large uncertainties. Training datasets (ANI, ANI-1x, ANI-1cc, etc.). PyTorch Semiempirical Quantum Mechanics (PySeQM) for training reduced quantum-mechanical models. Sergei Tretiak CINT
Local Electronic Structure and Bulk Properties in Inhomogeneous Superconductors (Including the presence of magnetic field) Local electron density of states around local impurities/defects, as well as vortex cores in the mixed state of superconductors, providing a theoretical underpinning for scanning tunneling microscopy. Providing the description of bulk properties like superfluid density, nuclear relaxation rate (NMR). Jian-Xin Zhu CINT
MEsoscale Multi-physics PHase fIeld Simulator (MEMPHIS) A user-friendly, multi-physics, phase-field simulation tool for both modelers and experimentalists alike to study the dynamic evolution of microstructures and their associated properties Rémi Dingreville CINT
Nanomechanics Virtual Laboratory The nanomechanics virtual laboratory provides experimentalists and modelers a platform from which to simulate experimental microscopy and diffraction based on molecular dynamic simulations of nanostructured materials. Rémi Dingreville CINT
Numerical Simulations and Modeling of Quantum Criticality and Local Electronic Structure in Strongly Correlated Electronic Systems Perform the modeling study of quantum phase transition and criticality in f-electron heavy-fermion systems, and the local electronic electronic structure around Kondo impurities and Kondo holes Jian-Xin Zhu CINT
Photoinduced, Non-Adiabatic Excited State Molecular Dynamics in Organic Chromophores Comprehensive suite of on-the-fly, non-adiabatic excited state molecular dynamics capabilities including Surface Hopping or ab initio multiple cloning with multiconfigurational Ehrenfest algorithm, solvent effects, analytic gradients and non-adiabatic couplings and many more. Sergei Tretiak CINT
Simulations using Atomistic or Coarse-Grained Models for Studying Nanoparticles, Biomolecules, and Polymers Using simulations, we can determine both structure and interactions on the nanoscale, which is typically not measureable experimentally. Simulation data provides unique insights into the molecular mechanisms of nanoscale phenomena. Mark Stevens CINT
Electronic and Optical Properties of Low-dimensional Nanostructures First principles simulations of carbon nanotubes, semiconductor quantum dots, and hybrid perovskites. Band structure, electronic excitations, and interactions with light. Electron-phonon coupling and ab initio molecular dynamics. Commercial, open source, and home-made codes. Sergei Tretiak CINT
Theory and Simulation of Complex Fluids including Polymers, Polymer Nanocomposites, and Inhomogeneous Charged Fluids Simulations give insight into structure and dynamics that can be difficult to measure experimentally. Additionally, molecular simulations can often be compared directly to scattering measurements and thus provide additional insight into nanoscale phenomena. We have particular interest and expertise in charged polymers and polymer nanocomposites. Amalie Frischknecht CINT
Theory of Electrical and Thermal Transport through Unconventional Junctions out of Equilibrium Perform calculations of the electrical and thermal conductance across quantum material junctions and weak links Jian-Xin Zhu CINT
Theory of Quantum Dynamics and Ultrafast Optical Probes of Correlated Systems Perform theoretical simulations of quasiparticle and order parameter dynamics of strongly correlated quantum systems coupled to ultrafast laser pulse field, including simulations of time-resolved optical conductivity, time-resolved angle-resolved photoemission spectroscopy, and high-harmonic generation. Jianxin Zhu CINT
TRAMONTO A parallel, classical density functional theory code for inhomogeneous atomic and polymeric fluids Amalie Frischknecht CINT
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