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Compressed Sensing for Multidimensional Spectroscopy Experiments
(American Chemical Society, 2012)
Compressed sensing is a processing method that significantly reduces the number of measurements needed to accurately resolve signals in many fields of science and engineering. We develop a two-dimensional variant of ...
Application of Compressed Sensing to the Simulation of Atomic Systems
(Proceedings of the National Academy of Sciences, 2012)
Compressed sensing is a method that allows a significant reduction in the number of samples required for accurate measurements in many applications in experimental sciences and engineering. In this work, we show that ...
More Accurate and Efficient Bath Spectral Densities from Super-Resolution
(2013)
Quantum transport and other phenomena are typically modeled by coupling the system of interest to an environment, or bath, held at thermal equilibrium. Realistic bath models are at least as challenging to construct as ...
Real-Space Density Functional Theory on Graphical Processing Units: Computational Approach and Comparison to Gaussian Basis Set Methods
(American Chemical Society, 2013)
We discuss the application of graphical processing units (GPUs) to accelerate real-space density functional theory (DFT) calculations. To make our implementation efficient, we have developed a scheme to expose the data ...
Time-Dependent Density-Functional Theory in Massively Parallel Computer Architectures: The Octopus Project
(Institute of Physics, 2012)
Octopus is a general-purpose density-functional theory (DFT) code, with a particular emphasis on the time-dependent version of DFT (TDDFT). In this paper we present the ongoing efforts to achieve the parallelization of ...
Prediction of the Derivative Discontinuity in Density Functional Theory from an Electrostatic Description of the Exchange and Correlation Potential
(American Physical Society, 2011)
We propose an approach to approximate the exchange and correlation (XC) term in density functional theory. The XC potential is considered as an electrostatic potential, generated by a fictitious XC density, which is in ...
Anion Stabilization in Electrostatic Environments
(American Chemical Society, 2011)
Excess charge stabilization of molecules in metallic environments is of particular importance for fields such as molecular electronics and surface chemistry. We study the energetics of benzene and its anion between two ...
Compressed Sensing for the Fast Computation of Matrices: Application to Molecular Vibrations
(American Chemical Society (ACS), 2015)
This article presents a new method to compute matrices from numerical simulations based on the ideas of sparse sampling and compressed sensing. The method is useful for problems where the determination of the entries of a ...
Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems
(Royal Society of Chemistry (RSC), 2015)
Real-space grids are a powerful alternative for the simulation of electronic systems. One of the main advantages of the approach is the flexibility and simplicity of working directly in real space where the different fields ...