FRONTIERS IN Q UANTUM SYSTEMS IN CHEMISTRY AND PHYSICS Progress in Theoretical Chemistry and Physics
VOLUME 18
Honorary Editors: W.N. Lipscomb (Harvard University, Cambridge, MA, U.S.A.) Yves Chauvin (Institut Français du Pétrole, Tours, France )
Editors-in-Chief: J. Maruani (formerly Laboratoire de Chimie Physique, Paris, France) S. Wilson (formerly Rutherford Appleton Laboratory, Oxfordshire, U.K.)
Editorial Board:
V. Aquilanti (Università di Perugia, Italy) E. Brändas (University of Uppsala, Sweden) L. Cederbaum (Physikalisch-Chemisches Institut, Heidelberg, Germany) G. Delgado-Barrio (Instituto de Matemáticas y Física Fundamental, Madrid, Spain) E.K.U. Gross (Freie Universität, Berlin, Germany) K. Hirao (University of Tokyo, Japan) R. Lefebvre (Université Pierre-et-Marie-Curie, Paris, France) R. Levine (Hebrew University of Jerusalem, Israel) K. Lindenberg (University of California at San Diego, CA, U.S.A.) M. Mateev (Bulgarian Academy of Sciences and University of Sofia, Bulgaria) R. McWeeny (Università di Pisa, Italy) M.A.C. Nascimento (Instituto de Química, Rio de Janeiro, Brazil) P. Piecuch (Michigan State University, East Lansing, MI, U.S.A.) S.D. Schwartz (Yeshiva University, Bronx, NY, U.S.A.) A. Wang (University of British Columbia, Vancouver, BC, Canada) R.G. Woolley (Nottingham Trent University, U.K.)
Former Editors and Editorial Board Members: ˆ I. Prigogine (†) I. Hubac ()* J. Rychlewski (†) M.P. Levy ()* Y.G. Smeyers (†) G.L. Malli ()* R. Daudel (†) P.G. Mezey ()* H. Ågren ()* N. Rahman ()* D. Avnir (*) S. Suhai ()* J. Cioslowski ()* O. Tapia ()* W.F. van Gunsteren ()* P.R. Taylor ()*
† : deceased; * : end of term
For other titles published in this series, go to www.springer.com/series/6464 Frontiers in Quantum Systems in Chemistry and Physics
Edited by
STEPHEN WILSON University of Oxford, UK PETER J. GROUT University of Oxford, UK JEAN MARUANI Laboratoire de Chimie Physique, UPMC, Paris, France GERARDO DELGADO-BARRIO Instituto de Matemáticas y Fí sica Fundamental, CSIC, Madrid, Spain and PIOTR PIECUCH Michigan State University, East Lansing, USA
123 Editors Stephen Wilson Peter J. Grout Department of Chemistry Department of Chemistry Physical & Theoretical Physical & Theoretical Chemistry Laboratory Chemistry Laboratory University of Oxford University of Oxford South Parks Road South Parks Road Oxford Oxford OX1 3QZ, United Kingdom OX1 3QZ, United Kingdom [email protected] [email protected]
Jean Maruani Gerardo Delgado-Barrio UPMC Instituto de Matemáticas y Laboratoire de Chimie Physique Física Fundamental Matière et Rayonnement CSIC 11 rue Pierre et Marie Curie Serrano 123 75005 Paris 28006 Madrid France Spain [email protected] [email protected]
Piotr Piecuch Department of Chemistry Michigan State University East Lansing, MI 48824 USA [email protected]
ISBN 978-1-4020-8706-6 e-ISBN 978-1-4020-8707-3
Library of Congress Control Number: 2008931063
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987654321 springer.com Progress in Theoretical Chemistry and Physics
A series reporting advances in theoretical molecular and material sciences, includ- ing theoretical, mathematical and computational chemistry, physical chemistry, and chemical physics
Aim and Scope
Science progresses by a symbiotic interaction between theory and experiment: the- ory is used to interpret experimental results and may suggest new experiments; experiment helps to test theoretical predictions and may lead to improved theo- ries. Theoretical Chemistry (including Physical Chemistry and Chemical Physics) provides the conceptual and technical background and apparatus for the rationalisa- tion of phenomena in the chemical sciences. It is, therefore, a wide ranging subject, reflecting the diversity of molecular and related species and processes arising in chemical systems. The book series Progress in Theoretical Chemistry and Physics aims to report advances in methods and applications in this extended domain. It will comprise monographs as well as collections of papers on particular themes, which may arise from proceedings of symposia or invited papers on specific topics as well as from initiatives from authors or translations. The basic theories of physics – classical mechanics and electromagnetism, rela- tivity theory, quantum mechanics, statistical mechanics, quantum