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October 8, 2008, 10:00am-11:00am,
Lind Hall
409

Steven M. Valone (Structure-Property Relations Group, Materials
Science and Technology,
Division, Los Alamos National Laboratory, Los Alamos, NM,
Department of Physics and Astronomy, University of New Mexico,
Albuquerque, NM,
Institute for Mathematics and Its Applications, University of
Minnesota, Minneapolis, MN)

**A view of outstanding problems in density functional
theory ^{*}**

Slides: pdf

Abstract: Constrained-search density functional theory (DFT) pioneered by Levy [1] poses the problem of the theory as one of searching over subsets of Hilbert space. As such it provides a hypothetical means of constructing density-based energy functionals for use in electronic structure applications. I will illustrate the constrained-search form with simple examples [2]. Early results on continuity of the energy functional [3] and the advent of "open-system" DFT [4] will be reviewed. The construction of energy functionals will discussed in the context of the Colle-Salvetti functionals [5] that played a subtle, but important, role in the 1998 Nobel Prize in Chemistry [6]. Alternative constructions based on constrained-search DFT will be discussed. Finally topics pertaining to excitations in homogeneous electron gases and from the introduction of other constraints to DFT calculations [7,8] will be entertained.

[1] M Levy, Proc Natl Acad Sci USA **76**, 6062 (1979).

[2] SM Valone, "Vignette on Constrained-Search Density
Functional Theory," private
communication, August (2008).

[3] SM Valone, J Chem Phys **73**, 1344 (1980).

[4] JP Perdew, RG Parr, M Levy, and JL Balduz, Jr, Phys Rev
Lett **49**, 1691 (1982).

[5] R Colle and O Salvetti, Theoret Chim Acta (Berl) **37**, 329
(1975).

[6] C Lee, W Yang, and RG Parr, Phys Rev B **37**, 785 (1988).

[7] X-Y Pan, V Sahni, and L Massa, Phys Rev Lett **93**, 130401
(2004).

[8] Q Wu and T van Voorhis, Phys Rev A **72**, 024502 (2005); J
Behler, B Delley, K Reuter,
and M Scheffler, Phys Rev B **75**, 115409 (2007).

^{*}LA-UR-08-06035

October 15, 2008, 4:00pm-5:00pm,
Lind Hall
409

Dexuan Xie (Department of Mathematical
Sciences, University of Wisconsin-Milwaukee)

http://www.uwm.edu/~dxie/

**New efficient algorithms for a general blood tissue
transport-metabolism model and stiff differential equations **

Abstract: Fast algorithms for simulating mathematical models of coupled blood-tissue transport and metabolism are critical for the analysis of data on transport and reaction in tissue. This talk will introduce a general blood tissue transport-metabolism model governed by a large system of one-dimensional hyperbolic partial differential equations, and then present a new parallel algorithm for solving it. The key part of the new algorithm is to approximate the model as a group of independent ordinary differential equation (ODE) systems such that each ODE system has the same size as the model and can be integrated independently. The accuracy of the algorithm is demonstrated for solving a simple blood-tissue transport model with an analytical solution. Numerical experiments were made for a large-scale coupled blood tissue transport-metabolism model on a distributed-memory parallel computer and a shared-memory parallel computer, showing the high parallel efficiency of the algorithm.

In the second part of this talk, a well-known implicit Runge-Kutta algorithm called the Radau IIA method will be discussed, which is a favorite stiff ODE solver for the new parallel algorithm. The most time consuming part of the Radau IIA method is to solve a large scale nonlinear algebraic system of stage values. Currently, the widely-used nonlinear solver was still a simplified Newton method proposed by Liniger & Willoughby in 1970. In practice, it may suffer poor convergence problems, forcing the Radau IIA method to select too small step sizes in order to guarantee the convergence. To provide the Radau IIA method with a robust nonlinear solver, this talk will present a new simplified Newton algorithm and discuss its convergence and performance. Numerical results confirm that the new algorithm can have better convergence properties than the current one and can significantly improve the performance of the Radau IIA method.

