Fundamentals Of Time Dependent Density Functional Theory

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Fundamentals of Time-Dependent Density Functional Theory

Miguel A.L. Marques,Neepa T. Maitra,Fernando M.S. Nogueira,E.K.U. Gross,Angel Rubio
Fundamentals of Time Dependent Density Functional Theory Book PDF

Author : Miguel A.L. Marques,Neepa T. Maitra,Fernando M.S. Nogueira,E.K.U. Gross,Angel Rubio
Publisher : Springer Science & Business Media
Page : 559 pages
File Size : 54,9 Mb
Release : 2012-01-21
Category : Science
ISBN : 9783642235184

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Fundamentals of Time-Dependent Density Functional Theory by Miguel A.L. Marques,Neepa T. Maitra,Fernando M.S. Nogueira,E.K.U. Gross,Angel Rubio Pdf

There have been many significant advances in time-dependent density functional theory over recent years, both in enlightening the fundamental theoretical basis of the theory, as well as in computational algorithms and applications. This book, as successor to the highly successful volume Time-Dependent Density Functional Theory (Lect. Notes Phys. 706, 2006) brings together for the first time all recent developments in a systematic and coherent way. First, a thorough pedagogical presentation of the fundamental theory is given, clarifying aspects of the original proofs and theorems, as well as presenting fresh developments that extend the theory into new realms—such as alternative proofs of the original Runge-Gross theorem, open quantum systems, and dispersion forces to name but a few. Next, all of the basic concepts are introduced sequentially and building in complexity, eventually reaching the level of open problems of interest. Contemporary applications of the theory are discussed, from real-time coupled-electron-ion dynamics, to excited-state dynamics and molecular transport. Last but not least, the authors introduce and review recent advances in computational implementation, including massively parallel architectures and graphical processing units. Special care has been taken in editing this volume as a multi-author textbook, following a coherent line of thought, and making all the relevant connections between chapters and concepts consistent throughout. As such it will prove to be the text of reference in this field, both for beginners as well as expert researchers and lecturers teaching advanced quantum mechanical methods to model complex physical systems, from molecules to nanostructures, from biocomplexes to surfaces, solids and liquids. From the reviews of LNP 706: “This is a well structured text, with a common set of notations and a single comprehensive and up-to-date list of references, rather than just a compilation of research articles. Because of its clear organization, the book can be used by novices (basic knowledge of ground-state DFT is assumed) and experienced users of TD-DFT, as well as developers in the field.” (Anna I. Krylov, Journal of the American Chemical Society, Vol. 129 (21), 2007) “This book is a treasure of knowledge and I highly recommend it. Although it is a compilation of chapters written by many different leading researchers involved in development and application of TDDFT, the contributors have taken great care to make sure the book is pedagogically sound and the chapters complement each other [...]. It is highly accessible to any graduate student of chemistry or physics with a solid grounding in many-particle quantum mechanics, wishing to understand both the fundamental theory as well as the exponentially growing number of applications. [...] In any case, no matter what your background is, it is a must-read and an excellent reference to have on your shelf.” Amazon.com, October 15, 2008, David Tempel (Cambridge, MA)

Fundamentals of Time-Dependent Density Functional Theory

Miguel A.L. Marques,Neepa T. Maitra,Fernando M.S. Nogueira,E.K.U. Gross,Angel Rubio
Fundamentals of Time Dependent Density Functional Theory Book PDF

Author : Miguel A.L. Marques,Neepa T. Maitra,Fernando M.S. Nogueira,E.K.U. Gross,Angel Rubio
Publisher : Springer Science & Business Media
Page : 573 pages
File Size : 52,5 Mb
Release : 2012-01-20
Category : Science
ISBN : 9783642235177

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Fundamentals of Time-Dependent Density Functional Theory by Miguel A.L. Marques,Neepa T. Maitra,Fernando M.S. Nogueira,E.K.U. Gross,Angel Rubio Pdf

