Related papers: Valence-bond Non-equilibrium Solvation Model for a…
A two-state model Hamiltonian is proposed to model the coupling of twisting displacements to charge-transfer behavior in the ground and excited states of a general monomethine dye molecule. This coupling may be relevant to the molecular…
We investigate a minimal valence-bond-based model Hamiltonian for photoisomerization of monomethine dyes. These include a broad class of large conjugated organic molecules including diarylmethane and cyanine dyes, and the chromophores of…
We propose a minimal model Hamiltonian for the electronic structure of a monomethine dye, in order to describe the photoisomerization of such dyes. The model describes interactions between three diabatic electronic states, each of which can…
We present variational results for the ground state of the antiferromagnetic quantum Heisenberg model with frustrating next-nearest-neighbour interactions. The trial wave functions employed are of resonating-valence-bond type, elaborated to…
A general phenomenological reaction-diffusion model for flow-induced phase transitions in complex fluids is presented. The model consists of an equation of motion for a nonconserved composition variable, coupled to a Newtonian stress…
This paper reviews basic results from a theory of the classical probabilities in state-averaged complete active space self-consistent field wave functions. It is proposed that a canonical (Boltzmann) weighting scheme makes the…
We study a model for orbitally degenerate Mott insulators, where localized electrons possess t_2g degrees of freedom coupled by several, competing, exchange mechanisms. We provide evidence for two distinct strongly fluctuating regimes,…
Dicke's original thought experiment with two spins coupled to a photon mode has recently been experimentally realized. We propose extending this experiment to N spins and show that it naturally gives rise to highly entangled states. In…
121/123Sb nuclear quadrupole resonance and muon spin relaxation experiments of Mo3Sb7 revealed symmetry breakdown to a nonmagnetic state below the transition recently found at TS=50 K. The transition is characterized by a distinct lattice…
A new flamelet model is developed for sub-grid modeling and coupled with the resolved flow for turbulent combustion. The model differs from current models in critical ways. (i) Non-premixed flames, premixed flames, or multi-branched flame…
The ground state of the uniform antiferromagnetic spin-1/2 Heisenberg chain can be viewed as a strongly fluctuating liquid of valence bonds, while in disordered chains these bonds lock into random singlet states on long length scales. We…
We investigate the ground state of the $d^1$ spin-orbital model for triply degenerate $t_{2g}$ orbitals on a triangular lattice which unifies intrinsic frustration of spin and orbital interactions with geometrical frustration. Using full or…
Dual fluorescence in 4-(dimethylamino)benzonitrile (DMABN) and its derivatives in polar solvents has been studied extensively for the past several decades. An intramolecular charge transfer (ICT) minimum on the excited state potential…
Nonadiabatic couplings between several electronic excited states are ubiquitous in many organic chromophores and can significantly influence optical properties. A recent experimental study demonstrated that the proflavine molecule exhibits…
This work presents a numerical study of a diffusion flame in a reacting, two-dimensional, turbulent, viscous, multi-component, compressible mixing layer subject to a large favorable streamwise pressure gradient. The boundary-layer equations…
The interaction between surface-lying nitrogen-substituted fullerenes (radical azafullerene, C$_{59}$N$^\bullet$) with sub-surface negative nitrogen-vacancy complexes (NV$^-$) in diamond is investigated using first principles calculations.…
We study the possible ground state configurations of two strongly coupled chains of charge neutral spin-3/2 fermionic atoms interacting via short range van der Waals interaction. The coupling between the two chains is realized by relatively…
Mode coupling theory (MCT) appears to explain several, though not all, aspects of the glass transition in colloids (particularly when short-range attractions are present). Developments of MCT, from rational foundations in statistical…
State-specific complete active space self-consistent field (SS-CASSCF) theory has emerged as a promising route to accurately predict electronically excited energy surfaces away from molecular equilibria. However, its accuracy and…
We report a dynamic light scattering study of the fluctuation modes in a thermotropic liquid crystalline mixture of monomer and dimer compounds that exhibits the twist-bend nematic ($\mathrm{N_{TB}}$) phase. The results reveal a spectrum of…