electrodynamics – support the theoretical apparatus which is used in molecular sciences. Quantum mechanics plays a particular role in theoretical chemistry, providing the basis for the spectroscopic models employed in the determination of structural informa- tion from spectral patterns. Indeed, Quantum Chemistry often appears synonymous with Theoretical Chemistry: it will, therefore, constitute a major part of this book series. However, the scope of the series will also include other areas of theoretical chemistry, such as mathematical chemistry (which involves the use of algebra and topology in the analysis of molecular structures and reactions); molecular mechan- ics, molecular dynamics and chemical thermodynamics, which play an important role in rationalizing the geometric and electronic structures of molecular assem- blies and polymers, clusters and crystals; surface, interface, solvent and solid-state effects; excited-state dynamics, reactive collisions, and chemical reactions. Recent decades have seen the emergence of a novel approach to scientific research, based on the exploitation of fast electronic digital computers. Computa- tion provides a method of investigation which transcends the traditional division between theory and experiment. Computer-assisted simulation and design may afford a solution to complex problems which would otherwise be intractable to the- oretical analysis, and may also provide a viable alternative to difficult or costly
v vi Progress in Theoretical Chemistry and Physics laboratory experiments. Though stemming from Theoretical Chemistry, Compu- tational Chemistry is a field of research in its own right, which can help to test theoretical predictions and may also suggest improved theories. The field of theoretical molecular sciences ranges from fundamental physical questions relevant to the molecular concept, through the statics and dynamics of isolated molecules, aggregates and materials, molecular properties and interactions, and the role of molecules in the biological sciences. Therefore, it involves the physical basis for geometric and electronic structure, states of aggregation, phys- ical and chemical transformation, thermodynamic and kinetic properties, as well as unusual properties such as extreme flexibility or strong relativistic or quantum-field effects, extreme conditions such as intense radiation fields or interaction with the continuum, and the specificity of biochemical reactions. Theoretical chemistry has an applied branch – a part of molecular engineering, which involves the investigation of structure–property relationships aiming at the design, synthesis and application of molecules and materials endowed with spe- cific functions, now in demand in such areas as molecular electronics, drug design or genetic engineering. Relevant properties include conductivity (normal, semi- and supra-), magnetism (ferro- or ferri-), optoelectronic effects (involving nonlin- ear response), photochromism and photoreactivity, radiation and thermal resistance, molecular recognition and information processing, and biological and pharmaceu- tical activities; as well as properties favouring self-assembling mechanisms, and combination properties needed in multifunctional systems. Progress in Theoretical Chemistry and Physics is made at different rates in these various fields of research. The aim of this book series is to provide timely and in-depth coverage of selected topics and broad-ranging yet detailed analysis of con- temporary theories and their applications. The series will be of primary interest to those whose research is directly concerned with the development and application of theoretical approaches in the chemical sciences. It will provide up-to-date reports on theoretical methods for the chemist, thermodynamician or spectroscopist, the atomic, molecular or cluster physicist, and the biochemist or molecular biologist who wishes to employ techniques developed in theoretical, mathematical or com- putational chemistry in his research programme. It is also intended to provide the graduate student with a readily accessible documentation on various branches of theoretical chemistry, physical chemistry and chemical physics. Preface
