Related papers: Electric field gradient in accurate quantum chemic…
The interrelationship between a material's structure and its properties lies at the heart of materials-related research. Finding how the changes of one affect the other is of primary importance in theoretical and computational materials…
Atomic electrons are sensitive to the properties of the nucleus they are bound to, such as nuclear mass, charge distribution, spin, magnetization distribution, or even excited level scheme. These nuclear parameters are reflected in the…
In this work, we reexamine the Dailey-Townes model by systematically investigating the electric field gradient (EFG) in various chlorine compounds, dihalogens, and the uranyl ion. Through the use of relativistic molecular calculations and…
The interaction between carbon nanostructures like quantum dots and radiation can generate different effects inside the nanomaterial, with the use of computational methods such effects can be predicted and optimize the material allowing a…
Existing molecular machine learning force fields (MLFFs) generally focus on the learning of atoms, molecules, and simple quantum chemical properties (such as energy and force), but ignore the importance of electron density (ED) $\rho(r)$ in…
The interaction between electronic and nuclear spins in the presence of external magnetic fields can be described by a spin Hamiltonian, with parameters obtained from first principles, electronic structure calculations. We describe an…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
Understanding the effect of electric fields on the physical and chemical properties of two-dimensional (2D) nanostructures is instrumental in the design of novel electronic and optoelectronic devices. Several of those properties are…
In this viewpoint article, we discuss the electric properties of the medium around neurons, which are important to correctly interpret extracellular potentials or electric field effects in neural tissue. We focus on how these electric…
The electrical field gradient (EFG), measured e.g. in perturbed angular correlation (PAC) experiments, gives particularly useful information about the interaction of probe atoms like 111In / 111Cd with other defects. The interpretation of…
We show how to describe the coupling of electrons to non-uniform magnetic fields in the framework of the widely used norm-conserving pseudopotential appro ximation for electronic structure calculations. Our derivation applies to magnetic…
We present a unified variational treatment of the electric quadrupole (E2) matrix elements, Einstein coefficients, and line strengths for general open-shell diatomic molecules in the general purpose diatomic code \Duo. Transformation…
This review presents a concise, yet comprehensive discussion on the evolution of theoretical methods employed to determine the ground and excited states of molecules in weak and strong magnetic fields. The weak-field cases have been studied…
The prediction of the electric field (E-field) plays a crucial role in monitoring radiofrequency electromagnetic field (RF-EMF) exposure induced by cellular networks. In this paper, a deep learning framework is proposed to predict E-field…
The electric-field effect on the electronic and magnetic properties of triangular and hexagonal graphene quantum rings with zigzag edge termination is investigated by means of the single-band tight-binding Hamiltonian and the mean-field…
An attempt is made to bypass spectral analysis and fit internal coordinates of radicals directly to experimental liquid- and solid-state electron spin resonance (ESR) spectra. We take advantage of the recently introduced large-scale spin…
According to the Schiff theorem, the atomic electrons completely screen the atomic nucleus from an external static electric field. However, this is not the case if the field is time-dependent. Electronic orbitals in atoms either shield the…
High-fidelity electron microscopy simulations required for quantitative crystal structure refinements face a fundamental challenge: while physical interactions are well-described theoretically, real-world experimental effects are…
Heavy even-even nuclei exhibit low-energy collective excitations that are separated in scale from the microscopic (fermion) degrees of freedom. This separation of scale allows us to approach nuclear vibrations within an effective field…
We present an Effective Field Theory (EFT) formalism which describes the dynamics of non-relativistic extended objects coupled to gravity. The formalism is relevant to understanding the gravitational radiation power spectra emitted by…