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In this review, we present some advanced algorithms and programs used in our scientific school with short description of types of astrophysical systems, which we study. However, we discuss mainly mathematical methods, which may be applied…
We update the capabilities of the open-knowledge software instrument Modules for Experiments in Stellar Astrophysics (MESA). The new auto_diff module implements automatic differentiation in MESA, an enabling capability that alleviates the…
In this paper, we present a new multibody physics simulation framework that utilizes the subsystem-based structure and the Alternating Direction Method of Multiplier (ADMM). The major challenge in simulating complex high degree of freedom…
ABACUS (Atomic-orbital Based Ab-initio Computation at USTC) is an open-source software for first-principles electronic structure calculations and molecular dynamics simulations. It mainly features density functional theory (DFT) and…
Multiphysics phenomena, the coupling effects involving different aspects of physics laws, are pervasive in the real world and can often be encountered when performing everyday household tasks. Intelligent agents which seek to assist or…
Astronomy is undergoing through a methodological revolution triggered by an unprecedented wealth of complex and accurate data. DAMEWARE (DAta Mining & Exploration Web Application and REsource) is a general purpose, Web-based, Virtual…
Contemporary tasks of complex system simulation are often related to the issue of uncertainty management. It comes from the lack of information or knowledge about the simulated system as well as from restrictions of the model set being…
We introduce tqix.pis, a library of tqix, for quantum dynamics simulation of spin ensembles. The library emulates a dynamic process by a quantum circuit, including initializing a quantum state, executing quantum operators, and measuring the…
In this thesis, we develop multiscale models for particle simulations in population dynamics. These models are characterised by prescribing particle motion on two spatial scales: microscopic and macroscopic. At the microscopic level, each…
Molecular simulation is a scientific tool dealing with challenges in material science and biology. This is reflected in a permanent development and enhancement of algorithms within scientific simulation packages. Here, we present…
Modern modeling languages for general physical systems, such as Modelica, Amesim, or Simscape, rely on Differential Algebraic Equations (DAE), i.e., constraints of the form f(dot{x},x,u)=0. This drastically facilitates modeling from first…
Modal synthesis is an important area of physical modeling whose exploration in the past has been held back by a large number of control parameters, the scarcity of general-purpose design tools and the difficulty of obtaining the…
The exponential growth of astronomical data collected by both ground based and space borne instruments has fostered the growth of Astroinformatics: a new discipline laying at the intersection between astronomy, applied computer science, and…
We summarize a series of numerical experiments of collisional dynamics in dense stellar systems such as globular clusters (GCs) and in weakly collisional plasmas using a novel simulation technique, the so-called Multi-particle collision…
OpenFMO framework, an open-source software (OSS) platform for Fragment Molecular Orbital (FMO) method, is extended to multi-physics simulations (MPS). After reviewing the several FMO implementations on distributed computer environments, the…
The field of astrophysics has long sought computational tools capable of harnessing the power of modern GPUs to simulate the complex dynamics of astrophysical phenomena. The Kratos Framework, a novel GPU-based simulation system designed to…
Models of complicated systems can be represented in different ways - in scientific papers, they are represented using natural language text as well as equations. But to be of real use, they must also be implemented as software, thus making…
We present examples of validating components of an astrophysical simulation code. Problems of stellar astrophysics are multi-dimensional and involve physics acting on large ranges of length and time scales that are impossible to include in…
We present SPUX - a modular framework for Bayesian inference enabling uncertainty quantification and propagation in linear and nonlinear, deterministic and stochastic models, and supporting Bayesian model selection. SPUX can be coupled to…
Creating a highly parallel and flexible discrete element software requires an interdisciplinary approach, where expertise from different disciplines is combined. On the one hand domain specialists provide interaction models between…