In this volume we have collected some of the contributions made to the Twelfth European Workshop on Quantum Systems in Chemistry and Physics (QSCP-XII) in 2007. The workshop was held at Royal Holloway College, the most westerly campus of the University of London, and situated just a stone’s throw from Windsor Great Park. The workshop, which ran from 30 August to 5 September, continued the series that was established by Roy McWeeny in April 1996 with a meeting held at San Miniato, near Pisa. The purpose of the QSCP workshops is to bring together, in an informal atmosphere and with the aim of fostering collaboration, those chemists and physicists who share a common field of interest in the theory of the quantum many-body problem. Quantum mechanics provides a theoretical foundation for our understanding of the structure, properties and dynamics of atoms, molecules and the solid state, in terms of their component particles: electrons and nuclei. The study of ‘Quantum Systems in Chemistry and Physics’ therefore underpins many of the emerging fields in twenty-first century science and technology: nanostructure, smart materials, drug design – to name but a few. Members of the workshop were keen to discuss their research and engage in collaboration centred upon the development of fundamental and innovative theory which would lead to the exploration of new concepts. The proceedings of all of the workshops, which have been held annually since 1996, have been published both to disseminate the latest developments within the wider community and to stimulate further collaboration. We welcomed participants not only from most of the member states of the Euro- pean Union, the United States of America and Canada, but also from China, Japan, Mexico and Russia. We were also honoured to be joined by Professor Walter Kohn, Nobel Laureate in Chemistry (1998), who gave a leading-edge lecture on density functional theory. The ‘Windsor’ workshop was divided into 18 plenary sessions, during which a total of 39 lectures were delivered following the usual QSCP ‘democratic’ allocation of 30 minutes for each lecture. These lectures were complemented by a total of 21 poster presentations. Details of the QSCP-XII, including the abstracts for all lectures and posters, remain available on the workshop webpages at quantumsystems.googlepages.com/2007qscpworkshop
The present volume is divided into two parts. The first and shorter part attempts to capture the essential spirit and dynamism of the workshop. It begins with the
vii viii Preface introduction to the workshop and continues with a ‘workshop report’ which outlines the central themes of the meeting. In this report, particular attention is focussed on those lectures for which corresponding contributions are not included in these proceedings. Part 2 of this volume contains 25 contributions from those who gave lectures or poster presentations during the workshop. It is hoped that together these two parts give some insight into the stimulating experience that made the workshop such a success. We are grateful to the members of the 2007 workshop not only for the high standard of the lectures and posters presented during the meeting, which is reflected in this volume, but also for the friendly and constructive spirit of both the formal and informal sessions. The QSCP workshops continue to provide a unique forum for the presentation and appraisal of new ideas and concepts. We are grateful to other members of the International Scientific Committee for their continued and invaluable support. Specifically, we thank (in alphabeti- cal order): Professor V. Aquilanti of the University of Perugia, Italy, Professor E. Br¨andas of Uppsala University, Sweden, Professor L. Cederbaum of Heidelberg University, Germany, Professor A. Mavridis of the National University of Athens, Greece, and Professor O. Vasyutinskii of the Ioffe Institute in St. Petersburg, Russia, for their advice and collective wisdom. Undoubtedly, their advice and council ensured the ultimate success of the workshop. Finally, we are grateful to the officers of Royal Holloway College for their help in ensuring the smooth running of the workshop and for allowing access to their pleasant campus. It is the editors’ hope that this volume will not only convey some of the dynamism of the QSCP-XII workshop, but will also seed some innovative ideas in the wider research community.
