相关论文: A Conceptual DFT Approach Towards Developing New Q…

Growing demand for fast charging and optimised battery designs is fuelling significant interest in electrochemical models of Li-ion batteries. However, estimating parameter values for these models remains a major challenge. In this paper, a…

For the theoretical understanding of the reactivity of complex chemical systems accurate relative energies between intermediates and transition states are required. Despite its popularity, density functional theory (DFT) often fails to…

We build a four-dimensional quaternion-parametrized conformal field theory (QCFT) using quaternion holomorphic functions as the generators of quaternionic conformal transformations. Taking the two-dimensional complex-parametrized conformal…

Atomically thin 2-dimensional heterostructures are a promising, novel class of materials with groundbreaking properties. The possiblity of choosing the many constituent components and their proportions allows optimizing these materials to…

Drug discovery remains time-consuming, labor-intensive, and expensive, often requiring years and substantial investment per drug candidate. Predicting compound-protein interactions (CPIs) is a critical component in this process, enabling…

Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…

Nuclear density functional theory (DFT) is one of the main theoretical tools used to study the properties of heavy and superheavy elements, or to describe the structure of nuclei far from stability. While on-going efforts seek to better…

Using the reactance matrix approach, we systematically develop new multichannel quantum defect theory models for the singlet and triplet S, P, D and F states of strontium based on improved energy level measurements. The new models reveal…

The theorems of density functional theory (DFT) and reduced density matrix functional theory (RDMFT) establish a bijective map between the external potential of a many-body system and its electron density or one-particle reduced density…

A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…

The Python functions distributed with this article can be used for calculating the parameters of multichannel quantum defect theory models describing excited bound states of complex atoms. These parameters are obtained by fitting a model to…

In recent years, parameterized quantum circuits have been regarded as machine learning models within the framework of the hybrid quantum-classical approach. Quantum machine learning (QML) has been applied to binary classification problems…

The QCD phase diagram at finite temperature and density has attracted considerable interest over many decades now, not least because of its relevance for a better understanding of heavy-ion collision experiments. Models provide some insight…

Parameter inference and uncertainty quantification are important steps when relating mathematical models to real-world observations, and when estimating uncertainty in model predictions. However, methods for doing this can be…

We introduce DeepDFT, a deep learning model for predicting the electronic charge density around atoms, the fundamental variable in electronic structure simulations from which all ground state properties can be calculated. The model is…

A method for first principles predictions of observed temperature-dependent NQR spectra is presented using density functional theory (DFT) and the isobaric T-dependent NQR frequencies of 35Cl and 14N nuclei are computed for the two…

Thin-film transistors (TFTs) represent a wide-spread tool to determine the charge-carrier mobility of materials. Mobilities and further transistor parameters like contact resistances are commonly extracted from the electrical…

The key features of density-functional theory (DFT) within a minimalistic implementation of quantum electrodynamics are demonstrated, thus allowing to study elementary properties of quantum-electrodynamical density-functional theory…

We show how various mathematical formalisms, specifically the catastrophe formalism and group theory, aid in the study of relevant systems in quantum optics. We describe the phase transition of the Dicke model for a finite number N of…

Computational quantum chemistry plays a critical role in drug discovery, chemical synthesis, and materials science. While first-principles methods, such as density functional theory (DFT), provide high accuracy in modeling electronic…