Bulletin of the American Physical Society
2005 APS March Meeting
Monday–Friday, March 21–25, 2005; Los Angeles, CA
Session CCP2005: Special Plenary Session of the Division of Computational Physics CCP2005 I |
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Sponsoring Units: DCOMP Chair: Lee Collins/LANL Room: Westin Hotel San Francisco |
Sunday, March 20, 2005 9:00AM - 9:45AM |
CCP2005.00001: Computations as Tools for Discovery: Physics and Chemistry in the Non-scalable and Emergent Regimes Invited Speaker: |
Sunday, March 20, 2005 9:45AM - 10:30AM |
CCP2005.00002: R-matrix Theory: Application to Atomic, Molecular and Optical Processes Invited Speaker: Recent developments in R-matrix theory and its application to the ab initio calculation of a wide range of atomic, molecular and optical collision processes will be reviewed. Following physical ideas originally introduced by Wigner and Eisenbud in their analysis of nuclear reactions, configuration space describing the collision process is partitioned into two or more regions. In the internal region where exchange and correlation effects dominate a configuration interaction expansion is adopted yielding the R-matrix (or derivative matrix) on the surface. In the external region represented by a local potential the R-matrix is propagated outwards to yield the S-matrix and scattering amplitudes. Results of recent calculations for electron and positron collisions with atoms, ions and molecules, photoionization of atoms and ions, dielectronic recombination and multiphoton processes will be presented. An overview of the many applications of these results will be given. Finally, future directions of research, which include electron collisions with heavy atoms and with polyatomic molecules and the interaction of super-intense lasers with atomic systems will be discussed. [Preview Abstract] |
Sunday, March 20, 2005 10:30AM - 11:00AM |
CCP2005.00003: COFFEE BREAK - CCP2005 I
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Sunday, March 20, 2005 11:00AM - 11:45AM |
CCP2005.00004: Coarse grain models for the simulation of soft matter and biomaterials Invited Speaker: The talk will review recent progress in modeling of soft matter and biomaterials using coarse grain models. Applications will include the self assembly of synthetic diblock and dendritic polymer systems that can form worm-like structures and other morphologies. The talk will also~examine membrane simulations with emphasis on membrane interactions with synthetic macromlecules. [Preview Abstract] |
Sunday, March 20, 2005 11:45AM - 12:30PM |
CCP2005.00005: Polarization, electric fields, and dielectric response in insulators Invited Speaker: I will give a review of developments that have occurred over the last decade leading to powerful new tools for the computation of electric polarization and related dielectric properties of insulating materials in the context of density-functional theory. These include the Berry-phase theory of electric polarization and methods for the explicit treatment of applied electric fields. I will also show how the determination of maximally localized Wannier functions provides a local, real-space probe of dielectric response. Finally, I will mention some of the systematic improvements in the implementation of density-functional perturbation theory in packages such as {\tt ABINIT} or {\tt PWSCF} that now allow for sophisticated calculations of the coupling between structural, electric, and elastic degrees of freedom in complex dielectric, piezoelectric, and ferroelectric materials. [Preview Abstract] |
Sunday, March 20, 2005 12:30PM - 2:15PM |
CCP2005.00006: LUNCH - CCP2005 I
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Sunday, March 20, 2005 2:15PM - 3:00PM |
CCP2005.00007: How more is different: a quantum information perspective Invited Speaker: Studies in quantum information science are deepening our understanding of the properties of quantum many-body systems. I will review and assess recent progress in the development of fast quantum algorithms, the analysis of the security of quantum cryptographic protocols, and the characterization of quantum entanglement. I will emphasize especially the quest for fault-tolerant implementations of quantum information processing. A large scale quantum computer (if we ever succeed in building one that really works) will be a very unusual quantum many-body system. To operate reliably despite the debilitating effects of environmental decoherence and imperfect control, the computer must process quantum information that resides in a large protected subsystem of a still larger system, where operations that act nontrivially on the protected subsystem are highly nonlocal. The theory of quantum error-correcting codes and fault-tolerant quantum computation prescribes how such subsystems can be constructed and manipulated. Protected subsystems could be realized naturally in two-dimensional systems with nonabelian topological order. [Preview Abstract] |
Sunday, March 20, 2005 3:00PM - 3:45PM |
CCP2005.00008: Conceptual and Computational Progress in Modeling Materials Invited Speaker: Advances in modeling material systems since the development of quantum mechanics in the 1920s came much slower than progress in unraveling the electronic structure of atoms. This is particularly evident when one compares the identification of spectral features. For atomic spectra, lines are sharp and identification in terms of electronic transitions is much easier than for the case of solids where spectral features are generally broad. At first, empirical approaches paved the way, and eventually, it became possible to explain electronic and structural properties of fairly complex solids from first principles using only information about their constituent atoms as input. Because of the central role of electronic structure in understanding bonding and other properties, much of the focus has been on obtaining band structures and electron density maps. Eventually, this led to accurate determinations of ground-state mechanical and vibrational properties. In fact, at this time, ground-state calculations are of high precision and have been extended to compute electron-lattice interactions. In turn, these are used to explain and predict superconductivity in materials and to provide detailed calculations of superconducting properties. The model used for much of this work is based on pseudopotentials and density functional theory. It is sometimes referred to as the ``Standard Model of Solids''. The approach is a result of the development of many new conceptual models and the great progress in computation. [Preview Abstract] |
Sunday, March 20, 2005 3:45PM - 4:15PM |
CCP2005.00009: COFFEE BREAK - CCP2005 II
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Sunday, March 20, 2005 4:15PM - 5:00PM |
CCP2005.00010: Computation Has Made Cosmology an "Exact Science" Invited Speaker: |
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