November 12, 2008, 4:00pm-5:00pm,
Lind Hall
305

Daniel M. Chipman (Radiation
Laboratory, University of Notre Dame)

http://www.rad.nd.edu/faculty/chipman.htm

**Fermi contact interactions evaluated from hidden relations
in the Schrödinger equation**

Abstract: Fermi contact interactions between electrons and nuclei govern important properties such as the hyperfine coupling constants observed in Electron Spin Resonance Spectroscopy and the spin-spin coupling constants observed in Nuclear Magnetic Resonance Spectroscopy. But approximate wavefunctions of the kinds commonly used for molecules are generally optimized through some kind of overall energy criterion, and so may have significant errors for the electron density at position of a nucleus where the Fermi contact interaction occurs. It will be shown how hidden relations that are implicit in the Schrödinger equation allow the Fermi contact interactions to be reexpressed in terms of more global properties of the electron density. For exact wavefunctions the hidden relations would give the same results as would direct pointwise evaluation of the electron density, but for approximate wavefunctions the results may differ and in fact provide improved accuracy. The relevant equations will be derived, and numerical examples will be given that demonstrate the point. An extension to higher order will also be developed for the well-known Kato cusp condition that constrains the behavior of the wavefunction at the singularity that occurs when two particles coalesce.

December 3, 2008, 1:15pm-2:15pm,
Lind Hall
305 [note time change]

Tong Li (Department of
Mathematics,
The University of Iowa)

http://www.math.uiowa.edu/~tli/

**Stability of traveling waves in quasi-linear
hyperbolic systems with relaxation and diffusion**

Abstract: We establish the existence and the stability of traveling wave solutions of quasi-linear hyperbolic systems with both relaxation and diffusion. The traveling wave solutions are shown to be asymptotically stable against small perturbations provided that the diffusion coefficient is bounded by a constant multiple of the relaxation time. The result provides an important first step toward the understanding of the transition from stability to instability as the diffusion coefficient increases.

January 28, 2009, 1:00pm-2:00pm,
Lind Hall 305

Maurizio Persico (Dipartimento
di Chimica e Chimica Industriale
Facoltà di Scienze Matematiche, Fisiche e Naturali,
Università di Pisa)

http://perseo.dcci.unipi.it/

**Computational strategy options in tackling a problem of
molecular excited
state dynamics**

Abstract: We shall briefly introduce a particular (but typical) problem concerning the photophysical and photochemical behaviour of a class of compounds, namely azobenzene and its derivatives. We shall also motivate the goal of running computer simulations of such processes, mainly consisting in the interplay with very refined experiments and with proposals of new applications. We shall examine the computational tools currently available and we shall motivate our choices, namely, direct trajectory methods with semiempirical electronic energies and wavefunctions. We shall conclude by underlying strong and weak points of the computational approach, and by discussing the proposal of a Molecular Dynamics method based on a time-dependent force-field for excited states.

February 5, 2009, 11:15pm-12:15pm,
Lind Hall 409

Xavier Blanc (Laboratoire
Jacques-Louis Lions,
Université Pierre et Marie Curie - Paris 6)

http://www.ann.jussieu.fr/~blanc/

**Fast rotating Bose-Einstein condensates in asymmetric
harmonic traps**

Abstract: A trapped rotating Bose-Einstein condensate is described by minimizing the Gross-Pitaevskii energy with an angular momentum term. In the fast rotating regime, one can restrict the minimization space to the lowest Landau level (LLL), which is the first eigenspace of the linear part of the Hamiltonian of the system. In the case of a symmetric harmonic trap, this framework allows to recover, both analytically and numerically, the lattice of vortices of experiments. In the case of an asymmetric trap, an LLL can still be defined, but the behaviour is drastically different: the condensate has no vortex. Furthermore, contrary to the symmetric case, convergence of minimizers can be proved, and a limit profile can be computed.

February 13, 2009, 2:30pm-3:00pm,
Lind Hall 305 [Joint with the Department of
Chemical Engineering and Materials Science,
University of Minnesota.]

