相关论文: Structure-Dynamics Relation in Physically-Plausibl…
Understanding the physics of strongly correlated electronic systems has been a central issue in condensed matter physics for decades. In transition metal oxides, strong correlations characteristic of narrow $d$ bands is at the origin of…
Hybrid organic-inorganic materials enable systematic structural tuning through chemical modification of organic ligands. Predictive control, however, requires mechanistic understanding of how ligand chemistry and inorganic frameworks…
Compressing or cooling a fluid typically enhances its static interparticle correlations. However, there are notable exceptions. Isothermal compression can reduce the translational order of fluids that exhibit anomalous waterlike trends in…
The unraveling of open quantum system dynamics in terms of stochastic quantum trajectories offers a picture of open system dynamics that consistently considers memory effects stemming from the finite correlation time of environment…
In this work the systematic theory of discharge structure is built for highly electronegative plasma, by means of self-consistent fluid model simulation that is based on the finite element method. The highly electronegative plasma is…
The electronic structure of the molecular compound (TTM-TTP)I_3, which exhibits a peculiar intra-molecular charge ordering, has been studied using multi-configuration ab initio calculations. First we derive an effective Hubbard-type model…
Fast and efficient state preparation of molecules can be accomplished by optical pumping. Molecular structure that most obviously facilitates cycling involves a strong electronic transition, with favorable vibrational branching (diagonal…
The traditional picture of heat transfer in solids by atomic vibrations, also known as phonons, involves phonons scattering with each other like gas particles and is commonly referred to as the phonon gas model (PGM). This physical picture…
The linear transport properties of a model molecular transistor with electron-electron and electron-phonon interactions were investigated analytically and numerically. The model takes into account phonon modulation of the electronic energy…
The many-body states in an extended Fermionic Molecular Dynamics approach are flexible enough to allow the description of nuclei with shell model nature as well as nuclei with cluster and halo structures. Different many-body configurations…
A system far from equilibrium is characterized by unconventional many-body dynamical effects, which can lead to anomalous density fluctuations and mass transport. Interestingly, these structural and dynamic features often emerge…
By means of hybrid density functional theory we investigate the evolution of the structural, electronic and magnetic properties of the colossal magnetoresistance (CMR) parent compound LaMnO$_3$ under pressure. We predict a transition from a…
To explain experimentally observed oscillatory dynamics of highly efficient process of excitation energy transfer (EET) in Fenna-Matthews-Olson (FMO) complex, most theoretical models assume the same local protein environment around all the…
Strained thin films of charge/orbital ordered (CO/OO) $Nd_{0.5}Ca_{0.5}MnO_3$ (NCMO) with various thickness have grown on (100)-SrTiO$_3$ and (100)-LaAlO$_3$ substrates, by using the Pulsed Laser Deposition (PLD) technique. The thickness of…
We discuss mechanisms related to isospin transport in central collisions between neutron-rich systems at Fermi energies. A fully consistent study of the isospin distillation and expansion dynamics in two-component systems is presented in…
Pairing the accuracy of Kohn-Sham density-functional framework with the efficiency of a stochastic algorithmic approach, mixed stochastic-deterministic Density Functional Theory (mDFT) achieves a favorable computational scaling with system…
We provide a phenomenological formula which describes the low-frequency optical absorption of charge carriers in disordered systems with localization. This allows to extract, from experimental data on the optical conductivity, the relevant…
We challenge the misconception that Bloch-Redfield equations are a less powerful tool than phenomenological Lindblad equations for modeling exciton transport in photosynthetic complexes. This view predominantly originates from an…
The molecular photo cell, i.e., a single molecule donor-acceptor complex, beside being technologically important, is a paradigmatic example of a many-body system operating in strong non-equilibrium. The quantum transport and the…
The question on the dominant driving mechanism (displacive or order-disorder) at each structural phase transition of KNbO3 is investigated by means of molecular dynamics simulations. To this purpose, we first develop a shell model by…