Related papers: mqdtfit: A collection of Python functions for empi…
Parameterization of interatomic forcefields is a necessary first step in performing molecular dynamics simulations. This is a non-trivial global optimization problem involving quantification of multiple empirical variables against one or…
$\texttt{HEPfit}$ is a flexible open-source tool which, given the Standard Model or any of its extensions, allows to $\textit{i)}$ fit the model parameters to a given set of experimental observables; $\textit{ii)}$ obtain predictions for…
We present a method which computes many-electron energies and eigenfunctions by a full configuration interaction which uses a basis of atomistic tight-binding wave functions. This approach captures electron correlation as well as atomistic…
I present a Python package developed for fitting Voigt profiles to absorption lines. The software fits multiple components for various atomic lines simultaneously allowing parameters to be tied and fixed. Moreover, the code is able to…
Multiparameter quantum estimation theory aims to determine simultaneously the ultimate precision of all parameters contained in the state of a given quantum system. Determining this ultimate precision depends on the quantum Fisher…
We present an open-source computer program written in Python language for quantum measurement and related issues. In our program, quantum states and operators, including quantum gates, can be developed into a quantum-object function…
MultiPUFFIN is a domain-informed multimodal foundation model for predicting thermophysical properties of small molecules, addressing a critical gap in chemical engineering, drug discovery, and materials science. Existing molecular…
We present a multichannel quantum-defect theory for slow atomic collisions that takes advantages of the analytic solutions for the long-range potential, and both the energy and the angular-momentum insensitivities of the short-range…
We present a multiscale quantum-defect theory based on the first analytic solution for a two-scale long range potential consisting of a Coulomb potential and a polarization potential. In its application to atomic structure, the theory…
One of the potential applications of a quantum computer is solving quantum chemical systems. It is known that one of the fastest ways to obtain somewhat accurate solutions classically is to use approximations of density functional theory.…
Accurate prediction of muon hyperfine constants is useful for interpreting muon spin spectroscopy data, yet standard methods such as density functional theory (DFT) compute muon-electron pair density functions, and thus hyperfine constants,…
BiFold calculates the density-dependent (DDM3Y$n$, BDM3Y$n$, CDM3Y$n$) or independent double folded potentials between two colliding spherical nuclei. It is written in a Python package form to give the ability to use the potentials directly…
Nuclear density functional theory (DFT) is the only microscopic, global approach to the structure of atomic nuclei. It is used in numerous applications, from determining the limits of stability to gaining a deep understanding of the…
bayesian_pyhf is a Python package that allows for the parallel Bayesian and frequentist evaluation of multi-channel binned statistical models. The Python library pyhf is used to build such models according to the HistFactory framework and…
We show how thermodynamic properties of molecular models can be computed over a large, multidimensional parameter space by combining multistate reweighting analysis with a linear basis function approach. This approach reduces the…
We investigate the problem of determining the parameters that describe a quantum channel. It is assumed that the users of the channel have at best only partial knowledge of it and make use of a finite amount of resources to estimate it. We…
Quantum parameter estimation promises a high-precision measurement in theory, however, how to design the optimal scheme in a specific scenario, especially under a practical condition, is still a serious problem that needs to be solved case…
Quantum many-body methods provide a systematic route to computing electronic properties of molecules and materials, but high computational costs restrict their use in large-scale applications. Due to the complexity in many-electron…
Time-dependent current-density-functional theory (TDCDFT) provides an in principle exact scheme to calculate efficiently response functions for a very broad range of applications. However, the lack of approximations valid for a range of…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…