Alexander L. Efros (Center for
Computational Material Science, Naval Research
Laboratory)

**Surface effect on the quantum size energy levels in
semiconductor nanocrystals**

Abstract: We study the effect of the surface on the electron and hole energy level structure in spherical semiconductor nanocrystals within 8 band effective mass approximation. The surface properties are modelled by the General Boundary Conditions that allow us to exclude spurious and wing contributions to the eight band envelope function. The boundary conditions contain a surface parameter that is independent of the energy of the electronic states and should be considered as additional to the set of effective mass parameters describing the bulk semiconductor. We have shown that this parameter: (i) effects strongly the size dependence of the electron and hole quantum size energy levels, (ii) changes the symmetry of the lowest energy levels in the valence band, (iii) leads to the existence of surface localized states with energies within the forbidden gap, (iv) induces the spin-orbit splitting of the conduction band states, and (v) causes additional magnetic moment of the electrons.

February 18, 2009, 11:15am-12:15pm,
Lind Hall 409

Heinz Siedentop (Lehrstuhl für
Analysis, Ludwig-Maximilians-Universität München (LMU))

http://www.mathematik.uni-muenchen.de/%7Ehkh/

**The ground state energy of atoms: Functionals of the
one-particle-reduced density matrix and their relation to the
full
Schrödinger equation**

Abstract: To have an explicit
formula for the ground state energy (lowest
spectral point) E(Z) of the Schrödinger operator of (neutral)
atoms of atomic number Z is an elusive goal for Z>1 since it is
a matrix differential operator in 3N dimensions with
2^{z} components.

Shortly after the advent of quantum mechanics efforts were made to reduce the dimensions to 3 and the components to one. The first steps were taken by Thomas and Fermi and by Hartree and Fock. A modern version of this idea is due to Hohenberg and Kohn (density functional theory) and Gilbert (density matrix functional theory). The price to pay is to give up the linearity of the problem.

In this talk I will explain the general idea of density matrix
functional theory and show how a particular type of density
matrix functionals (Müller functional and variants thereof, see
the kick-off meeting of IMA's year on mathematics and
chemistry) can be used to get information on the asymptotic
behavior of E(Z). Among other things, we will show, that the
infimum E_{M}(Z) has the same asymptotic expansion

E_{M}(Z) = a Z^{7/3} + 1/4 Z^{2} - c Z
^{5/3}+ o(Z^{5/3})

as the quantum case.

February 25, 2009, 1:00pm-2:00pm,
Lind Hall 409

Frédéric Legoll (LAMI, Ecole
Nationale des Ponts et Chaussées (ENPC))

http://cermics.enpc.fr/~legoll/home.html

**Effective dynamics using conditional expectations**

Abstract: We consider a system
described by its position X_{t}, that
evolves according to the overdamped Langevin equation. At
equilibrium,
the statistics of X are given by the Boltzmann-Gibbs measure.
Suppose that we are only interested in some given
low-dimensional function
ξ(X) of the complete variable (the so-called reaction
coordinate).
The statistics of ξ are completely determined by the free
energy associated to this reaction coordinate. In this work, we
try
and design an effective dynamics on ξ, that is a
low-dimensional
dynamics which is a good approximation of ξ(X_{t}).
Using
conditional expectations, we build an original dynamics, whose
accuracy is supported by error estimates obtained following an
entropy-based approach. Numerical simulations will illustrate
the
accuracy of the proposed dynamics according to various
criteria.

This is joint work with T. Lelievre (ENPC and INRIA).

April 1, 2009, 11:15am-12:15pm,
Lind Hall 409

James W. Evans (Ames Laboratory -
US DOE /
Iowa State University)

http://www.ameslab.gov/pbchem/PI%20info/evans.htm

**Stochastic "interacting particle systems" models for
reaction-diffusion systems:
Non-linear kinetics, steady-state bifurcations (phase
transitions), reaction fronts **

Abstract: Traditionally, non-linear reaction kinetics and associated spatiotemporal reaction-diffusion behavior have been analyzed with mean-field rate and reaction-diffusion equations. This formulation assumes that the reactants are well-mixed, ignoring spatial correlations and fluctuations. This is akin to the mean-field Van der Waals equation of state for a fluid which has long since been surpassed by statistical mechanical treatments of phase transitions and critical phenomena. The recent USDOE Basic Science Grand Challenges report proposes an analogous sophisticated treatment of such far-from-equilibrium systems (such as chemical reactions), where the thermodynamic framework available for equilibrium systems does not apply. Here, we investigate a statistical mechanical lattice-gas or "interacting particle systems" (IPS) realization of Schloegl's 2nd model for autocatalysis. The mean-field model displays bistability between a reactive and a poisoned state. In contrast, the IPS realization exhibits a discontinuous phase transition between these states with associated metastability and nucleation phenomena. This is mostly analogous to behavior in equilibrium fluid systems. However, the IPS realization also exhibits "generic two-phase coexistence," behavior never seen in an equilibrium system.

