Related papers: Improved initial guess for minimum energy path cal…
Due to critical environmental issues, the power systems have to accommodate a significant level of penetration of renewable generation which requires smart approaches to the power grid control. Associated optimal control problems are…
In this paper, a new fast algorithm for path planning and a collision prediction framework for two dimensional dynamically changing environments are introduced. The method is called Time Distance (TD) and benefits from the space-time space…
It is now established that nuclear quantum motion plays an important role in determining water's hydrogen bonding, structure, and dynamics. Such effects are important to include in density functional theory (DFT) based molecular dynamics…
We introduce a rapid, accurate framework for computing atomic migration barriers in crystals by combining universal machine learning force fields (MLFFs) with 3D potential energy surface sampling and interpolation. Our method suppresses…
One of the primary goals of coastal water quality monitoring is to characterize spatial variation. Generally, this monitoring takes place at a limited number of fixed sampling points. The alternative sampling methodology explored in this…
Narrow passage path planning is a prevalent problem from industrial to household sites, often facing difficulties in finding feasible paths or requiring excessive computational resources. Given that deep penetration into the environment can…
Phase equilibrium calculation, also known as flash calculation, plays significant roles in various aspects of petroleum and chemical industries. Since Michelsen proposed his milestone studies in 1982, through several decades of development,…
We present a novel optimised design for a source of cold atomic cadmium, compatible with continuous operation and potentially quantum degenerate gas production. The design is based on spatially segmenting the first and second-stages of…
An infinite projected entangled-pair state (iPEPS) is a variational tensor network ansatz for 2D wave functions in the thermodynamic limit where the accuracy can be systematically controlled by the bond dimension $D$. We show that for the…
A new approach to the static route planning problem, based on a multi-staging concept and a \emph{scope} notion, is presented. The main goal (besides implied efficiency of planning) of our approach is to address---with a solid theoretical…
This work presents a highly optimized computational framework for the Discrete Dipole Approximation, a numerical method for calculating the optical properties associated with a target of arbitrary geometry that is widely used in…
Battery-less technology evolved to replace battery usage in space, deep mines, and other environments to reduce cost and pollution. Non-volatile memory (NVM) based processors were explored for saving the system state during a power failure.…
Identifying low-energy adsorption geometries on catalytic surfaces is a practical bottleneck for computational heterogeneous catalysis: the difficulty lies not only in the cost of density functional theory (DFT) but in proposing initial…
We report a new algorithm for constructing pathways between local minima that involve a large number of intervening transition states on the potential energy surface. A significant improvement in efficiency has been achieved by changing the…
Nonlinear dimensionality reduction methods have demonstrated top-notch performance in many pattern recognition and image classification tasks. Despite their popularity, they suffer from highly expensive time and memory requirements, which…
The problem of mixed static and dynamic obstacle avoidance is essential for path planning in highly dynamic environment. However, the paths formed by grid edges can be longer than the true shortest paths in the terrain since their headings…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
Instanton theory is an established method to calculate rate constants of chemical reactions including atom tunneling. Technical and methodological improvements increased its applicability. Still, a large number of energy and gradient…
A general set of methods is presented for calculating chemical potentials in solid and liquid mixtures using {\em ab initio} techniques based on density functional theory (DFT). The methods are designed to give an {\em ab initio} approach…
How systems transit between different stable states under external perturbation is an important practical issue. We discuss here how a recently-developed energy optimization method for identifying the minimal disturbance necessary to reach…