Difference between revisions of "Applied/ACMS/absF11"

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(Omar Morandi, TU Graz)
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Different approaches have been proposed to achieve a full quantum description of electron transport where the interaction among the different bands can be included. Among them, the phase-space formulation of quantum mechanics based on the concept of “Wigner-Weyl quantization”, offers a framework in which the quantum phenomena can be described with a classical language and the question of the quantum-classical correspondence can be directly investigated. In this contribution, an extension of the original Wigner-Weyl theory based on a suitable projection procedure, is presented. The applications of this formalism span among different subjects: the multi-band transport and applications to nano-devices, the infinite- order 􏰀-approximations of the motion and the characterization of a system in terms of Berry phases or, more generally, the representation of a quantum system as a Riemann manifold with a suitable connection. Furthermore, some asymptotic procedures devised for the approx- imation of the quantum Wigner-Weyl solution have shown a very attractive connection with the Dyson-Feynmann theory of the particle interaction, which allows us to describe quantum transition by means of an effective Boltzmann process.
 
Different approaches have been proposed to achieve a full quantum description of electron transport where the interaction among the different bands can be included. Among them, the phase-space formulation of quantum mechanics based on the concept of “Wigner-Weyl quantization”, offers a framework in which the quantum phenomena can be described with a classical language and the question of the quantum-classical correspondence can be directly investigated. In this contribution, an extension of the original Wigner-Weyl theory based on a suitable projection procedure, is presented. The applications of this formalism span among different subjects: the multi-band transport and applications to nano-devices, the infinite- order 􏰀-approximations of the motion and the characterization of a system in terms of Berry phases or, more generally, the representation of a quantum system as a Riemann manifold with a suitable connection. Furthermore, some asymptotic procedures devised for the approx- imation of the quantum Wigner-Weyl solution have shown a very attractive connection with the Dyson-Feynmann theory of the particle interaction, which allows us to describe quantum transition by means of an effective Boltzmann process.
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== Guowei Wei, Michigan State ==
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| bgcolor="#DDDDDD" align="center"| '''Variational multiscale models for biomolecular systems
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A major feature of biological science in the 21st Century will be its transition from a phenomenological and descriptive discipline to a quantitative and predictive one. Revolutionary opportunities have emerged for mathematically driven advances in biological research. However, the emergence of complexity in self-organizing biological systems poses fabulous challenges to their quantitative description because of the excessively high dimensionality. A crucial question is how to reduce the number of degrees of freedom, while returning the fundamental physics in complex biological systems. This talk focuses on a new variational multiscale paradigm for biomolecular systems. Under the physiological condition, most biological processes, such as protein folding, ion channel transport and signal transduction, occur in water, which consists of 65-90 percent of human cell mass. Therefore, it is desirable to describe membrane protein by discrete atomic and/or quantum mechanical variables; while treating the aqueous environment as a dielectric or hydrodynamic continuum. I will discuss the use of differential geometry theory of surfaces for coupling microscopic and macroscopic scales on an equal footing. Based on the variational principle, we derive the coupled Poisson- Boltzmann, Nernst-Planck (or Kohn-Sham), Laplace-Beltrami and Navier-Stokes equations for the structure, dynamics and transport of ion-channel systems. As a consistency check, our models reproduce appropriate solvation models at equilibrium. Moreover, our model predictions are intensively validated by experimental measurements. Mathematical challenges include the well-posedness and numerical analysis of coupled partial differential equations (PDEs) under physical and biological constraints, lack of maximum-minimum principle, effectiveness of the multiscale approximation, and the modeling of more complex biomolecular phenomena.
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References  Guo-Wei Wei, Differential geometry based multiscale models, Bulletin of
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Mathematical Biology, 72, 1562-1622, (2010).
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http://www.springerlink.com/content/8303641145x84470/fulltext.pdf
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 Zhan Chen, Nathan Baker and Guo-Wei Wei, Differential geometry based solvation model I: Eulerian formulation, Journal of Computational Physics, 229, 8231-8258 (2010). http://math.msu.edu/~wei/paper/p141.pdf
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 Qiong Zheng and Guo-Wei Wei, Poisson-Boltzmann-Nernst-Planck model. Journal of Chemical Physics, 134 (19), 194101, (2011). http://jcp.aip.org/resource/1/jcpsa6/v134/i19/p194101_s1
 
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Revision as of 09:44, 26 September 2011

Sigurd Angenent, UW-Madison

Deterministic and random models for polarization in yeast cells

I'll present one of the existing models for "polarization in yeast cells." The heuristic description of the model allows at least two mathematical formulations, one using pdes (a reaction diffusion equation) and one using stochastic particle processes, which give different predictions for what will happen. The model is simple enough to understand and explain why this is so.


John Finn, Los Alamos

Symplectic integrators with adaptive time steps

TBA


Jay Bardhan, Rush Univ

Understanding Protein Electrostatics using Boundary-Integral Equations

The electrostatic interactions between biological molecules play important roles determining their structure and function, but are challenging to model because they depend on the collective response of thousands of surrounding water molecules. Continuum electrostatic theory -- e.g., the Poisson equation -- offers a successful and simple theory for biomolecule science and engineering, and boundary-integral equation formulations of the problem offer several theoretical and computational advantages. In this talk, I will highlight some recent modeling advances derived from the boundary-integral perspective, which have important applications in biophysics and whose mathematical foundations may be useful in other domains as well. First, one may derive a fast electrostatic model that resembles Generalized Born theory, but is based on a rigorous operator approximation for rapid, accurate estimation of a Green's function. In addition, we have been exploring a boundary-integral approach to nonlocal continuum theory as a means to model the influence of water structure, an important piece of molecular physics left out of the standard continuum theory.


