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Project Information

CAREER: CDS&E: NONLOCAL AND PERIODIC DENSITY EMBEDDING

Agency:
NSF

National Science Foundation

Project Number:
1553993
Contact PI / Project Leader:
PAVANELLO, MICHELE
Awardee Organization:
RUTGERS THE STATE UNIV OF NJ NEWARK

Description

Abstract Text:
Michele Pavanello of Rutgers University, Newark is supported by an award from the Chemical Theory, Models and Computational Methods program to develop a novel computational chemistry methods and software. The goal of modern theoretical chemistry is to be able to predict properties of materials and molecular reactivity ahead of costly experiments. This has led to a reformulation of quantum mechanics called Density Functional Theory or DFT. Although current implementations of DFT find much broader applicability than any other quantum chemistry method, their application to realistically sized model systems is still problematic. This project tackles these problems head-on and explores an alternative to DFT called subsystem DFT. Subsystem DFT is a reformulation of DFT potentially capable of approaching much larger system sizes with no appreciable loss of accuracy of the simulations. There are three main goals of this project: 1) develop new subsystem DFT computer software, 2) apply the software to fundamental systems such as water, photovoltaic cells, and catalysis systems, 3) train students from underrepresented backgrounds in the fields of theoretical chemistry and computer coding. The impacts are to advance the accuracy and efficiency of theoretical chemistry methods and to use the new methods to better understand fundamental real-world systems while training the future workforce. The project centers on partitioning the electron density into subsystem contributions leading to a subsystem formulation of DFT. This results in a new computational framework based on a plane waves basis set capable of modeling semiconductors, conductors and bulk systems. Additional project activities include developing functionals of the kinetic energy and the exchange-correlation energy aimed at making subsystem DFT predictive and quantitative beyond semilocal and hybrid Kohn-Sham DFT. Specifically, the scientific impacts are computational / algorithmic advances with the goal of outputting a massively parallel code capable of exploiting the locality of electronic structures with an unprecedented efficiency and for a wide class of model systems.
Project Terms:
Award; base; Biological Models; career; Catalysis; Cells; Chemicals; Chemistry; Code; Computational algorithm; computational chemistry; computer code; computer framework; Computer software; Computing Methodologies; cost; density; electron density; electronic structure; Formulation; Future; Goals; Head; Hybrids; Kinetics; Methods; Modeling; Modernization; Molecular; Names; novel; Output; Periodicity; programs; Property; quantum chemistry; Quantum Mechanics; research study; Semiconductors; simulation; student training; System; theories; Training; Underrepresented Students; Universities; Water

Details

Contact PI / Project Leader Information:
Name:  PAVANELLO, MICHELE
Other PI Information:
Not Applicable
Awardee Organization:
Name:  RUTGERS THE STATE UNIV OF NJ NEWARK
City:  NEWARK    
Country:  UNITED STATES
Congressional District:
State Code:  NJ
District:  10
Other Information:
Fiscal Year: 2017
Award Notice Date: 29-Nov-2016
DUNS Number: 130029205
Project Start Date: 01-Dec-2016
Budget Start Date:
CFDA Code: 47.049
Project End Date: 30-Nov-2021
Budget End Date:
Agency: ?

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National Science Foundation
Project Funding Information for 2017:
Year Agency

Agency: The entity responsible for the administering of a research grant, project, or contract. This may represent a federal department, agency, or sub-agency (institute or center). Details on agencies in Federal RePORTER can be found in the FAQ page.

FY Total Cost
2017 NSF

National Science Foundation

$353,734

Results

i

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