References: Phys. Rev. Lett. 98 (2007) 050601; Phys. Rev. E 75 (2007); Physica A 387 (2008); J Stat. Phys. (2009); J. Chem. Phys. 130 (2009) 074106.

May 13, 2009, 11:15am-12:15pm,
Lind Hall 409

Frédéric Legoll (LAMI, Ecole
Nationale des Ponts et Chaussées (ENPC))

http://cermics.enpc.fr/~legoll/home.html

**Non-ergodicity of the Nosé-Hoover dynamics**

Abstract: The Nosé-Hoover dynamics is a deterministic method that is commonly used to sample the canonical Gibbs measure. This dynamics extends the physical Hamiltonian dynamics by the addition of a thermostat variable, that is coupled nonlinearly with the physical variables. The validity of the method depends on the dynamics being ergodic. It has been numerically observed for a long time that such a thermostat, applied to some model problems (including the one-dimensional harmonic oscillator), is actually not ergodic.

In this work, we first show that, for some multidimensional systems, the averaged dynamics, obtained in the limit of infinite thermostat mass, has many invariants, thus giving theoretical support for either non-ergodicity or slow ergodization. Next, in the case of one-dimensional Hamiltonian systems, we go further and prove non-ergodicity of the thermostat for large (but finite) thermostat masses.

Numerical experiments will illustrate the theoretical results.

May 14, 2009, 11:15am-12:15pm,
Lind Hall 409

Tony Lelievre (CERMICS, Ecole
Nationale des Ponts et Chaussées (ENPC))

http://cermics.enpc.fr/~lelievre/home.html

**Adaptive methods for efficient sampling. Applications in
molecular dynamics**

Abstract: One aim of molecular dynamics simulations is to sample Boltzmann-Gibbs measures associated to some potentials in high dimensional spaces, to compute macroscopic quantities (such as chemical reaction constants, or diffusions constants) by statistical means in the canonical (NVT) ensemble. Numerical methods typically rely on ergodic limits for processes solution to well-chosen stochastic differential equations (SDEs). The main difficulty comes from existence of metastable states in which the stochastic processes remain for long time: this may slow down dramatically the convergence of the ergodic limit. We present a class of adaptive importance sampling methods which enable fast exploration of the configurational space, by modifying the potential seen by the particles (the associated SDE becomes non-homogeneous and nonlinear). These methods accelerate the longtime convergence while they allow to obtain, in the longtime limit, the quantities of practical interest (the marginal law associated to the slow variables in the system). We propose a proof of convergence for some of these methods, based on entropy techniques.

References:

- T. Lelievre, M. Rousset and G. Stoltz, Computation of free energy profiles with parallel adaptive dynamics, Journal of Chemical Physics 126, 134111 (2007)

- T. Lelievre, M. Rousset and G. Stoltz, Long-time convergence of an Adaptive Biasing Force method, Nonlinearity, 21, 1155-1181 (2008)

- T. Lelievre, A general two-scale criteria for logarithmic Sobolev inequalities, to appear in Journal of Functional Analysis

May 22, 2009, 1:00pm-2:00pm,
Lind Hall 409

Gabriel Stoltz (CERMICS - ENPC)

http://www-rocq.inria.fr/MICMAC/rubrique.php3?id_rubrique=8

**Adiabatic switching for degenerate ground states **

Abstract: The Gell-Mann and Low
switching allows to transform eigenstates of an unperturbed
Hamiltonian H_{0} into eigenstates of the modified Hamiltonian
H_{0} + V. This switching can be performed when the initial
eigenstate is not degenerate, under some gap conditions with
the remainder of the spectrum. We show here how to extend this
approach to the case when the ground state of the unperturbed
Hamiltonian is degenerate. More precisely, we prove that the
switching procedure can still be performed when the initial
states are eigenstates of the finite rank self-adjoint operator
\cP_{0} V \cP_{0}, where \cP_{0} is the projection onto the
degenerate eigenspace of H_{0}.

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