This document summarizes research into using density functional theory to discover new low-dimensional and topologically non-trivial materials. Key aspects include screening over 600 2D materials and 30,000 3D bulk materials to identify promising candidates, calculating exfoliation energies to confirm stability of low-dimensional forms, and using a spillage criterion to identify over 1,800 potential topological materials by comparing wavefunctions with and without spin-orbit coupling. Ongoing work focuses on characterizing elemental contributions to topological materials and identifying other classes of topological phases like Weyl and Dirac semimetals.
Computational Database for 3D and 2D materials to accelerate discoveryKAMAL CHOUDHARY
The Density functional theory section of JARVIS (JARVIS-DFT) consists of thousands of VASP based calculations for 3D-bulk, single layer (2D), nanowire (1D) and molecular (0D) systems. Most of the calculations are carried out with optB88vDW functional. JARVIS-DFT includes materials data such as: energetics, diffraction pattern, radial distribution function, band-structure, density of states, carrier effective mass, temperature and carrier concentration dependent thermoelectric properties, elastic constants and gamma-point phonons.
Database of Topological Materials and Spin-orbit SpillageKAMAL CHOUDHARY
We present the results of a high-throughput, first principles search for topological materials based on identifying materials with band inversion induced by spin-orbit coupling. Out of the currently available 30000 materials in our database, we investigate more than 4507 non-magnetic materials having heavy atoms and low bandgaps. We compute the spillage between the spin-orbit and non-spin-orbit wave functions, resulting in more than 1699 high-spillage candidate materials. We demonstrate that in addition to Z2 topological insulators, this screening method successfully identifies many semimetals and topological crystalline insulators. Our approach is applicable to the investigation of disordered or distorted materials, because it is not based on symmetry considerations, and it can be extended to magnetic materials. After our first screening step, we use Wannier-interpolation to calculate the topological invariants and to search for band crossings in our candidate materials. We discuss some individual example materials, as well as trends throughout our dataset, that is available at JARVIS-DFT website: http://jarvis.nist.gov
Computational Discovery of Two-Dimensional Materials, Evaluation of Force-Fie...KAMAL CHOUDHARY
JARVIS (Joint Automated Repository for Various Integrated Simulations) is a repository designed to automate materials discovery using classical force-field, density functional theory, machine learning calculations and experiments.
The Force-field section of JARVIS (JARVIS-FF) consists of thousands of automated LAMMPS based force-field calculations on DFT geometries. Some of the properties included in JARVIS-FF are energetics, elastic constants, surface energies, defect formations energies and phonon frequencies of materials.
The Density functional theory section of JARVIS (JARVIS-DFT) consists of thousands of VASP based calculations for 3D-bulk, single layer (2D), nanowire (1D) and molecular (0D) systems. Most of the calculations are carried out with optB88vDW functional. JARVIS-DFT includes materials data such as: energetics, diffraction pattern, radial distribution function, band-structure, density of states, carrier effective mass, temperature and carrier concentration dependent thermoelectric properties, elastic constants and gamma-point phonons.
The Machine-learning section of JARVIS (JARVIS-ML) consists of machine learning prediction tools, trained on JARVIS-DFT data. Some of the ML-predictions focus on energetics, heat of formation, GGA/METAGGA bandgaps, bulk and shear modulus. The ML webpage is visible to NIST employees only right now, but will be available publicly soon.
Computational Database for 3D and 2D materials to accelerate discoveryKAMAL CHOUDHARY
The Density functional theory section of JARVIS (JARVIS-DFT) consists of thousands of VASP based calculations for 3D-bulk, single layer (2D), nanowire (1D) and molecular (0D) systems. Most of the calculations are carried out with optB88vDW functional. JARVIS-DFT includes materials data such as: energetics, diffraction pattern, radial distribution function, band-structure, density of states, carrier effective mass, temperature and carrier concentration dependent thermoelectric properties, elastic constants and gamma-point phonons.