There have been many significant advances in time-dependent density functional theory over recent years, both in enlightening the fundamental theoretical basis of the theory, as well as in computational algorithms and applications. This book, as successor to the highly successful volume Time-Dependent Density Functional Theory (Lect. Notes Phys. 706, 2006) brings together for the first time all recent developments in a systematic and coherent way. First, a thorough pedagogical presentation of the fundamental theory is given, clarifying aspects of the original proofs and theorems, as well as presenting fresh developments that extend the theory into new realms—such as alternative proofs of the original Runge-Gross theorem, open quantum systems, and dispersion forces to name but a few. Next, all of the basic concepts are introduced sequentially and building in complexity, eventually reaching the level of open problems of interest. Contemporary applications of the theory are discussed, from real-time coupled-electron-ion dynamics, to excited-state dynamics and molecular transport. Last but not least, the authors introduce and review recent advances in computational implementation, including massively parallel architectures and graphical processing units. Special care has been taken in editing this volume as a multi-author textbook, following a coherent line of thought, and making all the relevant connections between chapters and concepts consistent throughout. As such it will prove to be the text of reference in this field, both for beginners as well as expert researchers and lecturers teaching advanced quantum mechanical methods to model complex physical systems, from molecules to nanostructures, from biocomplexes to surfaces, solids and liquids. From the reviews of LNP 706: “This is a well structured text, with a common set of notations and a single comprehensive and up-to-date list of references, rather than just a compilation of research articles. Because of its clear organization, the book can be used by novices (basic knowledge of ground-state DFT is assumed) and experienced users of TD-DFT, as well as developers in the field.” (Anna I. Krylov, Journal of the American Chemical Society, Vol. 129 (21), 2007) “This book is a treasure of knowledge and I highly recommend it. Although it is a compilation of chapters written by many different leading researchers involved in development and application of TDDFT, the contributors have taken great care to make sure the book is pedagogically sound and the chapters complement each other [...]. It is highly accessible to any graduate student of chemistry or physics with a solid grounding in many-particle quantum mechanics, wishing to understand both the fundamental theory as well as the exponentially growing number of applications. [...] In any case, no matter what your background is, it is a must-read and an excellent reference to have on your shelf.” Amazon.com, October 15, 2008, David Tempel (Cambridge, MA)

Quantum Chemistry and Dynamics of Excited States

Leticia González,Roland Lindh
Quantum Chemistry and Dynamics of Excited States Book PDF

Author : Leticia González,Roland Lindh
Publisher : John Wiley & Sons
Page : 52 pages
File Size : 50,7 Mb
Release : 2021-02-01
Category : Science
ISBN : 9781119417750

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Quantum Chemistry and Dynamics of Excited States by Leticia González,Roland Lindh Pdf

An introduction to the rapidly evolving methodology of electronic excited states For academic researchers, postdocs, graduate and undergraduate students, Quantum Chemistry and Dynamics of Excited States: Methods and Applications reports the most updated and accurate theoretical techniques to treat electronic excited states. From methods to deal with stationary calculations through time-dependent simulations of molecular systems, this book serves as a guide for beginners in the field and knowledge seekers alike. Taking into account the most recent theory developments and representative applications, it also covers the often-overlooked gap between theoretical and computational chemistry. An excellent reference for both researchers and students, Excited States provides essential knowledge on quantum chemistry, an in-depth overview of the latest developments, and theoretical techniques around the properties and nonadiabatic dynamics of chemical systems. Readers will learn: ● Essential theoretical techniques to describe the properties and dynamics of chemical systems ● Electronic Structure methods for stationary calculations ● Methods for electronic excited states from both a quantum chemical and time-dependent point of view ● A breakdown of the most recent developments in the past 30 years For those searching for a better understanding of excited states as they relate to chemistry, biochemistry, industrial chemistry, and beyond, Quantum Chemistry and Dynamics of Excited States provides a solid education in the necessary foundations and important theories of excited states in photochemistry and ultrafast phenomena.

Time-Dependent Density-Functional Theory

Carsten Ullrich
Time Dependent Density Functional Theory Book PDF

Author : Carsten Ullrich
Publisher : Oxford University Press
Page : 541 pages
File Size : 49,9 Mb
Release : 2012
Category : Science
ISBN : 9780199563029

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Time-Dependent Density-Functional Theory by Carsten Ullrich Pdf

Time-dependent density-functional theory (TDDFT) is a quantum mechanical approach for the dynamical properties of electrons in matter. It's widely used in (bio)chemistry and physics to calculate molecular excitation energies and optical properties of materials. This is the first graduate-level text on the formal framework and applications of TDDFT.

