相关论文: TDOS Quantum Mechanical visual analysis for single…

In a recent experiment [Trishin et al., Phys. Rev. Lett. 127, 236801 (2021)] a rich physics was observed for Fe atoms on MoS$_2$/Au(111), characterized by three different behaviors depending on the spectral density of the substrate…

We present an application of our new theoretical formulation of quantum dynamics, moment propagation theory (MPT) (Boyer et al., J. Chem. Phys. 160, 064113 (2024)), for employing machine-learning techniques to simulate the quantum dynamics…

With the Finite temperature Density Matrix Renormalization Group method (FT-DMRG), we depeloped a method to calculate thermo-dynamical quantities and the conductance of a quantum dot system. Conductance is written by the local density of…

Transport properties of concentrated electrolytes have been analyzed using classical molecular dynamics simulations with the algorithms and parameters typical of simulations describing complex electrokinetic phenomena. The electrical…

Energy variation of the density of states (DOS) has been calculated in the superconductor/ferromagnet/ferromagnet/superconductor structure (SFFS) in the frame of Gorkov equations taking into account the s-d electron scattering in the…

We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…

Using molecular dynamics simulations, we study supercritical fluids near the gas-liquid critical point under heat flow in two dimensions. We calculate the steady-state temperature and density profiles. The resultant thermal conductivity…

We study electronic configurations in a single pair of vertically coupled self-assembled InAs quantum dots, holding just a few electrons. By comparing the experimental data of non-linear single-electron transport spectra in a magnetic field…

In this study, we explore the use of molecules and molecular electronics for quantum computing. We construct one-qubit gates using one-electron scattering in molecules, and two-qubit controlled-phase gates using electron-electron scattering…

We introduce a combined molecular dynamics (MD) and quantum trajectories (QT) code to simulate the effects of near-resonant optical fields on state-vector evolution and particle motion in a collisional system. In contrast to collisionless…

In this educational paper, we will discuss calculations on the hydrogen molecule both on classical and quantum computers. In the former case, we will discuss the calculation of molecular integrals that can then be used to calculate…

Tree tensor network states (TTNSs) combined with the density matrix renormalization group (DMRG) are emerging as powerful tools for vibrational and vibronic structure simulations in molecules with strong coupling and fluxionality. In this…

The mechanism of Kondo screening in strongly correlated molecules with several unpaired electrons on a metal surface is still under debate. Here, we provide a theoretical framework that rationalizes the emergence of Kondo screening…

We establish a link between quantum mechanical molecular simulations and the transfer matrix of a molecule. The transfer matrix (T-matrix) of an object provides a complete description of its electromagnetic response. Once the T-matrices of…

We study the tunneling density of states (TDOS) in one-dimensional Mott insulators at energies below the charge gap. By employing nonlinear Luttinger liquid theory and density-matrix renormalization group (DMRG) simulations, we predict that…

We present a graphical approach to understanding the degeneracy, density of states, and cumulative state number for some simple quantum systems. By taking advantage of basic computing operations we define a straightforward procedure for…

Based on a simple approximation scheme we have computed the local density of states (LDOS) of the antiferromagnetic and ferromagnetic Kondo models for the full range of band occupations and coupling strengths. For both models the LDOS with…

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…

Electronic structure of strongly correlated transition metal oxides (TMOs) is a complex phenomenon due to competing interaction among the charge, spin, orbital and lattice degrees of freedom. Often individual compounds are examined to…

Correlation-driven phenomena in molecular periodic systems are challenging to predict computationally not only because such systems are periodically infinite but also because they are typically strongly correlated. Here we generalize the…