April 2008 Stephen Wilson Peter J. Grout Gerardo Delgado-Barrio Jean Maruani Piotr Piecuch Contents
Part I Workshop
Introduction to the Workshop ...... 3 Stephen Wilson Quantum Systems in Chemistry and Physics XIIth Workshop Report ... 9 Stephen Wilson
Part II Proceedings
Study of the Electronic Structure of the Unconventional Superconductor Sr2RuO4 by the Embedded Cluster Method ...... 33 Ilya G. Kaplan and Jacques Soullard An Introduction to the Density Matrix Renormalization Group Ansatz in Quantum Chemistry ...... 49 Garnet Kin-Lic Chan, Jonathan J. Dorando, Debashree Ghosh, Johannes Hachmann, Eric Neuscamman, Haitao Wang, and Takeshi Yanai Method of Moments of Coupled Cluster Equations Employing Multi- Reference Perturbation Theory Wavefunctions: General Formalism, Diagrammatic Formulation, Implementation, and Benchmark Studies ... 67 Maricris D. Lodriguito and Piotr Piecuch Guidelines on the Contracted Schrodinger¨ Equation Methodology ...... 175 C. Valdemoro, D.R. Alcoba, L.M. Tel, and E. P´erez-Romero Molecular Energy Decompositions in the Hilbert-Space of Atomic Orbitals at Correlated Level ...... 203 Diego R. Alcoba, Roberto C. Bochicchio, Luis Lain, and Alicia Torre Dirac-Coulomb Equation: Playing with Artifacts ...... 215 Grzegorz Pestka, Mirosław Bylicki, and Jacek Karwowski
ix x Contents
Are Einstein’s Laws of Relativity a Quantum Effect?...... 239 Erkki J. Br¨andas Electron Correlation and Nuclear Motion Corrections to the Ground-State Energy of Helium Isoelectronic Ions from Li to Kr ...... 257 Rossen L. Pavlov, Jean Maruani, L.M. Mihailov, Ch.J. Velchev, and M. Dimitrova-Ivanovich Unusual Features in Optical Absorption and Photo-Ionisation of Quantum Dot Nano-Rings ...... 273 Ioan Bˆaldea and Lorenz S. Cederbaum Relative Energies of Proteins and Water Clusters Predicted with the Generalized Energy-Based Fragmentation Approach ...... 289 Wei Li, Hao Dong, and Shuhua Li
Generalised Spin Dynamics and Induced Bounds of Automorphic [A]nX, [AX]n NMR Systems via Dual Tensorial Sets: An Invariant Cardinality Role for CFP ...... 301 Francis P. Temme The Macroscopic Quantum Behavior of Protons...... 319 Franc¸ois Fillaux, Alain Cousson, and Matthias J. Gutmann A DFT Study of Adsorption of Gallium and Gallium Nitrides on Si(111) ...... 341 Demeter Tzeli, Giannoula Theodorakopoulos, and Ioannis D. Petsalakis Viscosity of Liquid Water via Equilibrium Molecular Dynamics Simulations ...... 351 Gerardo Delgado-Barrio, Rita Prosmiti, Pablo Villarreal, Gabriel Winter, Juan S. Medina, Bego˜na Gonz´alez, J´ose V. Alem´an, Juan L. Gomez, Pablo Sangr´a, J´ose J. Santana, and Mar´ıa E. Torres Stochastic Description of Activated Surface Diffusion with Interacting Adsorbates ...... 363 Ruth Mart´ınez-Casado, Jos´eLuisVega,Angel´ S. Sanz, and Salvador Miret-Art´es
Interactions and Collision Dynamics in O2 +O2 ...... 387 Jos´e Campos-Mart´ınez, Marta I. Hern´andez, Massimiliano Bartolomei, Estela Carmona-Novillo, Ram´on Hern´andez-Lamoneda, and Fabrice Dayou The Non-Adiabatic Molecular Hamiltonian: A Derivation Using Quasiparticle Canonical Transformations ...... 403 Ivan Hubaˇc and Stephen Wilson Contents xi
Alternative Technique for the Constrained Variational Problem Based on an Asymptotic Projection Method: I. Basics ...... 429 Vitaly N. Glushkov, Nikitas I. Gidopoulos, and Stephen Wilson Alternative Technique for the Constrained Variational Problem Based on an Asymptotic Projection Method: II. Applications to Open-Shell Self-Consistent Field Theory ...... 451 Vitaly N. Glushkov, Nikitas I. Gidopoulos, and Stephen Wilson
SU(m(≤ 4)) × S20 ↓ A5 Group Branching Rules Revisited: Inverse Polyhedral Combinatorial Modelling via (λ) to {< λ >} λ SA SST Maps ...... 491 Francis P. Temme Gauge-Invariant QED Perturbation Theory Approach to Calculating Nuclear Electric Quadrupole Moments, Hyperfine Structure Constants for Heavy Atoms and Ions ...... 507 A.V. Glushkov, O.Yu. Khetselius, E.P. Gurnitskaya, A.V. Loboda, T.A. Florko, D.E. Sukharev, and L. Lovett
New Laser-Electron Nuclear Effects in the Nuclear γ Transition Spectra in Atomic and Molecular Systems ...... 525 Svetlana V. Malinovskaya, Alexander V. Glushkov, and Olga Yu. Khetselius QED Approach to Atoms in a Laser Field: Multi-Photon Resonances and Above Threshold Ionization ...... 543 Alexander V. Glushkov, Olga Yu. Khetselius, Andrey V. Loboda, and Andrey A. Svinarenko A Collaborative Virtual Environment for Molecular Electronic Structure Theory: A Prototype for the Study of Many-Body Methods .... 561 Stephen Wilson and Ivan Hubaˇc
Index ...... 575 Part I Workshop Introduction to the Workshop
Stephen Wilson
Abstract Introduction to the twelfth Quantum Systems in Chemistry and Physics workshop.
