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The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…

Materials Science · Physics 2009-11-07 Javier Junquera , Oscar Paz , Daniel Sanchez-Portal , Emilio Artacho

We investigate how the concepts of optimal control of measurables of a system with a time dependent Hamiltonian may be mixed with the level set technique to keep the desired entity invariant. We derive sets of equations for this purpose and…

Quantum Physics · Physics 2007-05-23 Fariel Shafee

Establishing an universal method to measure the organization of an universal system, will allow us to understand the mechanisms of functioning and organizing in general and enable us to design systems which will posses highest level of…

Adaptation and Self-Organizing Systems · Physics 2010-09-08 Georgi Y Georgiev

Materials with bespoke properties have long been identified by computational searches, and their experimental realisation is now coming within reach through autonomous laboratories. Scattering experiments are central to verifying the atomic…

Using the convex structure of positive operator value measurements and of several quantities used in quantum metrology, such as quantum Fisher information or the quantum Van Trees information, we present an efficient numerical method to…

Quantum Physics · Physics 2020-08-11 Esteban Martínez-Vargas , Carlos Pineda , Pablo Barberis-Blostein

A common goal in the study of high dimensional and complex system is to model the system by a low order representation. In this letter we propose a general approach for assessing the quality of a reduced order model for high dimensional…

Chaotic Dynamics · Physics 2010-03-02 Jie Sun , Erik M. Bollt , Takashi Nishikawa

We construct and study a class of spectral graph wavelets by analogy with Hermitian wavelets on the real line. We provide a localization result that significantly improves upon those previously available, enabling application to highly…

Functional Analysis · Mathematics 2020-10-05 Zach Gelbaum , Mathew Titus , James Watson

The problem of near-optimal distributed path planning to locally sensed targets is investigated in the context of large swarms. The proposed algorithm uses only information that can be locally queried, and rigorous theoretical results on…

Robotics · Computer Science 2015-03-19 Ishanu Chattopadhyay

General criterion for best efficiency of the interaction of a complex system with an ever-changing environment is derived. Its exclusive property, set by boundedness, is that the highly non-trivial interplay between parameters that…

Adaptation and Self-Organizing Systems · Physics 2014-03-12 Maria K. Koleva

In this paper we propose a wavelet-based methodology for estimation and variable selection in partially linear models. The inference is conducted in the wavelet domain, which provides a sparse and localized decomposition appropriate for…

Methodology · Statistics 2016-09-26 Norbert Remenyi

Quantum discrimination and estimation are pivotal for many quantum technologies, and their performance depends on the optimal choice of probe state and measurement. Here we show that their performance can be further improved by suitably…

Quantum Physics · Physics 2020-09-14 Daniel Basilewitsch , Haidong Yuan , Christiane P. Koch

This paper introduces GODDeS: a fully distributed self-organizing decision-theoretic routing algorithm designed to effectively exploit high quality paths in lossy ad-hoc wireless environments, typically with a large number of nodes. The…

Networking and Internet Architecture · Computer Science 2012-03-24 Ishanu Chattopadhyay

Wavelet theory has been well studied in recent decades. Due to their appealing features such as sparse multiscale representation and fast algorithms, wavelets have enjoyed many tremendous successes in the areas of signal/image processing…

Numerical Analysis · Mathematics 2019-09-27 Bin Han , Michelle Michelle , Yau Shu Wong

The aim of this paper is to show the usefulness of Meyer wavelets for the classical problem of density estimation and for density deconvolution from noisy observations. By using such wavelets, the computation of the empirical wavelet…

Statistics Theory · Mathematics 2009-03-27 Jeremie Bigot

We consider a hidden Markov model with multiple observation processes, one of which is chosen at each point in time by a policy---a deterministic function of the information state---and attempt to determine which policy minimises the…

Probability · Mathematics 2015-03-17 James Y. Zhao

For given computational resources, the accuracy of plasma simulations using particles is mainly held back by the noise due to limited statistical sampling in the reconstruction of the particle distribution function. A method based on…

Computational Physics · Physics 2009-09-03 Romain Nguyen van yen , Diego del-Castillo-Negrete , Kai Schneider , Marie Farge , Guangye Chen

Data-driven, machine learning (ML) models of atomistic interactions are often based on flexible and non-physical functions that can relate nuanced aspects of atomic arrangements into predictions of energies and forces. As a result, these…

Materials Science · Physics 2024-05-15 Bartosz Barzdajn , Christopher P. Race

The Dynamic Mode Decomposition has proved to be a very efficient technique to study dynamic data. This is entirely a data-driven approach that extracts all necessary information from data snapshots which are commonly supposed to be sampled…

Numerical Analysis · Mathematics 2023-02-01 Aleksandr Katrutsa , Sergey Utyuzhnikov , Ivan Oseledets

The optimal estimation of a quantum mechanical 2-state system (qubit) - with N identically prepared qubits available - is obtained by measuring all qubits simultaneously in an entangled basis. We report the experimental estimation of qubits…

Quantum Physics · Physics 2007-05-23 Th. Hannemann , D. Reiss , Ch. Balzer , W. Neuhauser , P. E. Toschek , Ch. Wunderlich

We consider the problem of identifying the most influential nodes for a spreading process on a network when prior knowledge about structure and dynamics of the system is incomplete or erroneous. Specifically, we perform a numerical analysis…

Physics and Society · Physics 2018-10-09 Şirag Erkol , Ali Faqeeh , Filippo Radicchi
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