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Synchrotron processes, the radiative processes associated with the interaction of energetic charged particles with magnetic field, are of interest in many areas in astronomy, from the interstellar medium to extreme environments near compact…
In this paper, a new python package (optipoly) is described that solves box-constrained optimization problem over multivariate polynomial cost functions. The principle of the algorithm is described before its performance is compared to…
We present a comprehensive study of the thermodynamic properties of the three-dimensional fermionic Hubbard model, with application to cold fermionic atoms subject to an optical lattice and a trapping potential. Our study is focused on the…
We calculate thermodynamic quantities of HP lattice proteins by means of a multicanonical chain growth algorithm that connects the new variants of the Pruned-Enriched Rosenbluth Method (nPERM) and flat histogram sampling of the entire…
We develop a new three-dimensional time-dependent radiative transfer code, TRINITY (Time-dependent Radiative transfer In Near-Infrared TomographY), for in-vivo diffuse optical tomography (DOT). The simulation code is based on the design of…
We present the public release of EXP, a basis function expansion C++ library and Python package for running N-body galactic simulations and dynamical discovery. EXP grew out of the need for methodology that seamlessly connects theoretical…
We present NPTFit, an open-source code package, written in python and cython, for performing non-Poissonian template fits (NPTFs). The NPTF is a recently-developed statistical procedure for characterizing the contribution of unresolved…
QMKPy provides a Python framework for modeling and solving the quadratic multiple knapsack problem (QMKP). It is primarily aimed at researchers who develop new solution algorithms for the QMKP. QMKPy therefore mostly functions as a testbed…
We present methods for generating computationally simple parameter-free pair potentials useful for solids, liquids and plasma at arbitrary temperatures. They successfully treat warm-dense matter (WDM) systems like carbon or silicon with…
Isotope thermometry, widely used to measure the temperature of a hot nuclear system formed in energetic nuclear collisions, is examined in the light of S-matrix approach to the nuclear equation of state of disassembled nuclear matter.…
We introduce FDApy, an open-source Python package for the analysis of functional data. The package provides tools for the representation of (multivariate) functional data defined on different dimensional domains and for functional data that…
Recent developments in many-body potential energy representation via deep learning have brought new hopes to addressing the accuracy-versus-efficiency dilemma in molecular simulations. Here we describe DeePMD-kit, a package written in…
Spectral line observations encode a wealth of information. A key challenge, therefore, lies in the interpretation of these observations in terms of models to derive the physical and chemical properties of the astronomical environments from…
We have developed a new method for evaluating the specific heat of lattice spin systems. It is based on the knowledge of high-temperature series expansions, the total entropy of the system and the low-temperature expected behavior of the…
Generating photos satisfying multiple constraints find broad utility in the content creation industry. A key hurdle to accomplishing this task is the need for paired data consisting of all modalities (i.e., constraints) and their…
TeNPy (short for 'Tensor Network Python') is a python library for the simulation of strongly correlated quantum systems with tensor networks. The philosophy of this library is to achieve a balance of readability and usability for…
We present a multi-level delumping method suitable for thermal enhanced oil recovery processes, for which hydrocarbon components are vaporized under high temperatures, move downstream in the gas phase and condense back to the liquid phase.…
Transition to thermal equilibrium in a uniformly heated two-dimensional harmonic triangular lattice with nearest neighbor interactions is investigated. Initial conditions, typical for molecular dynamics simulations, are considered.…
Thermodynamic integration (TI) offers a rigorous method for estimating free-energy differences by integrating over a sequence of interpolating conformational ensembles. However, TI calculations are computationally expensive and typically…
Computer simulation has become one of the most important tools in scientific research in many disciplines. Benefiting from the dynamical trajectories regulated by versatile interatomic interactions, various material properties can be…