Density Functional Theory

Eberhard Engel,Reiner M. Dreizler
Density Functional Theory Book PDF

Author : Eberhard Engel,Reiner M. Dreizler
Publisher : Springer Science & Business Media
Page : 543 pages
File Size : 41,8 Mb
Release : 2011-02-14
Category : Science
ISBN : 9783642140907

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Density Functional Theory by Eberhard Engel,Reiner M. Dreizler Pdf

Density Functional Theory (DFT) has firmly established itself as the workhorse for atomic-level simulations of condensed phases, pure or composite materials and quantum chemical systems. This work offers a rigorous and detailed introduction to the foundations of this theory, up to and including such advanced topics as orbital-dependent functionals as well as both time-dependent and relativistic DFT. Given the many ramifications of contemporary DFT, the text concentrates on the self-contained presentation of the basics of the most widely used DFT variants: this implies a thorough discussion of the corresponding existence theorems and effective single particle equations, as well as of key approximations utilized in implementations. The formal results are complemented by selected quantitative results, which primarily aim at illustrating the strengths and weaknesses of particular approaches or functionals. The structure and content of this book allow a tutorial and modular self-study approach: the reader will find that all concepts of many-body theory which are indispensable for the discussion of DFT - such as the single-particle Green's function or response functions - are introduced step by step, along with the actual DFT material. The same applies to basic notions of solid state theory, such as the Fermi surface of inhomogeneous, interacting systems. In fact, even the language of second quantization is introduced systematically in an Appendix for readers without formal training in many-body theory.

Time-Dependent Density Functional Theory

Miguel A.L. Marques,Carsten Ullrich,Fernando Nogueira,Angel Rubio,Kieron Burke,Eberhard K. U. Gross
Time Dependent Density Functional Theory Book PDF

Author : Miguel A.L. Marques,Carsten Ullrich,Fernando Nogueira,Angel Rubio,Kieron Burke,Eberhard K. U. Gross
Publisher : Springer
Page : 555 pages
File Size : 53,6 Mb
Release : 2009-09-02
Category : Science
ISBN : 354082569X

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Time-Dependent Density Functional Theory by Miguel A.L. Marques,Carsten Ullrich,Fernando Nogueira,Angel Rubio,Kieron Burke,Eberhard K. U. Gross Pdf

The year 2004 was a remarkable one for the growing ?eld of time-dependent density functional theory (TDDFT). Not only did we celebrate the 40th - niversary of the Hohenberg-Kohn paper, which had laid the foundation for ground-state density functional theory (DFT), but it was also the 20th - niversary of the work by Runge and Gross, establishing a ?rm footing for the time-dependent theory. Because the ?eld has grown to such prominence, and has spread to so many areas of science (from materials to biochemistry), we feel that a volume dedicated to TDDFT is most timely. TDDFT is based on a set of ideas and theorems quite distinct from those governingground-stateDFT,butemployingsimilar techniques.Itisfarmore than just applying ground-state DFT to time-dependent problems, as it - volves its own exact theorems and new and di?erent density functionals. Presently,themostpopularapplicationistheextractionofelectronicexcit- state properties, especially transition frequencies. By applying TDDFT after thegroundstateofamoleculehasbeenfound,wecanexploreandunderstand the complexity of its spectrum, thus providing much more information about the species. TDDFT has a especially strong impact in the photochemistry of biological molecules, where the molecules are too large to be handled by t- ditional quantum chemical methods, and are too complex to be understood with simple empirical frontier orbital theory.