Keywords: Workshop introduction
WELCOME TO THE 2007 Quantum Systems in Chemistry and Physics workshop. Ten years ago the workshop was held in the ancient university city of Oxford. We met in Jesus College in April, 1997, to hear about the latest developments of the day1. This year the conference returns to England. The 2007 workshop is being held at Royal Holloway College (Fig. 1), the most westerly campus of the University of London, some 19 miles from the capital. Royal Holloway College lies in an area steeped in English history. The water meadows of Runnymede beside the River Thames just a mile or so away witnessed the signing of the Magna Carta. Here, in 1215, King John signed one of the most important legal documents in the history of democracy. Nearby Windsor Castle, res- idence of the English monarchs since the time of the Norman Conquest, is situated in the Great Park a few miles to the north. The study of quantum systems now has a distinguished history of its own. Eighty years ago, Heitler and London [1] applied the newly developed quantum mechanics
1 Past venues of the Quantum Systems in Chemistry and Physics workshops are given in Appendix 1. The published proceedings of previous workshops are listed in Appendix 2.
S. Wilson Physical & Theoretical Chemistry Laboratory, University of Oxford, South Parks Road, Oxford OX1 3QZ, England; Faculty of Mathematics, Physics and Informatics, Comenius University, 84215 Bratislava, Slovakia, e-mail: [email protected]
S. Wilson et al. (eds.) Frontiers in Quantum Systems in Chemistry and Physics. 3 c Springer Science + Business Media B.V. 2008 4 S. Wilson
Fig. 1 Royal Holloway, University of London, venue of the twelfth Quantum Systems in Chemistry and Physics workshop
to the ground state of the hydrogen molecule and chemistry joined physics and the mathematical sciences. But by 1929, Dirac [2] had recognized that the difficulty lies only in the fact that application of these laws leads to equations that are too complex to be solved. In the hands of Pauling, the nature of the chemical bond was revealed. The under- standing of molecular structure provided the foundation for the spectacular growth in molecular biology in the second half of the twentieth century. At the same time, the advent of the digital computer promised a tool capable of handling the complexity of the equations governing quantum systems. Today, we are in the early stages of a revolution in science which has been described2 as profound as the one that occurred early in the last century with the birth of quantum mechanics. The development of new instruments, such as electron microscopy, synchrotron X-ray sources, neutron scattering, lasers, scanning microscopy and nuclear mag- netic resonance devices, are already providing complementary probes of matter and unprecedented understanding. Coupled with the availability of increasingly powerful computing and information technology these developments have brought science finally within reach of a new frontier, the frontier of complexity. Studies of quantum systems will be central to progress. Our workshop3 will provide a perspective on these new horizons.
