scholarly journals Computing quantum dynamics in the semiclassical regime

Acta Numerica ◽  
2020 ◽  
Vol 29 ◽  
pp. 229-401
Author(s):  
Caroline Lasser ◽  
Christian Lubich

The semiclassically scaled time-dependent multi-particle Schrödinger equation describes, inter alia, quantum dynamics of nuclei in a molecule. It poses the combined computational challenges of high oscillations and high dimensions. This paper reviews and studies numerical approaches that are robust to the small semiclassical parameter. We present and analyse variationally evolving Gaussian wave packets, Hagedorn’s semiclassical wave packets, continuous superpositions of both thawed and frozen Gaussians, and Wigner function approaches to the direct computation of expectation values of observables. Making good use of classical mechanics is essential for all these approaches. The arising aspects of time integration and high-dimensional quadrature are also discussed.

2011 ◽  
Vol 11 (3) ◽  
pp. 272
Author(s):  
Ivan Gavrilyuk ◽  
Boris Khoromskij ◽  
Eugene Tyrtyshnikov

Abstract In the recent years, multidimensional numerical simulations with tensor-structured data formats have been recognized as the basic concept for breaking the "curse of dimensionality". Modern applications of tensor methods include the challenging high-dimensional problems of material sciences, bio-science, stochastic modeling, signal processing, machine learning, and data mining, financial mathematics, etc. The guiding principle of the tensor methods is an approximation of multivariate functions and operators with some separation of variables to keep the computational process in a low parametric tensor-structured manifold. Tensors structures had been wildly used as models of data and discussed in the contexts of differential geometry, mechanics, algebraic geometry, data analysis etc. before tensor methods recently have penetrated into numerical computations. On the one hand, the existing tensor representation formats remained to be of a limited use in many high-dimensional problems because of lack of sufficiently reliable and fast software. On the other hand, for moderate dimensional problems (e.g. in "ab-initio" quantum chemistry) as well as for selected model problems of very high dimensions, the application of traditional canonical and Tucker formats in combination with the ideas of multilevel methods has led to the new efficient algorithms. The recent progress in tensor numerical methods is achieved with new representation formats now known as "tensor-train representations" and "hierarchical Tucker representations". Note that the formats themselves could have been picked up earlier in the literature on the modeling of quantum systems. Until 2009 they lived in a closed world of those quantum theory publications and never trespassed the territory of numerical analysis. The tremendous progress during the very recent years shows the new tensor tools in various applications and in the development of these tools and study of their approximation and algebraic properties. This special issue treats tensors as a base for efficient numerical algorithms in various modern applications and with special emphases on the new representation formats.


Author(s):  
Roland Winkler ◽  
Frank Klawonn ◽  
Rudolf Kruse

High dimensions have a devastating effect on the FCM algorithm and similar algorithms. One effect is that the prototypes run into the centre of gravity of the entire data set. The objective function must have a local minimum in the centre of gravity that causes FCM’s behaviour. In this paper, examine this problem. This paper answers the following questions: How many dimensions are necessary to cause an ill behaviour of FCM? How does the number of prototypes influence the behaviour? Why has the objective function a local minimum in the centre of gravity? How must FCM be initialised to avoid the local minima in the centre of gravity? To understand the behaviour of the FCM algorithm and answer the above questions, the authors examine the values of the objective function and develop three test environments that consist of artificially generated data sets to provide a controlled environment. The paper concludes that FCM can only be applied successfully in high dimensions if the prototypes are initialized very close to the cluster centres.


Author(s):  
James P. Sethna

Statistical mechanics explains the comprehensible behavior of microscopically complex systems by using the weird geometry of high-dimensional spaces, and by relying only on the known conserved quantity: the energy. Particle velocities and density fluctuations are determined by the geometry of spheres and cubes in dimensions with twenty three digits. Temperature, pressure, and chemical potential are defined and derived in terms of the volume of the high-dimensional energy shell, as quantified by the entropy. In particular, temperature is the inverse of the cost of buying energy from the rest of the world, and entropy is the currency being paid. Exercises discuss the weird geometry of high dimensions, how taste and smell measure chemical potentials, equilibrium fluctuations, and classic thermodynamic relations.


Biometrika ◽  
2019 ◽  
Vol 106 (4) ◽  
pp. 781-801 ◽  
Author(s):  
Miles E Lopes ◽  
Andrew Blandino ◽  
Alexander Aue

Summary Statistics derived from the eigenvalues of sample covariance matrices are called spectral statistics, and they play a central role in multivariate testing. Although bootstrap methods are an established approach to approximating the laws of spectral statistics in low-dimensional problems, such methods are relatively unexplored in the high-dimensional setting. The aim of this article is to focus on linear spectral statistics as a class of prototypes for developing a new bootstrap in high dimensions, a method we refer to as the spectral bootstrap. In essence, the proposed method originates from the parametric bootstrap and is motivated by the fact that in high dimensions it is difficult to obtain a nonparametric approximation to the full data-generating distribution. From a practical standpoint, the method is easy to use and allows the user to circumvent the difficulties of complex asymptotic formulas for linear spectral statistics. In addition to proving the consistency of the proposed method, we present encouraging empirical results in a variety of settings. Lastly, and perhaps most interestingly, we show through simulations that the method can be applied successfully to statistics outside the class of linear spectral statistics, such as the largest sample eigenvalue and others.


2011 ◽  
Vol 1 (1) ◽  
pp. 1-16 ◽  
Author(s):  
Roland Winkler ◽  
Frank Klawonn ◽  
Rudolf Kruse

High dimensions have a devastating effect on the FCM algorithm and similar algorithms. One effect is that the prototypes run into the centre of gravity of the entire data set. The objective function must have a local minimum in the centre of gravity that causes FCM’s behaviour. In this paper, examine this problem. This paper answers the following questions: How many dimensions are necessary to cause an ill behaviour of FCM? How does the number of prototypes influence the behaviour? Why has the objective function a local minimum in the centre of gravity? How must FCM be initialised to avoid the local minima in the centre of gravity? To understand the behaviour of the FCM algorithm and answer the above questions, the authors examine the values of the objective function and develop three test environments that consist of artificially generated data sets to provide a controlled environment. The paper concludes that FCM can only be applied successfully in high dimensions if the prototypes are initialized very close to the cluster centres.


2018 ◽  
Vol 55 (4) ◽  
pp. 1060-1077 ◽  
Author(s):  
Steven S. Kim ◽  
Kavita Ramanan

Abstract The study of high-dimensional distributions is of interest in probability theory, statistics, and asymptotic convex geometry, where the object of interest is the uniform distribution on a convex set in high dimensions. The ℓp-spaces and norms are of particular interest in this setting. In this paper we establish a limit theorem for distributions on ℓp-spheres, conditioned on a rare event, in a high-dimensional geometric setting. As part of our proof, we establish a certain large deviation principle that is also relevant to the study of the tail behavior of random projections of ℓp-balls in a high-dimensional Euclidean space.


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