Related papers: Charge-Transfer Selectivity and Quantum Interferen…
In quantum computation, information is processed by gates that must coherently couple separate qubits. In many systems the qubits are naturally coupled, but such an always-on interaction limits the algorithms that may be implemented.…
Understanding strongly correlated systems is essential for advancing quantum chemistry and materials science, yet conventional methods like Density Functional Theory (DFT) often fail to capture their complex electronic behavior. To address…
Simulations of laser-induced electron dynamics in a molecular system are performed using time-dependent (TD) equation-of-motion (EOM) coupled-cluster (CC) theory. The target system has been chosen to highlight potential shortcomings of…
We calculate potential curves for transition metal dimers using Monte Carlo configuration interaction (MCCI). These results, and their associated spectroscopic values, are compared with experimental and computational studies. The…
We present a model of electron transport through a random distribution of interacting quantum dots embedded in a dielectric matrix to simulate realistic devices. The method underlying the model depends only on fundamental parameters of the…
Different insulator phases compete with each other in strongly correlated materials with simultaneous local and non-local interactions. It is known that the homogeneous Mott insulator converts into a charge density wave (CDW) phase when the…
Electric, thermal and thermoelectric transport in correlated electron systems probe different aspects of the many-body dynamics, and thus provide complementary information. These are well studied in the low- and high-temperature limits,…
We investigate the effect on molecular transport due to the different structural aspects of metal-molecule interfaces. The example system chosen is the prototypical molecular device formed by sandwiching the phenyl dithiolate molecule (PDT)…
Quantum simulation offers a route to study open-system molecular dynamics in non-perturbative regimes by programming the interactions among electronic, vibrational, and environmental degrees of freedom on similar energy scales. Trapped-ion…
The induction of dc electronic transport in rigid and flexible trans-polyacetylene oligomers according to the $\omega$ vs. $2\omega$ coherent control scenario is investigated using a quantum-classical mean field approximation. The approach…
The electronic ground states of transition-metal dichalcogenides are strongly shaped by reduced dimensionality, yet the properties of atomically thin layers remain difficult to probe due to their small size and environmental sensitivity.…
To elucidate a novel pressure-temperature phase diagram of the quasi-one-dimensional mixed-stack charge-transfer (CT) complex TTF-CA, we study the quasi-one-dimensional spin-1 Blume-Emery-Griffith (BEG) model. In addition to the local…
In recent years, transformer architectures have revolutionized the field of language processing, opening the door to previously unforeseen possibilities. However, from a theoretical point of view, the mathematical models proposed in the…
We study the transport through a molecular junction exhibiting interference effects. We show that these effects can still be observed in the presence of molecular vibrations if Coulomb repulsion is taken into account. In the Kondo regime,…
Doped organic semiconductors are critical to emerging device applications, including thermoelectrics, bioelectronics, and neuromorphic computing devices. It is commonly assumed that low conductivities in these materials result primarily…
Injection from metallic electrodes serves as a main channel of charge generation in organic semiconducting devices and the quantum effect is normally regarded to be essential. We develop a dynamic approach based upon the surface hopping…
The many-body Monte Carlo method is used to evaluate the frequency dependent conductivity and the average mobility of a system of hopping charges, electronic or ionic on a one-dimensional chain or channel of finite length. Two cases are…
Modelling the ionic transport in battery cells requires precise parametrization of the involved electrolytes. For carbonate-based electrolytes, however, the evaluation of their parameters suffers from interphase effects between the bulk…
Many transition metal oxides (TMOs) are Mott insulators due to strong Coulomb repulsion between electrons, and exhibit metal-insulator transitions (MITs) whose mechanisms are not always fully understood. Unlike most TMOs, minute doping in…
An intrinsic electron injection model for linear band two-dimensional (2D) materials, like graphene, is presented and its coupling to a recently developed quantum time-dependent Monte Carlo simulator for electron devices, based on the use…