Appendix1–PastVenuesofQuantumSystemsinChemistry and Physics Workshops
The Quantum Systems in Chemistry and Physics workshops have been held at vari- ous venues4 around Europe since 1996 – from Paris to St. Petersburg, from Uppsala
2 J.H. Marburger, US President’s Science Advisor, February, 2002. 3 Members of the workshop are listed in Table 1. 4 Past venues of the workshop are listed in Table 2. Introduction to the Workshop 5
Table 1 Members of the Quantum Systems in Chemistry and Physics workshop held at Royal Holloway, University of London, 2007
Vincenzo Aquilanti, Universit`a degli Studi di Perugia, Ioan Baldea, Universit¨at Heidelberg, Massimiliano Bartolomei, Consejo Superior de Investigaciones Cientificas, David Bishop, University of Ottawa, Raymond Bishop, University of Manchester, Ana Carla Bitencourt, Universit`a degli Studi di Perugia, Erkki Br¨andas, Uppsala University, Kieron J Burke, University of California Irvine, Jose Campos-Martinez, Consejo Superior de Investigaciones Cientificas, Garnet Chan, Cornell University, Ove Christiansen, University of rhus, Fernando Colmenares, Universidad Nacional Autnoma de M´exico, Daniel Crawford, Virginia Tech, Qiang Cui, University of Wisconsin-Madison, Hubert Cybulski, University of Warsaw, Gerardo Delgado-Barrio, Consejo Superior de Investigaciones Cientificas, Francois J. Fillaux, Universit´e Pierre et Marie Curie, Tamas Gal, University of Debrecen, Nikitas Gidopoulos, Rutherford Appleton Laboratory, Vitaly N. Glushkov, National University of Dnepropetrovsk, Alexander Glushkov, Odessa University, Peter J. Grout, University of Oxford, Christopher M. Handley, University of Manchester, Robert J. Harrison, Oak Ridge National Laboratory, Trygve Helgaker, University of Oslo, Katharine L. C. Hunt, Michigan State University, Ilya G. Kaplan, Universidad Nacional Autnoma de M´exico, Jacek Karwowski, Nicolaus Copernicus University, Walter Kohn, University of California, Santa Barbara, Alexander Kuleff, Universit¨at Heidelberg, Luis Lain, Universidad del Pas Vasco, Shuhua Li, Nanjing University, Glauciete Maciel, Universit`a degli Studi di Perugia, Svetlana Malinovskaya, Odessa University, Jean Maruani, Universit´ePierreetMarieCurie, Aristides Mavridis, National and Kapodistrian University of Athens, Salvador Miret-Artes, Consejo Superior de Investigaciones Cientificas, Robert Moszynski, University of Warsaw, Hiromi Nakai, Waseda University, Hiroshi Nakatsuji, Kyoto University, Jeppe Olsen, University of rhus, Aristotle Papakondylis, National and Kapodistrian University of Athens, E. P´erez-Romero, Universidad de Salamanca, Piotr Piecuch, Michigan State University, Boris N. Plakhutin, Russian Academy of Sciences, Kenneth Ruud, University of Tromsø, Gustavo E. Scuseria, Rice University, Luis M. Tel, Universidad de Salamanca, Francis Temme, Queens University, Alicia Torre, Universidad del Pas Vasco, Demeter Tzeli, National and Kapodistrian University of Athens, Carmela Valdemoro, Consejo Superior de Investigaciones Cientificas, Ad van der Avoird, Radboud University, Antonio Varandas, Universidade de Coimbra, Stephen Wilson, University of Oxford 6 S. Wilson
Table 2 Past Venues of the Quantum Systems in Chemistry and Physics workshopsa Year Venues Country Organizer 1996 San Miniato, Pisa Italy Roy McWeeny 1997 II Jesus College, Oxford England Stephen Wilson 1998 III Granada Spain Alfonso Hernandez-Laguna 1999 IV Marly-le-Roi France Jean Maruani 2000 V Uppsala Sweden Erkki Br¨andas 2001 VI Boyana Palace, Sofia Bulgaria Yavor Delchev, Alia Tadjer 2002 VII Casta Paprinicka, Bratislava Slovakia Ivan Hubaˇc 2003 VIII Spetses Island Greece Aristides Mavridis 2004 IX Les Houches France Jean-Pierre Julien 2005 X Tunisian Academy Carthage Tunisia Souad Lahmar 2006 XI Kochubey Palace St. Petersburg Russia Oleg S. Vasyutinskii 2007 XII Royal Holloway, University of London England Stephen Wilson a For further details consult the Quantum Systems in Chemistry & Physics website at Quantum Systems.googlepages.com to Granada, from the Greek Island of Spetses to the mountain retreat of Les Houches in the French Alps. The workshop has even traveled to the ancient Phoenician port of Carthage of the North African coast of Tunisia. The 2007 workshop is the twelfth in a series which began in April, 1996, with a workshop organized by Professor Roy McWeeny at San Miniato, near Pisa.
Appendix2–PublishedProceedings of Past Quantum Systems in Chemistry and Physics Workshops
Each year selected scientific contributions to the workshops have been published. 1996 Quantum Systems in Chemistry and Physics Trends in Methods and Applications, ed. R. McWeeny, J. Maruani, Y.G. Smeyers & S. Wilson, Kluwer Academic Publishers, 1997