Related papers: Object-oriented construction of a multigrid electr…
Multi-dimensional Fourier transforms are key mathematical building blocks that appear in a wide range of applications from materials science, physics, chemistry and even machine learning. Over the past years, a multitude of software…
Detection Transformers (DETR) are renowned object detection pipelines, however computationally efficient multiscale detection using DETR is still challenging. In this paper, we propose a Cross-Resolution Encoding-Decoding (CRED) mechanism…
We show that transport in low-dimensional carbon structures with finite concentrations of scatterers can be modeled by utilising scaling theory and effective cross sections. Our reults are based on large scale numerical simulations of…
Applied research in graph algorithms and combinatorial structures needs comprehensive and versatile software libraries. However, the design and the implementation of flexible libraries are challenging activities. Among the other problems…
We introduce our new binary tree code for neighbour search and gravitational force calculations in an N-particle system. The tree is built in a "top-down" fashion by "recursive coordinate bisection" where on each tree level we split the…
We review our recently developed electronic structure calculation methods used for the dynamics of large-scale solids or liquids with an efficient algorithm for large scale simultaneous linear equations. The electronic structure calculation…
We introduce \texttt{featom}, an open source code that implements a high-order finite element solver for the radial Schr\"odinger, Dirac, and Kohn-Sham equations. The formulation accommodates various mesh types, such as uniform or…
We introduce "Hybrid Fortran", a new approach that allows a high performance GPGPU port for structured grid Fortran codes. This technique only requires minimal changes for a CPU targeted codebase, which is a significant advancement in terms…
In this work using the density functional theory (DFT), we have studied the structural, electronic and magnetic properties of uranium dioxide with antiferromagnetic 1k-, 2k-, and 3k-order structures. Ordinary approximations in DFT, such as…
Recent work on octree-based finite-element systems has developed a multigrid solver for Poisson equations on meshes. While the idea of defining a regularly indexed function space has been successfully used in a number of applications, it…
Electronic structure calculation of atoms and molecules, in the past few decades has largely been dominated by density functional methods. This is primarily due to the fact that this can account for electron correlation effects in a…
Calculating dynamical diffraction patterns for X-ray topography and similar x-ray scattering-imaging techniques require the numerical integration of the Takagi-Taupin equations. This is usually performed with a simple second order finite…
The visual signal compression is a long-standing problem. Fueled by the recent advances of deep learning, exciting progress has been made. Despite better compression performance, existing end-to-end compression algorithms are still designed…
Structured light, light tailored in its internal degrees of freedom, has become topical in numerous quantum and classical information processing protocols. In this work, we harness the high dimensional nature of structured light modulated…
In this paper, a concept of multipurpose object detection system, recently introduced in our previous work, is clarified. The business aspect of this method is transformation of a classifier into an object detector/locator via an image…
The theorems of density functional theory (DFT) and reduced density matrix functional theory (RDMFT) establish a bijective map between the external potential of a many-body system and its electron density or one-particle reduced density…
We present a multigrid scheme for the solution of finite-element Hartree-Fock equations for diatomic molecules. It is shown to be fast and accurate, the time effort depending linearly on the number of variables. Results are given for the…
We demonstrate a method to optically map multiple modes of mechanical structures simultaneously. The fast and robust method, based on a modified phase-lock-loop, is demonstrated on a silicon nitride membrane and compared with three…
It is known that the solution of a conservative steady-state two-sided fractional diffusion problem can exhibit singularities near the boundaries. As consequence of this, and due to the conservative nature of the problem, we adopt a finite…
Discretizing an analytic function on a uniform real-space grid is often done via a straightforward collocation method. This is ubiquitous in all areas of computational physics and quantum chemistry. An example in Density Functional Theory…