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This work presents a computer program that performs symmetry-unrestricted 3D nuclear time-dependent density function theory (DFT) calculations. The program features the augmented Lagrangian constraint in the static calculation. This allows…
Spin-based computing is emerging as a powerful approach for energy-efficient and high-performance solutions to future data processing hardware. Spintronic devices function by electrically manipulating the collective dynamics of the electron…
Time-dependent density functional theory (TDDFT) is a theory that describes the time evolution of quantum mechanical many-electron systems under the influence of external time-dependent electric and magnetic fields. INQ is a specially…
Extracting quantitative information of neuronal signals by non-invasive imaging is an outstanding challenge for understanding brain function and pathology. However, state-of-the-art techniques offer low sensitivity to deep electrical…
Study of correlation functions in AdS/CFT and in-in correlators in de Sitter space often requires the computation of Witten diagrams. Due to the complexity of evaluating radial integrals for these correlators, several indirect approaches…
In this thesis, wide-field 2D spectroscopy is employed in order to characterise the nebular properties of late-type field galaxies. The observations performed for this dissertation represent the first endeavour to obtain full 2D coverage of…
In this work, we simulate the electron dynamics in molecular systems with the Time-Dependent Density Matrix Renormalization Group (TD-DMRG) algorithm. We leverage the generality of the so-called tangent-space TD-DMRG formulation and design…
The aim of our research is to create a catalog of strong and good candidates for PRGs using existing catalogs of PRGs, develop an image-based approach with machine learning methods for the search and discovery of PRGs in a big sky survey,…
The purpose of this paper is (i) to present a generic and fully functional implementation of the density-matrix renormalization group (DMRG) algorithm, and (ii) to describe how to write additional strongly-correlated electron models and…
Monitoring progress on the United Nations Sustainable Development Goals (SDGs) is important for both academic and non-academic organizations. Existing approaches to monitoring SDGs have focused on specific data types; namely, publications…
Program slicing is a technique for simplifying programs by focusing on selected aspects of their behaviour. Current mainstream static slicing methods operate on the PDG (program dependence graph) or SDG (system dependence graph), but these…
Density functional theory (DFT) stands as a cornerstone method in computational quantum chemistry and materials science due to its remarkable versatility and scalability. Yet, it suffers from limitations in accuracy, particularly when…
We present an efficient orbital optimization procedure that combines the highly GPU accelerated, spin-adapted density matrix renormalization group (DMRG) method with the complete active space self-consistent field (CAS-SCF) approach for…
Density Matrix Renormalization Group (DMRG) or Matrix Product States (MPS) are widely acknowledged as highly effective and accurate methods for solving one-dimensional quantum many-body systems. However, the direct application of DMRG to…
"Science gateway" (SG) ideology means a user-friendly intuitive interface between scientists (or scientific communities) and different software components + various distributed computing infrastructures (DCIs) (like grids, clouds,…
We apply a friends-of-friends algorithm to an enhanced SDSS DR12 spectroscopic catalog including redshift from literature to construct a catalog of $1588~N\ge3$ compact groups of galaxies containing 5179 member galaxies and covering the…
Current-spin density functional theory (CSDFT) provides a framework to describe interacting many-electron systems in a magnetic field which couples to both spin- and orbital-degrees of freedom. Unlike in usual (spin-) density functional…
A simplified version of White's Density Matrix Renormalization Group (DMRG) algorithm has been used to find the ground state of the free particle on a tight-binding lattice. We generalize this algorithm to treat the tight-binding particle…
From a purely photometric perspective galaxies are generally decomposed into a bulge+disc system, with bulges being dispersion-dominated and discs rotationally-supported. However, recent observations have demonstrated that such a framework…
SERF magnetometers based on dense ensembles of alkali-metal spins are precision quantum sensors that hold the record of measured and projected sensitivity to magnetic fields, in the $\mu\textrm{G}-\textrm{mG}$ range. At geomagnetic fields…