Related papers: Simple and efficient LCAO basis sets for the diffu…
We present a mixed basis-set approach to obtain optical absorption spectra within a generalized Kohn-Sham time-dependent density functional theory framework. All occupied valence molecular orbitals (MOs) are expanded in a plane-wave (PW)…
Low Earth orbit (LEO) satellites has brought about significant improvements in wireless communications, characterized by low latency and reduced transmission loss compared to geostationary orbit (GSO) satellites. Ultra-dense LEO satellites…
A detailed exploration of the $f$-atomic orbital occupancy space for UO$_2$ is performed using a first principles approach based on density functional theory (DFT), employing a full hybrid functional within a systematic basis set.…
We aim to develop novel reusable open source infrastructure [Lehtola, J. Chem. Phys. 159, 180901 (2023)] for numerical atomic orbitals (NAOs). Soft confinement potentials are typically used to force the NAO radial basis functions…
We present an approach for generating local numerical basis sets of improving accuracy for first-principles nanoplasmonics simulations within time-dependent density functional theory. The method is demonstrated for copper, silver, and gold…
Neutron-deficient krypton isotopes are of particular interest due to the coexistence of oblate and prolate shapes in low-lying states and the transition of ground-state from one dominate shape to another as a function of neutron number. A…
An efficient basis set for products of all-electron wave functions is proposed, which comprises plane waves defined over the entire unit cell and orbitals confined to small non-overlapping spheres. The size of the set and the basis…
We propose a design concept for tailoring the local density of optical states (LDOS) in dielectric nanostructures, based on the phase distribution of the scattered optical fields induced by point-like emitters. First we demonstrate that the…
The use of the LCAO (Linear Combination of Atomic Orbitals) method for excited states involves products of orbitals that are known to be linearly dependent. We identify a basis in the space of orbital products that is local for orbitals of…
The semi-exponential basis set of radial functions (A.M. Frolov, Physics Letters A {\bf 374}, 2361 (2010)) is used for variational computations of bound states in three-electron atomic systems. It appears that semi-exponential basis set has…
Knowledge of the atomic geometry of a surface is a prerequisite for any detailed understanding of the surface's electronic structure and chemical properties. Previous studies have convincingly demonstrated that density functional theory…
We demonstrate that Daubechies wavelets can be used to construct a minimal set of optimized localized contracted basis functions in which the Kohn-Sham orbitals can be represented with an arbitrarily high, controllable precision. Ground…
Despite its success, the composite fermion (CF) construction possesses some mathematical features that have, until recently, not been fully understood. In particular, it is known to produce wave functions that are not necessarily…
Density functional theory with plane-wave basis sets is widely employed in computational materials science, including applications to isolated molecular systems. However, the inadequate description of electron correlation remains a…
Density functional theory with linear combination of atomic orbitals (LCAO) basis sets is useful for studying large atomic systems, especially when it comes to computationally highly demanding time-dependent dynamics. We have implemented…
Quantum mechanical calculations of core electron binding energies (CEBEs) leading to 2p hole states are relevant to interpreting L-edge x-ray photo-electron spectroscopy (XPS), as well as higher edges. Orbital-optimized density functional…
Manipulating oxygen vacancies in strongly correlated rare-earth nickelate perovskites (RNiO$_3$) enables the tuning of their elusive metal-insulator transition (MIT), providing a better handle for control over their electronic properties.…
The thermodynamic approach to density functional theory (DFT) is used to derive a versatile theoretical framework for the treatment of finite-temperature (and in the limit, zero temperature) Bose-Einstein condensates (BECs). The simplest…
We present low-dimensional functionalization and characterization of electron density of states (DOS) using highly correlated/precisely guided proton beam trajectories and a silicon nanocrystal as a target, representing at a same time a…
The current investigation focuses on detailed analysis of the anchor based optimization approach (ABOA), its comparison with alternative global fitting protocols and on the global analysis of the truncation of basis effects in the…