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

A theory for the coupling constants between spin polarized degenerate fermionic atoms is developed for the case of atoms confined to a quasi one-dimensional harmonic trap. Exploiting the presence of the Fermi edge and the large number of…

Single parameter estimation is known to benefit from extreme sensitivity to parameter changes in quantum critical systems. However, the simultaneous estimation of multiple parameters is generally limited due to the incompatibility arising…

Spectroscopic properties of molecules holds great importance for the description of the molecular response under the effect of an UV/Vis electromagnetic radiation. Computationally expensive ab initio (e.g. MultiConfigurational SCF, Coupled…

The density-functional based symmetry-adapted perturbation theory [SAPT(DFT)] has been applied to the argon, krypton, and benzene dimers. It is shown that--at a small fraction of computational costs--SAPT(DFT) can provide similar accuracies…

The deviation of the electron density around the nuclei from spherical symmetry determines the electric field gradient (EFG), which can be measured by various types of spectroscopy. Nuclear Quadrupole Resonance (NQR) is particularly…

Inspired by the synthesis of XB3C3 (X= Sr, La) compounds in the bipartite sodalite clathrate structure, density functional theory (DFT) calculations are performed on members of this family containing up to two different metal atoms. A…

The representations of a compound, called "descriptors" or "features", play an essential role in constructing a machine-learning model of its physical properties. In this study, we adopt a procedure for generating a systematic set of…

We demonstrate a machine learning-based approach which predicts the properties of crystal structures following relaxation based on the unrelaxed structure. Use of crystal graph singular values reduces the number of features required to…

Semi-empirical quantum models such as Density Functional Tight Binding (DFTB) are attractive methods for obtaining quantum simulation data at longer time and length scales than possible with standard approaches. However, application of…

Rydberg atoms provide a powerful platform for exploring strongly interacting quantum systems, both in free space and in structured electromagnetic environments, with growing applications in quantum technology. Accurately modeling their…

This paper introduces a new structural phase field crystal (PFC) type model that expands the PFC methodology to a wider class of structurally complex crystal structures than previously possible. Specifically, our new approach allows for…

Despite the 300% systematic theoretical uncertainty associated with extracting qhat using current energy loss models due to the collinear approximation, and despite the uncertainties in the initial geometry and corrections due to the…

Robust and efficient interpretation of QSAR methods is quite useful to validate AI prediction rationales with subjective opinion (chemist or biologist expertise), understand sophisticated chemical or biological process mechanisms, and…

Except for small molecules, it is impossible to solve many electrons systems without imposing severe approximations. If the configuration interaction approaches (CI) or Coupled Clusters techniques \cite{FuldeBook} are applicable for…

A long-distance effective theory of hydrogen-like atoms, dubbed the relativistic Ritz approach was recently introduced and some its theoretical consequences were explored. In this article, the relativistic Ritz approach is used to fit…

Relativistic energy density functionals (REDF) provide a complete and accurate, global description of nuclear structure phenomena. A modern semi-empirical functional, adjusted to the nuclear matter equation of state and to empirical masses…

Density Functional Theory (DFT) calculations have been widely used to predict the activity of catalysts based on the free energies of reaction intermediates. The incorporation of the state of the catalyst surface under the electrochemical…

Appropriately identifying and treating molecules and materials with significant multi-reference (MR) character is crucial for achieving high data fidelity in virtual high throughput screening (VHTS). Nevertheless, most VHTS is carried out…

Dynamical quasiparticle properties are determined from lattice QCD along the line of the Peshier model for the running strong coupling constant in case of three light flavors. By separating time-like and space-like quantities in the number…

Fine-grained spectral properties of quantum Hamiltonians, including both eigenvalues and their multiplicities, provide useful information for characterizing many-body quantum systems as well as for understanding phenomena such as…