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We introduce a two-component system which models a pseudospinor Bose-Einstein condensate (BEC), with a microwave field coupling its two components. The feedback of BEC of the field (the local-field effect) is taken into account by dint of…
We theoretically investigate the dynamics of modulation instability (MI) in two-dimensional spin-orbit coupled Bose-Einstein condensates (BECs). The analysis is performed for equal densities of pseudo-spin components. Different combination…
In spin-crossover materials, the volume of a molecule changes depending on whether it is in the high-spin (HS) or low-spin (LS) state. This change causes distortion of the lattice. Elastic interactions among these distortions play an…
Site diluted spin-1/2 Ising and spin-1 Blume Capel (BC) models in the presence of transverse field interactions are examined by introducing an effective-field approximation that takes into account the multi-site correlations in the cluster…
Electronic spin superposition states enable nanoscale sensing through their sensitivity to the local environment, yet their sensitivity to vibrational motion also limits their coherence times. In molecular spin systems, chemical tunability…
We test the performance of a number of two- and one-parameter double-hybrid approximations, combining semilocal exchange-correlation density functionals with periodic local second-order M{\o}ller-Plesset (LMP2) perturbation theory, for…
We study the magnetic and thermodynamic properties of a spin-$1/2$ Ising system containing three layers, each of which is composed exclusively of one out of two possible types of atoms, \textbf{A} or \textbf{B}. The \textbf{A-A} and…
Quantum-chemical calculations aimed at deriving magnetic coupling constants in exchange-coupled spin clusters commonly utilize a broken-symmetry (BS) approach. This involves calculating several distinct collinear spin configurations,…
An improved unified formulation based on the effective field theory is introduced for a spin-1/2 Ising model with nearest neighbor interactions with arbitrary coordination number z. Present formulation is capable of calculating all the…
Second-order M{\o}ller-Plesset perturbation theory (MP2) often breaks down catastrophically in small-gap systems, leaving much to be desired in its performance for myriad chemical applications such as noncovalent interactions,…
We study the second harmonic generation (SHG) in a suspension of small spherical particles confined within a slab, assuming undepleted pump and applying (i) single scattering approximation and (ii) diffusion approximation. In the case (i),…
We present second-order molecular cluster perturbation theory (MCPT(2)), a linear scaling methodology to calculate arbitrarily large systems with explicit calculation of individual wavefunctions in a coupled-cluster framework. This new…
X-ray photoelectron spectroscopy (XPS) measures core-electron binding energies (CEBEs) to reveal element-specific insights into chemical environment and bonding. Accurate theoretical CEBE prediction aids XPS interpretation but requires…
The tin sulfides represent a materials platform for earth-abundant semiconductor technologies. We present a first-principles study of the five known and proposed phases of SnS together with SnS2 and Sn2S3. Lattice-dynamics techniques are…
The violation of Hund's rule, resulting in an inverted singlet-triplet (INVEST) gap, represents a paradigm shift in photophysics with major implications for OLED technology. INVEST molecules facilitate barrierless reverse intersystem…
The spin susceptibility of a two-dimensional electron system is calculated by determining the spin-polarization dependence of the ground-state energy within the self-consistent mean-field theory of Singwi et al. (STLS). Results are…
Spin gapless semiconductors (SGS) form a new class of magnetic semiconductors, which has a band gap for one spin sub band and zero band gap for the other, and thus are useful for tunable spin transport based applications. In this paper, we…
The solvation model proposed by Fattebert and Gygi [Journal of Computational Chemistry 23, 662 (2002)] and Scherlis et al. [Journal of Chemical Physics 124, 074103 (2006)] is reformulated, overcoming some of the numerical limitations…
We propose the multi-state complete-active-space second-order perturbation theory spin-orbit method (MS-CASPT2-SO) for electronic structure calculations. It is a two-step spin-orbit coupling method that does not make use of energy shifts…
We compute bulk properties of Heisenberg spin-1/2 ladders using Rayleigh-Schr\"odinger perturbation theory in the rung and plaquette bases. We formulate a method to extract high-order perturbative coefficients in the bulk limit from…