Density Functional Theory

Eberhard Engel,Reiner M. Dreizler
Density Functional Theory Book PDF

Author : Eberhard Engel,Reiner M. Dreizler
Publisher : Springer
Page : 531 pages
File Size : 48,6 Mb
Release : 2013-04-21
Category : Science
ISBN : 3642267181

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Density Functional Theory by Eberhard Engel,Reiner M. Dreizler Pdf

Density Functional Theory (DFT) has firmly established itself as the workhorse for atomic-level simulations of condensed phases, pure or composite materials and quantum chemical systems. This work offers a rigorous and detailed introduction to the foundations of this theory, up to and including such advanced topics as orbital-dependent functionals as well as both time-dependent and relativistic DFT. Given the many ramifications of contemporary DFT, the text concentrates on the self-contained presentation of the basics of the most widely used DFT variants: this implies a thorough discussion of the corresponding existence theorems and effective single particle equations, as well as of key approximations utilized in implementations. The formal results are complemented by selected quantitative results, which primarily aim at illustrating the strengths and weaknesses of particular approaches or functionals. The structure and content of this book allow a tutorial and modular self-study approach: the reader will find that all concepts of many-body theory which are indispensable for the discussion of DFT - such as the single-particle Green's function or response functions - are introduced step by step, along with the actual DFT material. The same applies to basic notions of solid state theory, such as the Fermi surface of inhomogeneous, interacting systems. In fact, even the language of second quantization is introduced systematically in an Appendix for readers without formal training in many-body theory.

The Fundamentals of Density Functional Theory

Anonim
The Fundamentals of Density Functional Theory Book PDF

Author : Anonim
Publisher : Springer Science & Business Media
Page : 205 pages
File Size : 50,6 Mb
Release : 2012-12-06
Category : Technology & Engineering
ISBN : 9783322976208

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The Fundamentals of Density Functional Theory by Anonim Pdf

Density functional methods form the basis of a diversified and very active area of present days computational atomic, molecular, solid state and even nuclear physics. A large number of computational physicists use these meth ods merely as a recipe, not reflecting too much upon their logical basis. One also observes, despite of their tremendeous success, a certain reservation in their acceptance on the part of the more theoretically oriented researchers in the above mentioned fields. On the other hand, in the seventies (Thomas Fermi theory) and in the eighties (Hohenberg-Kohn theory), density func tional concepts became subjects of mathematical physics. In 1994 a number of activities took place to celebrate the thirtieth an niversary of Hohenberg-Kohn-Sham theory. I took this an occassion to give lectures on density functional theory to senior students and postgraduates in the winter term of 1994, particularly focusing on the logical basis of the the ory. Preparing these lectures, the impression grew that, although there is a wealth of monographs and reviews in the literature devoted to density func tional theory, the focus is nearly always placed upon extending the practical applications of the theory and on the development of improved approxima tions. The logical foundadion of the theory is found somewhat scattered in the existing literature, and is not always satisfactorily presented. This situation led to the idea to prepare a printed version of the lecture notes, which resulted in the present text.

Quantum Chemistry and Dynamics of Excited States

Leticia González,Roland Lindh
Quantum Chemistry and Dynamics of Excited States Book PDF

Author : Leticia González,Roland Lindh
Publisher : John Wiley & Sons
Page : 688 pages
File Size : 53,8 Mb
Release : 2020-11-10
Category : Science
ISBN : 9781119417729

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Quantum Chemistry and Dynamics of Excited States by Leticia González,Roland Lindh Pdf

An introduction to the rapidly evolving methodology of electronic excited states For academic researchers, postdocs, graduate and undergraduate students, Quantum Chemistry and Dynamics of Excited States: Methods and Applications reports the most updated and accurate theoretical techniques to treat electronic excited states. From methods to deal with stationary calculations through time-dependent simulations of molecular systems, this book serves as a guide for beginners in the field and knowledge seekers alike. Taking into account the most recent theory developments and representative applications, it also covers the often-overlooked gap between theoretical and computational chemistry. An excellent reference for both researchers and students, Excited States provides essential knowledge on quantum chemistry, an in-depth overview of the latest developments, and theoretical techniques around the properties and nonadiabatic dynamics of chemical systems. Readers will learn: ● Essential theoretical techniques to describe the properties and dynamics of chemical systems ● Electronic Structure methods for stationary calculations ● Methods for electronic excited states from both a quantum chemical and time-dependent point of view ● A breakdown of the most recent developments in the past 30 years For those searching for a better understanding of excited states as they relate to chemistry, biochemistry, industrial chemistry, and beyond, Quantum Chemistry and Dynamics of Excited States provides a solid education in the necessary foundations and important theories of excited states in photochemistry and ultrafast phenomena.