Database of Topological Materials and Spin-orbit SpillageKAMAL CHOUDHARY
We present the results of a high-throughput, first principles search for topological materials based on identifying materials with band inversion induced by spin-orbit coupling. Out of the currently available 30000 materials in our database, we investigate more than 4507 non-magnetic materials having heavy atoms and low bandgaps. We compute the spillage between the spin-orbit and non-spin-orbit wave functions, resulting in more than 1699 high-spillage candidate materials. We demonstrate that in addition to Z2 topological insulators, this screening method successfully identifies many semimetals and topological crystalline insulators. Our approach is applicable to the investigation of disordered or distorted materials, because it is not based on symmetry considerations, and it can be extended to magnetic materials. After our first screening step, we use Wannier-interpolation to calculate the topological invariants and to search for band crossings in our candidate materials. We discuss some individual example materials, as well as trends throughout our dataset, that is available at JARVIS-DFT website: http://jarvis.nist.gov
Computational Discovery of Two-Dimensional Materials, Evaluation of Force-Fie...KAMAL CHOUDHARY
JARVIS (Joint Automated Repository for Various Integrated Simulations) is a repository designed to automate materials discovery using classical force-field, density functional theory, machine learning calculations and experiments.
The Force-field section of JARVIS (JARVIS-FF) consists of thousands of automated LAMMPS based force-field calculations on DFT geometries. Some of the properties included in JARVIS-FF are energetics, elastic constants, surface energies, defect formations energies and phonon frequencies of materials.
The Density functional theory section of JARVIS (JARVIS-DFT) consists of thousands of VASP based calculations for 3D-bulk, single layer (2D), nanowire (1D) and molecular (0D) systems. Most of the calculations are carried out with optB88vDW functional. JARVIS-DFT includes materials data such as: energetics, diffraction pattern, radial distribution function, band-structure, density of states, carrier effective mass, temperature and carrier concentration dependent thermoelectric properties, elastic constants and gamma-point phonons.
The Machine-learning section of JARVIS (JARVIS-ML) consists of machine learning prediction tools, trained on JARVIS-DFT data. Some of the ML-predictions focus on energetics, heat of formation, GGA/METAGGA bandgaps, bulk and shear modulus. The ML webpage is visible to NIST employees only right now, but will be available publicly soon.
Machine Learning in Materials Science and Chemistry, USPTO, Nathan C. FreyNathan Frey, PhD
Machine learning and artificial intelligence have transformed our online experience, and for an increasing number of individuals, these fields are fundamentally changing the way we work. In this talk, I will discuss how machine learning is used in the physical sciences, particularly materials science and chemistry, and what transformative impacts we have seen or might expect to see in the future. This discussion will focus on the unique challenges (and opportunities) faced by materials and chemistry researchers applying machine learning in their work. I will present a brief introduction to machine learning for physical scientists and give examples related to synthesis, property prediction and engineering, and artificial intelligence that “reads” research articles. These examples will introduce some of the most prevalent and useful open-source software tools that drive modern machine learning applications. Two significant themes will be emphasized throughout: the careful evaluation of machine learning results and the central importance of data quality and quantity. Finally, I will provide some mundane, “human learned” speculation about the future of machine learning in physical science and recommended resources for further study.
Machine Learning in Materials Science and Chemistry, USPTO, Nathan C. FreyNathan Frey, PhD
Machine learning and artificial intelligence have transformed our online experience, and for an increasing number of individuals, these fields are fundamentally changing the way we work. In this talk, I will discuss how machine learning is used in the physical sciences, particularly materials science and chemistry, and what transformative impacts we have seen or might expect to see in the future. This discussion will focus on the unique challenges (and opportunities) faced by materials and chemistry researchers applying machine learning in their work. I will present a brief introduction to machine learning for physical scientists and give examples related to synthesis, property prediction and engineering, and artificial intelligence that “reads” research articles. These examples will introduce some of the most prevalent and useful open-source software tools that drive modern machine learning applications. Two significant themes will be emphasized throughout: the careful evaluation of machine learning results and the central importance of data quality and quantity. Finally, I will provide some mundane, “human learned” speculation about the future of machine learning in physical science and recommended resources for further study.
Enabling Real Time Analysis & Decision Making - A Paradigm Shift for Experime...PyData
By Kerstin Kleese van Dam
PyData New York City 2017
New instrument technologies are enabling a new generation of in-situ and in-operando experiments, with extremely fine spatial and temporal resolution, that allows researchers to observe as physics, chemistry and biology are happening. These new methodologies go hand in hand with an exponential growth in data volumes and rates - petabyte scale data collections and terabyte/sec. At the same time scientists are pushing for a paradigm shift. As they can now observe processes in intricate details, they want to analyze, interpret and control those processes. Given the multitude of voluminous, heterogenous data streams involved in every single experiment, novel real time, data driven analysis and decision support approaches are needed to realize their vision. This talk will discuss state of the art streaming analysis for experimental facilities, its challenges and early successes. It will present where commercial technologies can be leveraged and how many of the novel approaches differ from commonly available solutions.
