相关论文: Version 2.0.0 -- M-SPARC: Matlab-Simulation Packag…
Kohn-Sham regularizer (KSR) is a differentiable machine learning approach to finding the exchange-correlation functional in Kohn-Sham density functional theory (DFT) that works for strongly correlated systems. Here we test KSR for weak…
The relationship between the exact kinetic energy density in a quantum system in the frame of Density Functional Theory and the semiclassical functional expression for the same quantity is investigated. The analysis is performed with Monte…
We present our implementation autoCAS for fully automated multi-configurational calculations, which we also make available free of charge on our webpages. The graphical user interface of autoCAS connects a general electronic structure…
A Kohn-Sham (KS) inversion determines a KS potential and orbitals corresponding to a given electron density, a procedure that has applications in developing and evaluating functionals used in density functional theory. Despite the utility…
SALMON (Scalable Ab-initio Light-Matter simulator for Optics and Nanoscience, http://salmon-tddft.jp) is a software package for the simulation of electron dynamics and optical properties of molecules, nanostructures, and crystalline solids…
This document describes our freely distributed Maple library {\sc spectra}, for Semidefinite Programming solved Exactly with Computational Tools of Real Algebra. It solves linear matrix inequalities with symbolic computation in exact…
This paper presents a MATLAB toolbox for implementing robust-to-early termination model predictive control, abbreviated as REAP, which is designed to ensure a sub-optimal yet feasible solution when MPC computations are prematurely…
The program Ortocartan for algebraic calculations in relativity has just been implemented in the Codemist Standard Lisp and can now be used under the Windows 98 and Linux operating systems. The paper describes the new facilities and…
Sparse regression codes (SPARCs) are a promising coding scheme that can approach the Shannon limit over Additive White Gaussian Noise (AWGN) channels. Previous works have proven the capacity-achieving property of SPARCs with Gaussian design…
ARC 3.0 is a modular, object-oriented Python library combining data and algorithms to enable the calculation of a range of properties of alkali and divalent atoms. Building on the initial version of the ARC library [N. \v{S}ibali\'c et al,…
M2C (Multiphysics Modeling and Computation) is an open-source software for simulating multi-material fluid flows and fluid-structure interactions under extreme conditions, such as high pressures, high temperatures, shock waves, and large…
Medical calculators are fundamental to quantitative, evidence-based clinical practice. However, their real-world use is an adaptive, multi-stage process, requiring proactive EHR data acquisition, scenario-dependent calculator selection, and…
We reconstruct a matrix product state (MPS) in reduced spaces using density matrix. This scheme applies to a MPS built on a blocked quantum lattice. Each block contains $N$ physical sites that have a local space of rank $R$. The simulation…
We announce the forthcoming public release of Version 1.1 of MGGPOD, a user-friendly suite of Monte Carlo codes built around the widely used GEANT (Version 3.21) package. MGGPOD is capable of simulating ab initio the physical processes…
This article presents new numerical simulation tools, respectively developed in Matlab and Blender softwares. Available in open-source under the GPL 3.0 license, it uses a ray-tracing/image-sources hybrid method to calculate the room…
TMAC is a toolbox written in C++11 that implements algorithms based on a set of modern methods for large-scale optimization. It covers a variety of optimization problems, which can be both smooth and nonsmooth, convex and nonconvex, as well…
Numerical simulations are a powerful tool to study quantum systems beyond exactly solvable systems lacking an analytic expression. For one-dimensional entangled quantum systems, tensor network methods, amongst them Matrix Product States…
AUTOSAR (AUTomotive Open System ARchitecture) is an open industry standard for the automotive sector. It defines the three-layered automotive software architecture. One of these layers is the application layer, where functional behaviors…
We present a new interatomic potential for solids and liquids called Spectral Neighbor Analysis Potential (SNAP). The SNAP potential has a very general form and uses machine-learning techniques to reproduce the energies, forces, and stress…
CylindricalAlgebraicDecomposition.m2 is the first implementation of Cylindrical Algebraic Decomposition (CAD) in Macaulay2. CAD decomposes space into 'cells' where input polynomials are sign-invariant. This package computes an Open CAD…