Density Functional Theory

Eberhard K.U. Gross,Reiner M. Dreizler
Density Functional Theory Book PDF

Author : Eberhard K.U. Gross,Reiner M. Dreizler
Publisher : Springer Science & Business Media
Page : 710 pages
File Size : 41,8 Mb
Release : 1995-03-31
Category : Mathematics
ISBN : 0306449056

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Density Functional Theory by Eberhard K.U. Gross,Reiner M. Dreizler Pdf

The first Nato Advanced Studies Institute entirely devoted to density functional theory was held in Portugal in September 1983. The proceedings of this School, publis hed in early 1985, is still used as a standard reference covering the basic development of the theory and applications in atomic, molecular, solid state and nuclear physics. Ho wever, astonishing progress has been achieved in the intervening years: The foundations of the theory have been extended to cover excited states and time dependent problems more fully, density functional theory of classical liquids and superconducting systems has been addressed and extensions to relativistic, that is, field theoretical systems, as well as a more thorough discussion of magnetic field problems have been presented. In addition, new functionals have been devised, for instance under the heading of ge neralised gradient expansions, and the number of applications in the traditional fields has steadily increased, in particular in chemistry. Applications in new fields, as for instance the structure of atomic clusters and the marriage of density functional theory with molecular dynamics and simulated annealing, have provided additional impetus to the field of density functional theory.

Time-Dependent Density Functional Theory

Chaoyuan Zhu
Time Dependent Density Functional Theory Book PDF

Author : Chaoyuan Zhu
Publisher : CRC Press
Page : 520 pages
File Size : 40,8 Mb
Release : 2022-12-29
Category : Science
ISBN : 9781000647075

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Time-Dependent Density Functional Theory by Chaoyuan Zhu Pdf

In recent decades, time-dependent density functional theory has been developed for computing excited-state properties of large-scale systems to high accuracy in biomolecules and nanomaterials, especially for ab initio nonadiabatic molecular dynamic simulations. It is therefore regarded as a most unique efficient method to do accurate simulation for large complex systems. This book compiles and details cutting-edge research in quantum chemistry and chemical physics from interdisciplinary groups from Japan, China, South Korea, the United States, Hong Kong, and Taiwan. These groups are developing excited-state dynamics methods involving conical intersections and intersystem crossings for large complex systems. Edited by Chaoyuan Zhu, a prominent chemical physics researcher, this book will appeal to anyone involved in molecular dynamics and spectroscopy, photochemistry, biochemistry, and materials chemistry research.

Recent Advances in Density Functional Methods

Delano P Chong
Recent Advances in Density Functional Methods Book PDF

Author : Delano P Chong
Publisher : World Scientific
Page : 340 pages
File Size : 47,7 Mb
Release : 1997-05-14
Category : Science
ISBN : 9789814497343

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Recent Advances in Density Functional Methods by Delano P Chong Pdf

Of all the different areas in computational chemistry, density functional theory (DFT) enjoys the most rapid development. Even at the level of the local density approximation (LDA), which is computationally less demanding, DFT can usually provide better answers than Hartree-Fock formalism for large systems such as clusters and solids. For atoms and molecules, the results from DFT often rival those obtained by ab initio quantum chemistry, partly because larger basis sets can be used. Such encouraging results have in turn stimulated workers to further investigate the formal theory as well as the computational methodology of DFT. This Part II expands on the methodology and applications of DFT. Some of the chapters report on the latest developments (since the publication of Part I in 1995), while others extend the applications to wider range of molecules and their environments. Together, this and other recent review volumes on DFT show that DFT provides an efficient and accurate alternative to traditional quantum chemical methods. Such demonstration should hopefully stimulate frutiful developments in formal theory, better exchange-correlation functionals, and linear scaling methodology. Contents:On the Calculation of Energies and Optimised Geometries from Exchange-Correlation Potentials (D J Tozer & N C Handy)A Grid-Free Implementation of Density Functional Theory (J E Almlöf & Y C Zheng)Continuum Dielectric Models for the Solvent and Density Functional Theory: The State-of-the-Art (G D Luca et al.)On the Calculation of Multiplets (C A Daul et al.)Structural and Dynamical Features of Hydrogen Bonds from Conventional and Hybrid Density Functional Methods (C Adamo & V Barone)Chemistry by Density Functional Theory (C W Bauschlicher, Jr. et al.)The Self-Interaction Corrected Local Density Approximation Method (M A Whitehead)Index Readership: Researchers and graduate students in computational chemistry and computational physics. keywords:

