A5000401889- Advanced Chemical Physics Studies
- Spectroscopy and Quantum Chemical Studies
- Molecular Junctions and Nanostructures
- Various Chemistry Research Topics
- Advanced Electron Microscopy Techniques and Applications
- Advanced X-ray Imaging Techniques
- Scientific Computing and Data Management
- Machine Learning in Materials Science
- Copper-based nanomaterials and applications
- Inorganic Fluorides and Related Compounds
- Medical Image Segmentation Techniques
- Chemical Thermodynamics and Molecular Structure
- Catalytic Processes in Materials Science
- Photochemistry and Electron Transfer Studies
- Electron and X-Ray Spectroscopy Techniques
- Advanced Physical and Chemical Molecular Interactions
- ZnO doping and properties
- Molecular spectroscopy and chirality
- Computer Graphics and Visualization Techniques
- Inorganic and Organometallic Chemistry
- Artificial Intelligence in Healthcare and Education
- Ammonia Synthesis and Nitrogen Reduction
- Advanced NMR Techniques and Applications
- Electrostatic Discharge in Electronics
- Advanced Condensed Matter Physics
Kitware (United States)
2020-2024
Rutgers, The State University of New Jersey
2014-2021
Newark Hospital
2019
Rutgers Sexual and Reproductive Health and Rights
2019
Institute of Molecular Science and Technologies
2014-2016
Leiden University
2014
Subsystem density-functional theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in field related to computation systems, their excited states, evaluation many-body interactions between subsystems. As subsystem DFT principle exact theory, any advance can have a dual role. One possible applicability resulting method practical calculations. The other possibility...
Since the seminal studies of Thomas and Fermi, researchers in Density-Functional Theory (DFT) community are searching for accurate electron density functionals. Arguably, toughest functional to approximate is noninteracting kinetic energy, Ts[ρ], subject this work. The typical paradigm first energy then take its derivative, δTs[ρ]δρ(r), yielding a potential that can be used orbital-free DFT or subsystem simulations. Here, challenged by constructing from second-functional derivative via...
The demand for high-throughput electron tomography is rapidly increasing in biological and material sciences. However, this 3D imaging technique computationally bottlenecked by alignment reconstruction which runs from hours to days. We demonstrate real-time with dynamic tomographic visualization enable rapid interpretation of specimen structure immediately as data collected on an microscope. Using geometrically complex chiral nanoparticles, we show volumetric can begin less than 10 minutes a...
Abstract In silico materials design is hampered by the computational complexity of Kohn–Sham DFT, which scales cubically with system size. Owing to development new‐generation kinetic energy density functionals (KEDFs), orbital‐free DFT (OFDFT) can now be successfully applied a large class semiconductors and such finite systems as quantum dots metal clusters. this work, we present DFTpy, an open‐source software implementing OFDFT written entirely in Python 3 outsourcing computationally...
Abstract In this work, we present the main features and algorithmic details of a novel implementation frozen density embedding (FDE) formulation subsystem functional theory (DFT) that is specifically designed to enable ab initio molecular dynamics (AIMD) simulations large‐scale condensed‐phase systems containing 1000s atoms. This code (available at http://eqe.rutgers.edu ) has been given moniker embedded Quantum ESPRESSO (eQE) as it generalization open‐source (QE) suite programs. The...
By partitioning the electron density into subsystem contributions, Frozen Density Embedding (FDE) formulation of Functional Theory (DFT) has recently emerged as a powerful tool for reducing computational scaling Kohn–Sham DFT. To date, however, FDE been employed to molecular systems only. Periodic systems, such metals, semiconductors, and other crystalline solids have outside applicability FDE, mostly because lack periodic implementation. fill this gap, in work we aim at extending treat...
Obtaining quantitative agreement between theory and experiment for dissociative adsorption of hydrogen on associative desorption from Cu(111) remains challenging. Particularly troubling is the fact that gives values high energy limit to probability as much two times larger than experiment. In present work we approach this discrepancy in three ways. First, carry out a new analysis raw experimental data D2 associatively desorbing Cu(111). We also perform ab initio molecular dynamics (AIMD)...
In this work we achieve three milestones: (1) present a subsystem DFT method capable of running ab-initio molecular dynamics simulations accurately and efficiently. (2) order to rid the inter-molecular self-interaction error, exploit ability semilocal frozen density embedding formulation represent total electron as sum localized densities that are constrained integrate preset, constant number electrons; success relies on fact employed nonadditive kinetic energy functionals effectively cancel...
In order to approximately satisfy the Bloch theorem, simulations of complex materials involving periodic systems are made n(k) times more by need sample first Brillouin zone at points. By combining ideas from Kohn-Sham density-functional theory (DFT) and orbital-free DFT, for which no sampling is needed due absence waves, subsystem DFT offers an interesting middle ground capable sizable theoretical speedups against DFT. splitting supersystem into interacting subsystems, mapping their quantum...
The optical spectrum of liquid water is analyzed by subsystem time-dependent density functional theory. We provide simple explanations for several important (and so far elusive) features. Due to the disordered environment surrounding each molecule, joint states much broader than that vapor, thus explaining red-shifted Urbach tail compared gas phase. Confinement effects provided first solvation shell are responsible blue shift absorption peak vapor. In addition, we also characterize many-body...
Tuning the electronic properties of oxide surfaces is pivotal importance, because they find applicability in a variety industrial processes, including catalysis. Currently, protocols for synthesizing are limited to only partial control oxide's properties. This ceramic processes result complex morphologies and priori unpredictable behavior products. While bulk doping alumina has been demonstrated enhance their catalytic applications (i.e. hydrodesulphurization (HDS)), fundamental...
Abstract Quantum chemistry must evolve if it wants to fully leverage the benefits of internet age, where worldwide web offers a vast tapestry tools that enable users communicate and interact with complex data at speed convenience button press. The Open Chemistry project has developed an open‐source framework end‐to‐end solution for producing, sharing, visualizing quantum chemical interactively on using array modern approaches. These build some best community projects such as Jupyter...
Indium oxide (IO) and indium tin (ITO) are important metal materials with a wide array of applications. Particularly, ITO is employed as transparent conductive electrode in photovoltaic systems. While bulk oxides typically well characterized, their surfaces, especially real-life applications, can be hydroxylated intrinsically disordered to level that structure–function prediction becomes daunting task. We tackle this problem by carrying out simulations based on Density Functional Theory....
Quantum chemistry must evolve if it wants to fully leverage the benefits of internet age, where world wide web offers a vast tapestry tools that enable users communicate and interact with complex data at speed convenience button press. The Open Chemistry project has developed an open source framework end-to-end solution for producing, sharing, visualizing quantum chemical interactively on using array modern approaches. These build some best community projects such as Jupyter interactive...
Recent progress in computer vision has been fueled by advances artificial intelligence (AI) using techniques such as deep learning. However, models are often sensitive to distribution shifts, those naturally occurring real operational data, which can degrade performance and cause unforeseen failure modes. As such, it is critical perform comprehensive test evaluation of these across a wide range natural effects order assure their downstream use deployment. difficult, impractical or simply...
Abstract The demand for high-throughput electron tomography is rapidly increasing in biological and material sciences. However, this 3D imaging technique computationally bottlenecked by alignment reconstruction which runs from hours to days. We demonstrate real-time with dynamic tomographic visualization enable rapid interpretation of specimen structure immediately as data collected on an microscope. show volumetric can begin less than 10 minutes a high-quality tomogram available within 30...