Omar Morandi, TU Graz

Modeling quantum transport with the phase-space formalism

Quantum modeling is becoming a crucial aspect in nanoelectronics research in perspective of analog and digital applications. Devices like interband tunneling diodes or graphene sheets are examples of solid state structures that are receiving a great importance in the modern nanotechnology for high-speed and miniaturized systems. Differing from the usual transport where the electronic current flows within a single band, the remarkable feature of such solid state structures is the possibility to achieve a sharp coupling among states belonging to different bands. As a consequence, the single band transport or the classical phase-space description of the charge motion based on the Boltzmann equation are not longer accurate. Moreover, in a crystal where the effective Hamiltonian is expressed by a partially diagonalized basis (e. g. in graphene or in semiconductors), the usual definitions of the macroscopic quantities, as for example the mean velocity or the particle density, no longer apply. The theory of Berry phases offers an elegant explanation of this effect in terms of the intrinsic curvature of the perturbed band.

Different approaches have been proposed to achieve a full quantum description of electron transport where the interaction among the different bands can be included. Among them, the phase-space formulation of quantum mechanics based on the concept of “Wigner-Weyl quantization”, offers a framework in which the quantum phenomena can be described with a classical language and the question of the quantum-classical correspondence can be directly investigated. In this contribution, an extension of the original Wigner-Weyl theory based on a suitable projection procedure, is presented. The applications of this formalism span among different subjects: the multi-band transport and applications to nano-devices, the infinite- order 􏰀-approximations of the motion and the characterization of a system in terms of Berry phases or, more generally, the representation of a quantum system as a Riemann manifold with a suitable connection. Furthermore, some asymptotic procedures devised for the approx- imation of the quantum Wigner-Weyl solution have shown a very attractive connection with the Dyson-Feynmann theory of the particle interaction, which allows us to describe quantum transition by means of an effective Boltzmann process.


Guowei Wei, Michigan State

Variational multiscale models for biomolecular systems

A major feature of biological science in the 21st Century will be its transition from a phenomenological and descriptive discipline to a quantitative and predictive one. Revolutionary opportunities have emerged for mathematically driven advances in biological research. However, the emergence of complexity in self-organizing biological systems poses fabulous challenges to their quantitative description because of the excessively high dimensionality. A crucial question is how to reduce the number of degrees of freedom, while returning the fundamental physics in complex biological systems. This talk focuses on a new variational multiscale paradigm for biomolecular systems. Under the physiological condition, most biological processes, such as protein folding, ion channel transport and signal transduction, occur in water, which consists of 65-90 percent of human cell mass. Therefore, it is desirable to describe membrane protein by discrete atomic and/or quantum mechanical variables; while treating the aqueous environment as a dielectric or hydrodynamic continuum. I will discuss the use of differential geometry theory of surfaces for coupling microscopic and macroscopic scales on an equal footing. Based on the variational principle, we derive the coupled Poisson- Boltzmann, Nernst-Planck (or Kohn-Sham), Laplace-Beltrami and Navier-Stokes equations for the structure, dynamics and transport of ion-channel systems. As a consistency check, our models reproduce appropriate solvation models at equilibrium. Moreover, our model predictions are intensively validated by experimental measurements. Mathematical challenges include the well-posedness and numerical analysis of coupled partial differential equations (PDEs) under physical and biological constraints, lack of maximum-minimum principle, effectiveness of the multiscale approximation, and the modeling of more complex biomolecular phenomena. References  Guo-Wei Wei, Differential geometry based multiscale models, Bulletin of Mathematical Biology, 72, 1562-1622, (2010). http://www.springerlink.com/content/8303641145x84470/fulltext.pdf  Zhan Chen, Nathan Baker and Guo-Wei Wei, Differential geometry based solvation model I: Eulerian formulation, Journal of Computational Physics, 229, 8231-8258 (2010). http://math.msu.edu/~wei/paper/p141.pdf  Qiong Zheng and Guo-Wei Wei, Poisson-Boltzmann-Nernst-Planck model. Journal of Chemical Physics, 134 (19), 194101, (2011). http://jcp.aip.org/resource/1/jcpsa6/v134/i19/p194101_s1


George Hagedorn, Virginia Tech

Time Dependent Semiclassical Quantum Dynamics: Analysis and Numerical Algorithms

We begin with some elementary comments about time-dependent quantum mechanics and the role of Planck's constant. We then describe several mathematical results about approximate solutions to the Schr\"odinger equation for small values of the Planck constant. Finally, we discuss numerical difficulties of semiclassical quantum dynamics and algorithms that have recently been developed, including some work in progress.


Qiang Deng, UW-Madison

TBA

TBA


Ray Pierrehumbert, U of Chicago

TBA

TBA


Jianfeng Lu, Courant Institute

TBA

TBA


Anne Shiu, U of Chicago

TBA

TBA


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