APS talk on work with the Materials Project at Berkeley Lab to develop high-throughput workflows and machine learning models for discovering magnetic topological materials.
Session F59: Computational approaches to magnetic topological materials discovery
Cosmetic shop management system project report.pdfKamal Acharya
Buying new cosmetic products is difficult. It can even be scary for those who have sensitive skin and are prone to skin trouble. The information needed to alleviate this problem is on the back of each product, but it's thought to interpret those ingredient lists unless you have a background in chemistry.
Instead of buying and hoping for the best, we can use data science to help us predict which products may be good fits for us. It includes various function programs to do the above mentioned tasks.
Data file handling has been effectively used in the program.
The automated cosmetic shop management system should deal with the automation of general workflow and administration process of the shop. The main processes of the system focus on customer's request where the system is able to search the most appropriate products and deliver it to the customers. It should help the employees to quickly identify the list of cosmetic product that have reached the minimum quantity and also keep a track of expired date for each cosmetic product. It should help the employees to find the rack number in which the product is placed.It is also Faster and more efficient way.
Final project report on grocery store management system..pdfKamal Acharya
In today’s fast-changing business environment, it’s extremely important to be able to respond to client needs in the most effective and timely manner. If your customers wish to see your business online and have instant access to your products or services.
Online Grocery Store is an e-commerce website, which retails various grocery products. This project allows viewing various products available enables registered users to purchase desired products instantly using Paytm, UPI payment processor (Instant Pay) and also can place order by using Cash on Delivery (Pay Later) option. This project provides an easy access to Administrators and Managers to view orders placed using Pay Later and Instant Pay options.
In order to develop an e-commerce website, a number of Technologies must be studied and understood. These include multi-tiered architecture, server and client-side scripting techniques, implementation technologies, programming language (such as PHP, HTML, CSS, JavaScript) and MySQL relational databases. This is a project with the objective to develop a basic website where a consumer is provided with a shopping cart website and also to know about the technologies used to develop such a website.
This document will discuss each of the underlying technologies to create and implement an e- commerce website.
Welcome to WIPAC Monthly the magazine brought to you by the LinkedIn Group Water Industry Process Automation & Control.
In this month's edition, along with this month's industry news to celebrate the 13 years since the group was created we have articles including
A case study of the used of Advanced Process Control at the Wastewater Treatment works at Lleida in Spain
A look back on an article on smart wastewater networks in order to see how the industry has measured up in the interim around the adoption of Digital Transformation in the Water Industry.
Explore the innovative world of trenchless pipe repair with our comprehensive guide, "The Benefits and Techniques of Trenchless Pipe Repair." This document delves into the modern methods of repairing underground pipes without the need for extensive excavation, highlighting the numerous advantages and the latest techniques used in the industry.
Learn about the cost savings, reduced environmental impact, and minimal disruption associated with trenchless technology. Discover detailed explanations of popular techniques such as pipe bursting, cured-in-place pipe (CIPP) lining, and directional drilling. Understand how these methods can be applied to various types of infrastructure, from residential plumbing to large-scale municipal systems.
Ideal for homeowners, contractors, engineers, and anyone interested in modern plumbing solutions, this guide provides valuable insights into why trenchless pipe repair is becoming the preferred choice for pipe rehabilitation. Stay informed about the latest advancements and best practices in the field.
Saudi Arabia stands as a titan in the global energy landscape, renowned for its abundant oil and gas resources. It's the largest exporter of petroleum and holds some of the world's most significant reserves. Let's delve into the top 10 oil and gas projects shaping Saudi Arabia's energy future in 2024.
Immunizing Image Classifiers Against Localized Adversary Attacksgerogepatton
This paper addresses the vulnerability of deep learning models, particularly convolutional neural networks
(CNN)s, to adversarial attacks and presents a proactive training technique designed to counter them. We
introduce a novel volumization algorithm, which transforms 2D images into 3D volumetric representations.
