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First-order semidefinite programming for the two-electron treatment of many-electron atoms and molecules

David A. Mazziotti (2007)

ESAIM: Mathematical Modelling and Numerical Analysis


The ground-state energy and properties of any many-electron atom or molecule may be rigorously computed by variationally computing the two-electron reduced density matrix rather than the many-electron wavefunction. While early attempts fifty years ago to compute the ground-state 2-RDM directly were stymied because the 2-RDM must be constrained to represent an N-electron wavefunction, recent advances in theory and optimization have made direct computation of the 2-RDM possible. The constraints in...

Forced anisotropic mean curvature flow of graphs in relative geometry

Dieu Hung Hoang, Michal Beneš (2014)

Mathematica Bohemica

The paper is concerned with the graph formulation of forced anisotropic mean curvature flow in the context of the heteroepitaxial growth of quantum dots. The problem is generalized by including anisotropy by means of Finsler metrics. A semi-discrete numerical scheme based on the method of lines is presented. Computational results with various anisotropy settings are shown and discussed.

From Planck to Ramanujan : a quantum 1 / f noise in equilibrium

Michel Planat (2002)

Journal de théorie des nombres de Bordeaux

We describe a new model of massless thermal bosons which predicts an hyperbolic fluctuation spectrum at low frequencies. It is found that the partition function per mode is the Euler generating function for unrestricted partitions p ( n ). Thermodynamical quantities carry a strong arithmetical structure : they are given by series with Fourier coefficients equal to summatory functions σ k ( n ) of the power of divisors, with k = - 1 for the free energy, k = 0 for the number of particles and k = 1 for the internal energy. Low...

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