Related papers: mqdtfit: A collection of Python functions for empi…
Multichannel Quantum Defect Theory (MQDT) is shown to be capable of producing quantitatively accurate results for low-energy atom-molecule scattering calculations. With a suitable choice of reference potential and short-range matching…
The analysis of experimental results with Python often requires writing many code scripts which all need access to the same set of functions. In a common field of research, this set will be nearly the same for many users. The qspec Python…
Multichannel quantum defect theory (MQDT) can provide an efficient alternative to full coupled-channel calculations for low-energy molecular collisions. However, the efficiency relies on interpolation of the Y matrix that encapsulates the…
A complete and rigorously validated open-source Python framework to automate point defect calculations using density functional theory has been developed. The framework provides an effective and efficient method for defect structure…
We show that multichannel quantum defect theory (MQDT) can be applied successfully as an efficient computational method for cold molecular collisions in Li+NH, which has a deep and strongly anisotropic interaction potential. In this…
We present a general formulation of multichannel quantum-defect theory (MQDT) for anisotropic long-range potentials. The theory unifies the treatment of atomic and molecular interactions of all types, and greatly expands the set of…
The parameterization of simulation-based models is a central yet laborious task in computational chemistry and physics, often driven by human intuition and manual iteration. Automating this task necessitates the definition of suitable…
Point defects have a strong impact on the performance of semiconductor and insulator materials used in technological applications, spanning microelectronics to energy conversion and storage. The nature of the dominant defect types, how they…
We present a quantum theory of ion-atom interaction that is applicable at energies comparable to or smaller than the atomic hyperfine splitting and takes proper account of the effects of identical nuclei. The theory reveals the subtlety and…
We present PyCDFT, a Python package to compute diabatic states using constrained density functional theory (CDFT). PyCDFT provides an object-oriented, customizable implementation of CDFT, and allows for both single-point…
As a physically motivated and computationally simple model for cold atomic and molecular collisions, the multichannel quantum defect theory (MQDT) with frame transformation (FT) formalism provides an analytical treatment of scattering…
Defects are a universal feature of crystalline solids, dictating the key properties and performance of many functional materials. Given their crucial importance yet inherent difficulty in measuring experimentally, computational methods…
Understanding and predicting the thermodynamic properties of point defects in semiconductors and insulators would greatly aid in the design of novel materials and allow tuning the properties of existing ones. As a matter of fact,…
Quantum defect theory is applied to (time-dependent) density-functional calculations of Rydberg series for closed shell atoms: He, Be, and Ne. The performance and behavior of such calculations is much better quantified and understood in…
Model calculations of nuclear properties are peformed using quantum computing algorithms on simulated and real quantum computers. The models are a realistic calculation of deuteron binding based on effective field theory, and a simplified…
With increasing commercial availability of quantum information processing devices the need for testing them efficiently for their specified functionality will arise. Complete quantum channel characterization is out of the question for…
This is the manual of the first version of QEDtool, an object-oriented Python package that performs numerical quantum electrodynamics calculations, with focus on full state reconstruction in the internal degrees of freedom, correlations and…
Quantum circuits constructed from Josephson junctions and superconducting electronics are key to many quantum computing and quantum optics applications. Designing these circuits involves calculating the Hamiltonian describing their quantum…
Nonlinear Optical Spectroscopy is a well-developed field with theoretical and experimental advances that have aided multiple fields including chemistry, biology and physics. However, accurate quantum dynamical simulations based on model…
We recently proposed a method coupling quantum mechanics (QM) methods and molecular density functional theory (MDFT) to describe mixed quantum-classical systems [J. Chem. Phys. 161, 014113 (2024)]. This approach is particularly appropriate…