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The computational discovery and design of zeolites is a crucial part of the chemical industry. Finding highly accurate while computationally feasible protocol for identification of hypothetical zeolites that could be targeted experimentally…
The electric dipole (E1) strength functions have been systematically calculated based on the time-dependent density functional theory (TDDFT), using the finite amplitude method and the real-time approach to the TDDFT with pairing…
The phase field crystal (PFC) method has emerged as a promising technique for modeling materials with atomistic resolution on mesoscopic time scales. The approach is numerically much more efficient than classical density functional theory…
Understanding the phase stability of elemental lithium (Li) is crucial for optimizing its performance in lithium-metal battery anodes, yet this seemingly simple metal exhibits complex polymorphism that requires proper accounting for quantum…
We have used density functional theory to calculate the anisotropic dielectric functions for ultrathin gold sheets (composed of 1, 3, 6, and 15 atomic layers). Such films are important components in nano-electromechanical systems. When…
Controlling the crystal phase and lattice mismatch of semiconductors offers a powerful route to engineer electronic and optical properties of heterostructures. As a consequence, semiconductors in the wurtzite phase are increasingly sought…
Using classical density functional theory (DFT) the effect of bringing a liquid crystal (LC) into contact with a porous substrate or matrix is investigated. The DFT used is a combination of the Onsager approximation to evaluate the excess…
We report a detailed investigation of the Fermi surface in the layered Dirac semimetal TaNiTe$_5$. We probed the magnetization, magnetic torque and magnetoresistance in high-quality single crystals. Pronounced Shubnikov - de Haas (SdH) and…
Density functional theory (DFT) is a widespread and effective tool in electronic structure calculations for ground-state electron systems. Its success has prompted exploration into the use of DFT for non-collective excited states. The delta…
In this paper, we have presented the density functional theory (DFT) based calculations performed within the first-principles pseudopotential method to investigate the physical properties of the newly discovered superconductor LaRu2As2 for…
A novel complex-phase steel alloy is conceived with a deliberately unstable austenite, $\gamma$, phase that enables the deformation-induced martensitic transformations (DIMT) to be explored at low levels of plastic strain. The DIMT was thus…
We reexamine results obtained with the recently proposed density functional theory framework based on forces (force-DFT) [Tschopp et al., Phys. Rev. E 106, 014115 (2022)]. We compare inhomogeneous density profiles for hard sphere fluids to…
Zeolitic Imidazolate Frameworks (ZIFs) are a family of metal--organic frameworks that feature metal centers tetrahedrally linked to imidazole-based ligands and adopt zeolite-like topologies. ZIFs formed by Zinc cations and imidazolate…
Electronic response properties of high-energy density (HED) systems influence planetary structure, drive evolution of fusion targets, and underpin diagnostics in laboratory astrophysics. Real-time time-dependent density functional theory…
Relativistic energy density functionals (EDF) have become a standard tool for nuclear structure calculations, providing a complete and accurate, global description of nuclear ground states and collective excitations. Guided by the medium…
Excitation energies of light-emitting organic conjugated polymers have been investigated with time-dependent density functional theory (TDDFT) within the adiabatic approximation for the dynamical exchange-correlation potential. Our…
In this study, the role of elastic and interfacial energies in the shape evolution of T1 precipitates in Al-Cu-Li alloys is investigated using phase-field modeling. We employ a formulation considering the stoichiometric nature of the…
Universal machine-learning interatomic potentials (uMLIPs) enable reactive molecular simulations with near-DFT accuracy, yet applying them efficiently to large, realistic condensed-phase systems remains computationally demanding. Here we…
We develop and test a method that integrates many-electron weak-field asymptotic theory (ME-WFAT) [Phys. Rev. A 89, 013421 (2014)] in the integral representation (IR) into the density functional theory (DFT) framework. In particular, we…
Coherency misfit stresses and their related anisotropies are known to influence the equilibrium shapes of precipitates. Additionally, mechanical properties of the alloys are also dependent on the shapes of the precipitates. Therefore, in…