Related papers: Improved sensitivity and quantification for ${}^{2…

Ensemble Density Functional Theory (EDFT) is a generalization of ground-state Density Functional Theory (GS DFT), which is based on an exact formal theory of finite collections of a system's ground and excited states. EDFT in various forms…

We develop a generalization of the Kohn-Sham density functional theory (KS-DFT) + Hubbard $U$ (DFT+$U$) method to the excited-state regime. This has the form of Hubbard $U$ corrected linear-response time-dependent DFT, or `TDDFT+$U$'.…

Redshift-space distortions (RSD), caused by the peculiar velocities of galaxies, are a key modelling challenge in galaxy clustering analyses, limiting the scales from which cosmological information can be reliably extracted. Unlike…

DFT+U provides a convenient, cost-effective correction for the self-interaction error (SIE) that arises when describing correlated electronic states using conventional approximate density functional theory (DFT). The success of a DFT+U(+J)…

Several methods have been developed to improve the predictions of density functional theory (DFT) in the case of strongly correlated electron systems. Out of these approaches, DFT+$U$, which corresponds to a static treatment of the local…

nEDMSF aims to measure the neutron electric dipole moment ($d_n$) with unprecedented precision. In this paper we explore the experiment's sensitivity when operating with an implementation of the critical dressing method in which the angle…

Quantum-electrodynamical density-functional theory (QEDFT) provides a first-principles framework for describing materials coupled to quantized electromagnetic fields. While QEDFT has successfully captured cavity-induced modifications of…

We present a detailed experimental study of the Uhrig Dynamical Decoupling (UDD) sequence in a variety of noise environments. Our qubit system consists of a crystalline array of $^{9}$Be$^{+}$ ions confined in a Penning trap. We use an…

One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems…

Fourier Transform (FT) has been a mainstay of analytical 13C and 15N NMR. On the other hand it has been shown that Steady State Free Precession (SSFP) experiments which depart from this scheme can, under certain conditions, endow 13C and…

Machine-learning models of atomic-scale interactions achieve the accuracy of the quantum mechanical calculations on which they are trained, but at a dramatically lower computational cost. Their predictions can be made trustworthy by…

The Discrete Fourier Transform (DFT) is central to the analysis of uniformly sampled signals, yet many practical applications involve non-uniform sampling, requiring the Non-Uniform Discrete Fourier Transform (NUDFT). While quantum…

The Quasi-Frozen Spin (QFS) method was proposed by Yu. Senichev et al. in [1] as an alternative to the Frozen Spin (FS) method [2] for the search of deuteron electric dipole moment (dEDM). The QFS approach simplifies the design of the…

Various methods going beyond density-functional theory (DFT), such as DFT+U, hybrid functionals, meta-GGAs, GW, and DFT-embedded dynamical mean field theory (eDMFT), have been developed to describe the electronic structure of correlated…

To reach the next frontier in multimode nonlinear optics, it is crucial to better understand the classical and quantum phenomena of systems with many interacting degrees of freedom -- both how they emerge and how they can be tailored to…

The isotropic chemical shifts can be calculated either by full-electron configuration, or by hybrid functionals, which costs a large amount of computational resources. To save the time, DFT+U could be employed to calculate the isotropic…

Current 3D geometric molecular representations predominantly focus on discrete atomic skeletons, inherently overlooking the continuous electron density (ED) field that fundamentally governs microscopic quantum behaviors. Consequently, these…

With no direct evidence for new physics at the TeV scale, deviations from the Standard Model (SM) can be explored systematically through Effective Field Theories (EFTs) such as the Standard Model EFT (SMEFT). SMEFT extends the SM by…

Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…

Quantum sensing with solid-state systems finds broad applications in diverse areas ranging from material and biomedical sciences to fundamental physics. Several solid-state spin sensors have been developed, facilitating the ultra-sensitive…