Related papers: Atomic charges for modeling metal-organic framewor…
Surface energies of metal-based systems are important for determining the Wulff-constructed shapes of metal nanoparticles and understanding the stability. We have developed a coordination number-based model to predict the total energy of…
The nuclear time-dependent density functional theory (TDDFT) is a tool of choice for describing various dynamical phenomena in atomic nuclei. In a recent study, we reported an extension of the framework - the multiconfigurational TDDFT…
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…
The dispersion component of the van der Waals (vdW) interaction in low-dimensional metals is known to exhibit anomalous "Type-C non-additivity" [Int. J. Quantum Chem. 114, 1157 (2014)]. This causes dispersion energy behavior, at…
We propose a general method for constructing system-dependent basis functions for correlated quantum chemical calculations. Our construction combines features from several traditional approaches: plane waves, localized basis functions, and…
The prediction of material structure from chemical composition has been a long-standing challenge in natural science. Although there have been various methodological developments and successes with computer simulations, the prediction of…
We study alchemical atomic energy partitioning as a method to estimate atomisation energies from atomic contributions which are defined in physically rigorous and general ways through use of the uniform electron gas as a joint reference. We…
Covalent-organic frameworks (COFs) are intriguing platforms for designing functional molecular materials. Here, we present a computational study based on van der Waals dispersion-corrected hybrid density functional theory (DFT-D) to design…
Machine Learning (ML) techniques are revolutionizing the way to perform efficient materials modeling. Nevertheless, not all the ML approaches allow for the understanding of microscopic mechanisms at play in different phenomena. To address…
Metal-organic frameworks (MOFs) are a family of materials that have high porosity and structural tunability and hold great potential in various applications, many of which requiring a proper understanding of the thermal transport…
High precision atomic data is indispensable for experiments involving studies of fundamental interactions, astrophysics, atomic clocks, plasma science, and others. We develop new parallel atomic structure codes and explore the difficulties…
We develop a computational method for evaluating the damping of vibrational modes in mono-atomic metallic chains suspended between bulk crystals under external strain. The damping is due to the coupling between the chain and contact modes…
Understanding how specific components of the nuclear interaction shape observable properties of atomic nuclei remains a central challenge in nuclear structure research. While previous studies have focused on bulk observables such as nuclear…
Coupled Maxwell and time-dependent orbital-free calculations are implemented and tested to describe the interaction of electromagnetic waves and matter. The currents and induced fields predicted by the orbital-free calculations are compared…
Jamming is a phenomenon shared by a wide variety of systems, such as granular materials, foams, and glasses in their high density regime. This has motivated the development of a theoretical framework capable of explaining many of their…
In some insulators, corner charges are fractionally quantized, due to the topological invariant called a filling anomaly. The previous theories of fractional corner charges have been mostly limited to two-dimensional systems. In three…
Comparative study of topological charge is performed. Topological charges are measured by a cloverleaf operator on smoothed gauge configurations. Various types of smoothing techniques are employed. Agreement of topological charges in…
Interfering electrons in a mesoscopic ring are irradiated with both classical and nonclassical microwaves. The average intensity of the charges is calculated as a function of time and it is found that it depends on the nature of the…
An electronically variational approach to the calculation of atomic hyperfine structure transition energies under the influence of static external electric fields is presented. The method avoids the calculation of intermediate atomic states…
The effect of fixed discrete colloidal charges in the primitive model is investigated for spherical macroions. Instead of considering a central bare charge, as it is traditionally done, we distribute \textit{discrete} charges randomly on…