'Density functional theory' diaporamas de présentation

Single Particle and Collective Modes in Nuclei

Single Particle and Collective Modes in Nuclei. Lecture Series R. F. Casten WNSL, Yale Sept., 2008. TINSTAASQ. You disagree?. So, an example of a really really stupid question that leads to a useful discussion: Are nuclei blue?. nucleus. Sizes and forces.

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CHEM 938: Density Functional Theory

CHEM 938: Density Functional Theory. Basics of DFT. January 21, 2010. Density Functional Theory. density functional theory treats the electron density quantum mechanically. currently density functional theory (DFT) calculations are the most common type of quantum chemical calculation.

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Get a diamond anvil cell

experimental methods. computational methods. Get an ab initio software package. Get a diamond anvil cell. Get time on a supercomputer. Get beamtime on a synchrotron. Input your structure. Choose pseudos, XCs. Load your cell. Put medium. Go to synchrotron. Go to supercomputer.

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Stability of hole doped BNs based on first principles calculation

Stability of hole doped BNs based on first principles calculation. Yoshida Lab. Sho Nishida. Contents. Introduction Polymorphism of Carbon Background Purpose of my research Calculation Framework Method of calculation variables Optimization Results Future work Summary.

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Theory and computation of electronic excitations in condensed matter systems, and the ETSF project

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Graphene Membrane for Gas Separation

Group 3: Krista Melish , Phillip Keller, James Kancewick , Micheal Jones. Graphene Membrane for Gas Separation. Gas Separation in Industry. Hydrogen separation From Nitrogen in ammonia plants From hydrocarbons in petrochemical applications CO 2 and water removal from natural gas

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Highly inhomogeneous 4 He systems from Density Functional calculations

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First Principles Studies of Defects in HfO 2 and at Si:HfO 2 Heterojunctions

Ph.D. Dissertation Proposal. First Principles Studies of Defects in HfO 2 and at Si:HfO 2 Heterojunctions. Chunguang Tang ( ? ?? ) (Bachelor Eng.: Univ. Sci. Tech. Beijing) (Master. Sci.: NUS) Chemical, Materials & Biomolecular Engineering Institute of Materials Science

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Structure of Exotic Nuclei Witold Nazarewicz (UT/ORNL) NSCL User Workshop 2005

The ultimate goal of the physics of nuclei is to develop a unified, predictive theory of nucleonic matter. Structure of Exotic Nuclei Witold Nazarewicz (UT/ORNL) NSCL User Workshop 2005. Introduction Roadmap Why Exotic Nuclei? Examples Summary. http://www.orau.org/ria/RIATG/.

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Covariant Density Functional Theory for Nuclei, Hypernulcei, and Neutron Stars

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Eric Sundberg and Lijuan Li California State University, Long Beach

Structural Characterization and Electronic Properties of a Cyclic Non-heme-iron-dinitrosyl Complex: [Fe(NO) 2 Imidazole] 4. Eric Sundberg and Lijuan Li California State University, Long Beach. Nitric Oxide Chemistry. 30 Years ago: A major contributor to smog

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Calculation of superconducting critical temperature of hole-doped CuAlO 2 and CuAlS 2

Calculation of superconducting critical temperature of hole-doped CuAlO 2 and CuAlS 2. Yoshida lab Hiroki Uede. 10/02 M1 colloquium. Index. Introduction - Electron-phonon superconductivity - - Allen-Dynes formula - P revious work - Delafossite structure CuAlO 2 - M y work

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Computational Chemistry, WebMO, and Energy Calculations

Computational Chemistry, WebMO, and Energy Calculations. Lecture CompChem 1 Chemistry 347 Hope College. Chemistry 347: Chemical Modeling Lab. Overall Goal: Use mathematical and computer models to understand and predict chemical structure, properties, and reactivity Methods:

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DFT Applications, Work Plan Summary Witold Nazarewicz (Tennessee) UNEDF Annual Meeting, June 2010

DFT Applications, Work Plan Summary Witold Nazarewicz (Tennessee) UNEDF Annual Meeting, June 2010. Technology to calculate observables Global properties Spectroscopy DFT Solvers Functional form Functional optimization Estimation of theoretical errors. Year-4 Accomplishments.

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Multiply Charged Ions

Multiply Charged Ions. Quantum Chemical Computations Trento, May 2002 Lecture 3. Multi-Reference Methods. Unrestricted Hartree-Fock. Multi-Configuration Self-Consistent Field (MCSCF). Bond Dissociation Multi-configuration nature E.g. O 3 TiF 3+ ( 1 ? + ). MR-CI(SD).

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Computational Study of the Reduction of Carbon Dioxide by Iron Modified TiO 2

Computational Study of the Reduction of Carbon Dioxide by Iron Modified TiO 2. By: Meghan Moloney Mentor: Dr. Jean M. Andino. Space Grant Symposium April 21, 2012. Problem. The Greenhouse Effect. Background. TiO 2 as a photocatalyst TiO 2 has a band gap of about 3.2 eV

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Statistical Mechanics and Multi-Scale Simulation Methods ChBE 591-009

Statistical Mechanics and Multi-Scale Simulation Methods ChBE 591-009. Prof. C. Heath Turner Lecture 06. Some materials adapted from Prof. Keith E. Gubbins: http://gubbins.ncsu.edu Some materials adapted from Prof. David Kofke: http://www.cbe.buffalo.edu/kofke.htm.

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RNA world accelerated by dissolved iron (II)?

RNA world accelerated by dissolved iron (II)?. Group A22: Joseph Bryant, Yoon Jung Choi, Hsiang Hsu, Anthony Tsou, Emily Moyer. Introduction. Life originated with RNA-based genetic and metabolic systems (RNA world) RNA replaced by proteins after creation of oxygen

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Density functional theory investigation of ruthenium polypyridyl complexes incorporating 1,2,4-triazole

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Inter-Nucleon NN, NNN Interactions AV18, EFT, V low-k

Universal Nuclear Energy Density Functional. Inter-Nucleon NN, NNN Interactions AV18, EFT, V low-k. Theory of Light Nuclei Verification: NCSM=GFMC=CC Validation: Nuclei with A ? 6. Density functional Theory Improved functionals Remove computationally-imposed constraints

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