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Precise perception of articulated objects is vital for empowering service robots. Recent studies mainly focus on point cloud, a single-modal approach, often neglecting vital texture and lighting details and assuming ideal conditions like…
A simple scheme is described for introducing the correct cusps at nuclei into orbitals obtained from Gaussian basis set electronic structure calculations. The scheme is tested with all-electron variational quantum Monte Carlo (VMC) and…
The possibility to construct and parametrize the nonbonded interactions in atomistic force fields based on the valence electron structure of molecules is explored in this paper. Three different charge distribution models using simple…
High precision atomic data is indispensable for experiments involving studies of fundamental interactions, astrophysics, atomic clocks, plasma science, and others. We develop new parallel atomic structure codes and explore the difficulties…
The Mining industry considers the deployment of MAV for autonomous inspection of tunnels and shafts to increase safety and productivity. However, mines are challenging and harsh environments that have a direct effect on the degradation of…
We present a multirotor Unmanned Aerial Vehicle control (UAV) and estimation system for supporting replicable research through realistic simulations and real-world experiments. We propose a unique multi-frame localization paradigm for…
The use of Autonomous Surface Vessels (ASVs) is growing rapidly. For safe and efficient surface auto-driving, a reliable perception system is crucial. Such systems allow the vessels to sense their surroundings and make decisions based on…
Action-angle coordinates are an essential tool for understanding the properties of the six dimensional phase space involved in orbits of stars in galactic potentials. A new method, which does not require specific knowledge of a generating…
Automatic emotion recognition (ER) has recently gained lot of interest due to its potential in many real-world applications. In this context, multimodal approaches have been shown to improve performance (over unimodal approaches) by…
Despite the great promise of machine-learning algorithms to classify and predict astrophysical parameters for the vast numbers of astrophysical sources and transients observed in large-scale surveys, the peculiarities of the training data…
Transition voltage spectroscopy (TVS) has recently been introduced as a spectroscopic tool for molecular junctions where it offers the possibility to probe molecular level energies at relatively low bias voltages. In this work we perform…
The combination of modern scientific computing with electronic structure theory can lead to an unprecedented amount of data amenable to intelligent data analysis for the identification of meaningful, novel, and predictive structure-property…
Localization of molecular orbitals finds its importance in the representation of chemical bonding (and anti-bonding) and in the local correlation treatments beyond mean-field approximation. In this paper, we generalize the intrinsic atomic…
The Virtual Element Method (VEM) is a very effective framework to design numerical approximations with high global regularity to the solutions of elliptic partial differential equations. In this paper, we review the construction of such…
Molecular orbital (MO) is one of the most fundamental concepts for molecules, relating to all branches of chemistry, while scanning tunneling microscopy (STM) has been widely recognized for its potential to measure the spatial distribution…
Active learning (AL) can drastically accelerate materials discovery; its power has been shown in various classes of materials and target properties. Prior efforts have used machine learning models for the optimal selection of physical…
We present an implementation and benchmark of new approximations in multireference algebraic diagrammatic construction theory for simulations of neutral electronic excitations and UV/Vis spectra of strongly correlated molecular systems…
We present an approach for augmenting Gaussian atomic orbitals with correct nuclear cusps. Like the atomic orbital basis set itself, and unlike previous cusp corrections, this approach is independent of the many-body method used to prepare…
We introduce a method of exploring potential energy contours in complex dynamical systems based on potentiostatic kinematics wherein the systems are evolved with minimal changes to their potential energy. We construct a simple iterative…
In parallel with the evolution of femtosecond and attosecond laser as well as free-electron laser technology, a variety of theoretical methods have been developed to describe the behavior of atoms, molecules, clusters, and solids under the…