Related papers: Benchmarking density functional approximations for…
The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…
We report a microscopic investigation of the magnetic structure and electronic properties of LaMnSi in its antiferromagnetic (AFM) state using nuclear magnetic resonance (NMR). Field-swept $^{55}$Mn- and $^{139}$La-NMR spectra, as well as…
This work is the second in the series "On the performance of QTP functionals applied to second-order response properties." In the first paper (J. Chem. Phys. 162, 054105, 2025), we demonstrated the good performance of Quantum Theory Project…
A binary mixture of particles interacting with spherically-symmetric potentials leading to microsegregation is studied by theory and molecular dynamics (MD) simulations. We consider spherical particles with equal diameters and volume…
Geometrically frustrated magnetic molecules have attracted a lot of interest in the field of molecular magnetism as well as frustrated Heisenberg antiferromagnets. In this article we demonstrate how an approximate diagonalization scheme can…
Certain excitations, especially ones of long-range charge transfer character, are poorly described by time-dependent density functional theory (TDDFT) when typical (semi-)local functionals are used. A proper description of these excitations…
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…
We report the results of a set of simulations of small arrays of submicron ferromagnetic particles. The actions of dipolar and exchange interactions were qualitatively investigated by analysing the ferromagnetic resonance spectra at 9.37…
We investigate the properties of two interacting ultracold polar molecules described as distinguishable quantum rigid rotors, trapped in a one-dimensional harmonic potential. The molecules interact via a multichannel two-body contact…
The intrinsic nuclear shapes deviating from a sphere not only manifest themselves in nuclear collective states but also play important roles in determining nuclear potential energy surfaces (PES's) and fission barriers. In order to describe…
A general procedure for the optimization of atomic density-fitting basis functions is designed with the balance between accuracy and numerical stability in mind. Given one-electron wavefunctions and energies, weights are assigned to the…
We present the first in a series of microscopic studies of electrical transport through individual molecules with metallic contacts. We view the molecules as ``heterostructures'' composed of chemically well-defined atomic groups, and…
We use symmetry analysis and density functional theory to show that changes in magnetic order at a surface with respect to magnetic order in the bulk can be generically determined by considering local magnetoelectric responses of the…
We present a microscopic analysis and evaluation of the dielectric susceptibility of a dielectric medium consisting of vector-type two-energy-level atoms responding on a weak probe mode when the atoms are driven by a strong coherent field.…
We establish a correspondence between the electric dipole matrix elements of a polyatomic symmetric top molecule in a state with nonzero projection of the total angular momentum on the symmetry axis of the molecule and the magnetic dipole…
A widely used approximation to the exchange-correlation functional in density functional theory is the local density approximation (LDA), typically derived from the properties of the homogeneous electron gas (HEG). We previously introduced…
Electron density distribution plays an essential role in predicting molecular properties. It is also a simple observable from which machine-learning models for molecular electronic structure can be derived. In the present work, we present…
The dynamical mean field theory (DMFT) has become a standard technique for the study of strongly correlated models and materials overcoming some of the limitations of density functional approaches based on local approximations. An important…
We present a unified formalism for describing chemical reaction rates of trapped, ultracold molecules. This formalism reduces the scattering to its essential features, namely, a propagation of the reactant molecules through a gauntlet of…
Based on a simplest molecular orbital theory of H$_{2}^{+}$, a three-parameter model potential function is proposed to describe ground-state diatomic systems with closed-shell and/or S-type valence-shell constituents over a significantly…