相关论文: Improved sensitivity and quantification for ${}^{2…

Quantum unitary evolution typically leads to thermalization of generic interacting many-body systems. There are very few known general methods for reversing this process, and we focus on the magic echo, a radio-frequency pulse sequence…

We have investigated electronic energy band structures and partial density of states of intermetallic compounds $\textit{viz.}$ CrSi, MnSi, FeSi and CoSi, by using density functional theory (DFT). CrSi \& MnSi, FeSi and CoSi have metallic,…

In this paper we demonstrate the performance of several density-based methods in predicting the inversion of S$_1$ and T$_1$ states of a few N-heterocyclic fused ring molecules (popularly known as INVEST molecules) with an eye to identify a…

This summary of the doctoral thesis provides a comprehensive formulation of the Extended Discrete Fourier Transform (EDFT), derived directly from the Fourier integral and its orthogonality properties. The method is obtained by solving…

Nonequispaced discrete Fourier transformation (NDFT) is widely applied in all aspects of computational science and engineering. The computational efficiency and accuracy of NDFT has always been a critical issue in hindering its…

The simulation of nuclear magnetic resonance (NMR) experiments is a notoriously difficult task, if many spins participate in the dynamics. The recently established dynamic mean-field theory for high-temperature spin systems (spinDMFT)…

We apply Density Functional Theory (DFT) and the DFT+U technique to study the adsorption of transition metal porphine molecules on atomistically flat Au(111) surfaces. DFT calculations using the Perdew-Burke-Ernzerhof (PBE) exchange…

Imaginary-time time-dependent Density functional theory (it-TDDFT) has been proposed as an alternative method for obtaining the ground state within density functional theory (DFT) which avoids some of the difficulties with convergence…

We investigate the electronic properties of an exemplar transition metal impurity in an insulator, with the goal of accurately describing strongly correlated, defect states. We consider iron in aluminum nitride, a material of interest for…

Levitated macroscopic particles exhibiting quantum mechanical effects are garnering increased attention as a means for precision sensing and testing quantum mechanics. Defects in diamond, such as the nitrogen-vacancy (NV) centre possess…

We present an orbital-resolved extension of the Hubbard $U$ correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly…

The localized surface-plasmon resonances (LSPRs) of coinage-metal clusters and nanoparticles provide the basis for a great number of applications, the conception and necessary optimization of which require precise theoretical description…

Despite the variety of available computational approaches, state-of-the-art methods for calculating excitation energies such as time-dependent density functional theory (TDDFT), are computationally demanding and thus limited to moderate…

We investigate the DFT+U approach as a viable solution to describe the low-lying states of ligated and unligated iron heme complexes. Besides their central role in organometallic chemistry, these compounds represent a paradigmatic case…

Accurate modelling of redshift-space distortions (RSD) is essential for maximizing the cosmological information extracted from large galaxy redshift surveys. In preparation for the forthcoming analysis of the Euclid spectroscopic data, we…

We present a comparative electronic structure study using DFT and various beyond-DFT (DFT+$U$, $G_0W_0$, DFT+DMFT) methods for ferromagnetic Iron (Fe) to find better approach for describing the spectral properties of correlated magnetic…

Dynamical Mean-Field Theory (DMFT) has established itself as a reliable and well-controlled approximation to study correlation effects in bulk solids and also two-dimensional systems. In combination with standard density-functional theory…

Orbital-free density functional theory (OF-DFT) constitutes a computationally highly effective tool for modeling electronic structures of systems ranging from room-temperature materials to warm dense matter. Its accuracy critically depends…

This paper introduces a quantum-inspired denoising framework that integrates the Quantum Fourier Transform (QFT) into classical audio enhancement pipelines. Unlike conventional Fast Fourier Transform (FFT) based methods, QFT provides a…

The density functional theory (DFT)+$U$ method is a pragmatic and effective approach for calculating the ground-state properties of strongly-correlated systems, and linear response calculations are widely used to determine the requisite…