When combined with 3D convolution and deep curriculum learning optimization (CLO), itsignificantly improves
the immunity of models against localized universal attacks by up to 40%. We evaluate our proposed approach
using contemporary CNN architectures and the modified Canadian Institute for Advanced Research (CIFAR-10
and CIFAR-100) and ImageNet Large Scale Visual Recognition Challenge (ILSVRC12) datasets, showcasing
accuracy improvements over previous techniques. The results indicate that the combination of the volumetric
input and curriculum learning holds significant promise for mitigating adversarial attacks without necessitating
adversary training.
Water scarcity is the lack of fresh water resources to meet the standard water demand. There are two type of water scarcity. One is physical. The other is economic water scarcity.
Planning Of Procurement o different goods and services
High-throughput discovery of low-dimensional and topologically non-trivial materials
1. High-throughput discovery of low-dimensional and topologically non-trivial
materials
Publications
▪ “High-throughput Identification and Characterization of Two-dimensional
Materials using Density functional theory,” Scientific Reports 7, 5179 (2017).
▪ “Computational screening of high-performance optoelectronic materials
using OptB88vdW and TBmBJ formalisms “, accepted Scientific Data (2018).
▪ “Elastic properties of bulk and low-dimensional materials using van der
Waals density functional”, Physical Review B 98 (1), 014107 (2018).
▪ “High-throughput discovery of topological materials using spin-orbit
spillage”, https://arxiv.org/abs/1810.10640
MML/MSED
Motivation
• Accelerated discovery of technologically interesting
materials using density functional theory, especially
2D and Topologically non-trivial materials
• Final computational confirmation with exfoliation
energy calculations: difference in energy per atom
of bulk and monolayer systems (Ef<200 meV/atom)
• 637 exfoliation energies data, 89% success
• Easy web-page integration and screening
• 2D-monolayer topological materials search
• Extending spillage criteria to magnetic materials
• Identifying Chern-insulators
Dimensionality of materials
• vdW bonding in zero, one, two, and three dimensions
imply 3D-bulk, 2D-bulk, 1D-bulk and 0D-bulk solids
• ~ 600 2D monolayer & 30000 3D bulk materials
• Lattice constant criteria and data-mining approaches
Low-dimensional topological
materials
Screening topologically non-trivial mats.
Exfoliation energy calculations
Screening low-dimensional materials
• Lattice constant approach (if error in lattice parameter
>5% in one, two, three crystallographic directions,
then the material is predicted to be 2D, 1D and 0D
• Using ICSD and materials-project data
• 1514 (2D), 1575 (1D) and 792 (0D) materials predicted
• Combining data-mining approaches
• Compare wavefunctions from SOC/NSOC calculations
• Spillage ( 𝜂)>0.5 for 1868 materials out of 4835
• Physical significance: band-inverted electrons
SOC properties of topological mats.
• Spillage related material property distributions
Wannier-calculations
• Verification of Spillage criteria using conventional
Wannier-calculations
• Spillage method is a much faster tool
• Identifying low-dimensional topological materials
• Most of the topological materials are 3D-bulk, but
~8 % low-dimensional
Ongoing work
bulk
bulk
L
L
f
N
E
N
E
E −=
1
1
𝜂 𝐤 = 𝑛 𝑜𝑐𝑐(𝐤) − Tr 𝑃 ෨𝑃
𝑃 𝐤 =
𝑛=1
)𝑛 𝑜𝑐𝑐(𝐤
ۧ|𝜓 𝑛𝐤 ൻ𝜓 𝑛𝐤|
Elemental contributions for
high-spillage materials
• Based on probability of finding an element in a
material, which has high-spillage
Topological insulator
PbS LiBiS2 KHgAs GaSb
K. Choudhary1, K. Garrity1, I. Kalish1, R. Beams1, G. Cheon2, E. Reed2, F. Tavazza1
1Materials Science and Engineering Division, National Institute of Standards and Technology, MD, USA
2Department of Materials Science and Engineering, Stanford University, Stanford, California, USA
Other classes of topological materials
Weyl semi-metal Dirac semi-metal Crystalline topological insulator
JARVIS-websites
• Homepage: https://jarvis.nist.gov
• DFT page:
https://www.ctcms.nist.gov/~knc6/JVASP.html