The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State

N.I. Gidopoulos,Stephen Wilson
The Fundamentals of Electron Density Density Matrix and Density Functional Theory in Atoms Molecules and the Solid State Book PDF

Author : N.I. Gidopoulos,Stephen Wilson
Publisher : Springer Science & Business Media
Page : 233 pages
File Size : 51,9 Mb
Release : 2013-03-09
Category : Science
ISBN : 9789401704090

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The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State by N.I. Gidopoulos,Stephen Wilson Pdf

This volume records the proceedings of a Forum on The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State held at the Coseners' House, Abingdon-on-Thames, Oxon. over the period 31st May - 2nd June, 2002. The forum consisted of 26 oral and poster presentations followed by a discussion structure around questions and comments submitted by the participants (and others who had expressed an interest) in advance of the meeting. Quantum mechanics provides a theoretical foundation for our under standing of the structure and properties of atoms, molecules and the solid state in terms their component particles, electrons and nuclei. (Rel ativistic quantum mechanics is required for molecular systems contain ing heavy atoms.) However, the solution of the equations of quantum mechanics yields a function, a wave function, which depends on the co ordinates, both space and spin, of all of the particles in the system. This functions contains much more information than is required to yield the energy or other property.

Theoretical and Computational Photochemistry

García Iriepa Cristina,Marco Marazzi
Theoretical and Computational Photochemistry Book PDF

Author : García Iriepa Cristina,Marco Marazzi
Publisher : Elsevier
Page : 520 pages
File Size : 49,6 Mb
Release : 2023-04-21
Category : Business & Economics
ISBN : 9780323972222

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Theoretical and Computational Photochemistry by García Iriepa Cristina,Marco Marazzi Pdf

Theoretical and Computational Photochemistry: Fundamentals, Methods, Applications and Synergy with Experimental Approaches provides a comprehensive overview of photoactive systems and photochemical processes. After an introduction to photochemistry, the book discusses the key computational chemistry methods applied to the study of light-induced processes over the past decade, and further outlines recent research topics to which these methods have been applied. By discussing the synergy between experimental and computational data, the book highlights how theoretical studies could facilitate understanding experimental findings. This helpful guide is for both theoretical chemists and experimental photochemistry researchers interested in utilizing computational photochemistry methods for their own work. Reviews the fundamentals of photochemistry, helping those new to the field in understanding key concepts Provides detailed guidance and comparison of computational and theoretical methods, highlighting the suitability of each method for different case studies Outlines current applications to encourage discussion of the synergy between experimental and computational data, and inspiring further application of these methods to other photochemical processes

Handbook of Materials Modeling

Sidney Yip
Handbook of Materials Modeling Book PDF

Author : Sidney Yip
Publisher : Springer Science & Business Media
Page : 2903 pages
File Size : 40,7 Mb
Release : 2007-11-17
Category : Science
ISBN : 9781402032868

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Handbook of Materials Modeling by Sidney Yip Pdf

The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community. Subject Editors: Martin Bazant, MIT; Bruce Boghosian, Tufts University; Richard Catlow, Royal Institution; Long-Qing Chen, Pennsylvania State University; William Curtin, Brown University; Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory; Nicolas Hadjiconstantinou, MIT; Mark F. Horstemeyer, Mississippi State University; Efthimios Kaxiras, Harvard University; L. Mahadevan, Harvard University; Dimitrios Maroudas, University of Massachusetts; Nicola Marzari, MIT; Horia Metiu, University of California Santa Barbara; Gregory C. Rutledge, MIT; David J. Srolovitz, Princeton University; Bernhardt L. Trout, MIT; Dieter Wolf, Argonne National Laboratory.