相关论文: A scale-bridging modeling approach for anisotropic…
The thesis focuses on study of optical and photovoltaic properties of iso-type and aniso-type heterostructures based on photosensitive layers of organic semiconductors. The primary attention has been paid on determination of optimal…
Electronic properties of quasi-two-dimensional molecular conductors $X$[Pd(dmit)$_2$]$_2$ are studied theoretically. We construct an effective model based on the fragment molecular orbital scheme developed recently, which can describe the…
The properties of a system of charged particles on a 2D lattice, subject to an anisotropic Jahn-Teller-type interaction and 3D Coulomb repulsion are investigated. In the mean-field approximation without Coulomb interaction, the system…
Motivated by the complex behavior of the frustrated magnet $\beta$-TeVO$_4$, we study an anisotropic Heisenberg model for coupled spin-$1/2$ zigzag chains. Using cluster mean field approach to capture quantum correlations we find, upon…
We demonstrate how the spin-1/2 XYZ quantum Heisenberg model can be realized with bosonic atoms loaded in the p band of an optical lattice in the Mott regime. The combination of Bose statistics and the symmetry of the p-orbital wave…
We propose a general framework that enables the exact mapping of continuous nonreciprocal 1D periodic systems to the Hatano-Nelson (HN) model. Our approach, based on the two-port transfer matrix, is broadband and is applicable across…
Conjugated organic molecules play a central role in a wide range of optoelectronic devices, including organic light-emitting diodes, organic field-effect transistors, and organic solar cells. A major bottleneck in the computational design…
We investigate the effects of a magnetic field on the dynamics of rotationally inelastic collisions of open-shell molecules ($^2\Sigma$, $^3\Sigma$, and $^2\Pi$) with closed-shell atoms. Our treatment makes use of the Fraunhofer model of…
The orientational correlation scheme introduced earlier for tetrahedral molecules is extended for being able to classify orientational correlations between pairs of high symmetry molecules. While in the original algorithm a given…
Competition between superconductivity and charge order is a recurring theme in contemporary condensed matter physics. This is quintessentially captured in the attractive Hubbard model, a simple theoretical model where the competition can be…
Hybrid nanoparticles allow exploiting the interplay of confinement, proximity between different materials and interfacial effects. However, to harness their properties an in-depth understanding of their (meta)stability and interfacial…
In this paper we present an expansion of the technique of characterizing nonlinear optics from off-energy orbits (NOECO) to cover harmonic sextupoles in storage rings. The existing NOECO technique has been successfully used to correct the…
We demonstrate the application of orbital k-space tomography for the analysis of the bonding occurring at metal-organic interfaces. Using angle-resolved photoelectron spectroscopy (ARPES), we probe the spatial structure of the highest…
We extend the model of exciton-plasmon materials to include a ro-vibrational structure of molecules using wave-packet propagations on electronic potential energy surfaces. The new model replaces conventional two-level emitters with more…
We present the analysis of paramagnetic effects of magnetic field ($B$) (Zeeman term) in the zero-bandwidth limit of the extended Hubbard model for arbitrary chemical potential $\mu$ and electron density $n$. The effective Hamiltonian…
We show anisotropy of the dipole interaction between magnetic atoms or polar molecules can stabilize new quantum phases in an optical lattice. Using a well controlled numerical method based on the tensor network algorithm, we calculate…
A simple and robust method able to predict, with high accuracy, the optical properties of single and multi-layer nanostructures is presented. The method exploits a COMSOL Multiphysics simulation platform and it has been validated by three…
The energy level alignment at organic/inorganic (o/i) semiconductor interfaces is crucial for any light-emitting or -harvesting functionality. Essential is the access to both occupied and unoccupied electronic states directly at the…
We present new numerical tools to analyze symmetry-broken phases in the context of $SU(2)$-symmetric translation-invariant matrix product states (MPS) and density-matrix renormalization-group (DMRG) methods for infinite cylinders, and…
Rydberg atoms in an optical tweezer array have been used as a quantum simulator of the spin-$1/2$ antiferromagnetic Ising model with longitudinal and transverse fields. We suggest how to implement the next-nearest-neighbor (NNN) interaction…