Related papers: DoNOF 2.0: A modern Open-Source Electronic Structu…
The correct description of nondynamic correlation by electronic structure methods not belonging to the multireference family is a challenging issue. The transition of $D_{2h}$ to $D_{4h}$ symmetry in H$_4$ molecule is among the most simple…
We are reinvestigating the hyperfine structure of sodium using a fully relativistic multiconfiguration approach. In the fully relativistic approach, the computational strategy somewhat differs from the original nonrelativistic counterpart…
This work combines for the first time ab initio molecular dynamics (AIMD) within the Born-Oppenheimer approximation, with a global natural orbital functional (GNOF), an approximate functional of the one-particle reduced density matrix. The…
The venerable NOD2 data reduction software package for single-dish radio continuum observations, developed for use at the 100-m Effelsberg radio telescope, has been successfully applied over many decades. Modern computing facilities call…
We introduce natural atomic orbitals as the local projector to define the correlated subspace for DFT + DMFT (density functional theory plus dynamical mean-field theory) calculation. The natural atomic orbitals are found to be stably…
Integrable dynamical systems play an important role in many areas of science, including accelerator and plasma physics. An integrable dynamical system with $n$ degrees of freedom (DOF) possesses $n$ nontrivial integrals of motion, and can…
Solving partial differential equations (PDEs) efficiently is essential for analyzing complex physical systems. Recent advancements in leveraging deep learning for solving PDE have shown significant promise. However, machine learning…
NIMASTEP is a dedicated numerical software developed by us, which allows one to integrate the osculating motion (using cartesian coordinates) in a Newtonian approach of an object considered as a point-mass orbiting a homogeneous central…
We present an efficient algorithm for motion planning and control of a robot system with a high number of degrees-of-freedom. These include high-DOF soft robots or an articulated robot interacting with a deformable environment. Our approach…
Numerical simulations are essential tools to evaluate the solution of the wave equation in complex settings, such as three-dimensional (3D) domains with heterogeneous properties. However, their application is limited by high computational…
PINGSoft, is a set of IDL routines designed to visualise, manipulate, and analyse integral field spectroscopy (IFS) data regardless of the original instrument and spaxel shape. PINGSoft 2 is a relatively major upgrade with respect to the…
We present an open-shell frozen natural orbital (FNO) approach, which utilizes the second-order Z-averaged perturbation theory (ZAPT2), to reduce the restricted opten-shell Hartree-Fock virtual space size with controllable accuracy. Our…
Time-dependent orbital-free DFT is an efficient method for calculating the dynamic properties of large scale quantum systems due to the low computational cost compared to standard time-dependent DFT. We formalize this method by mapping the…
Favorably scaling numerical time-dependent many-electron techniques such as time-dependent density functional theory (TDDFT) with adiabatic exchange-correlation potentials typically fail in capturing highly correlated electron dynamics. We…
This work presents an updated version of the previously released freeware MAN (Modal Analysis of Nanoresonators) [Comput Phys Commun 284, 108627 (2023)], a software package designed to efficiently compute and normalize quasinormal modes…
Context: Planet-disk interactions play a crucial role in the understanding of planet formation and disk evolution. There are multiple numerical tools available to simulate these interactions, including the often-used FARGO code and its…
Evaluation of relativistic molecular integrals over exponential-type spinor orbitals require using the relativistic auxiliary functions in prolate spheroidal coordinates. They have derived recently by the author [Physical Review E 91,…
Differentiable programming has facilitated numerous methodological advances in scientific computing. Physics engines supporting automatic differentiation have simpler code, accelerating the development process and reducing the maintenance…
In this work, the required algebra to employ the resolution of the identity approximation within Piris Natural Orbital Functional (PNOF) is developed, leading to an implementation named DoNOF-RI. The arithmetic scaling is reduced from…
Version 14 of XtalOpt, an evolutionary multi-objective global optimization algorithm for crystal structure prediction, is now available for download from its official website https://xtalopt.github.io, and the Computer Physics…