Related papers: Current rectification by simple molecular quantum …
The $O(\alpha)$ QED and electroweak radiative corrections to neutrino deuteron reactions is investigated with particular emphasis given to the constant terms, which have not been treated properly in the literature. This problem is related…
The general procedure underlying Hartree-Fock and Kohn-Sham density functional theory calculations consists in optimizing orbitals for a self-consistent solution of the Roothaan-Hall equations in an iterative process. It is often ignored…
We investigate the statistical fluctuations of currents in chaotic quantum dots induced by pumping and rectification at finite temperature and in the presence of dephasing. In open quantum dots, dc currents can be generated by the action of…
Diffusion Monte Carlo (DMC) simulations for fermions are becoming the standard to provide high quality reference data in systems that are too large to be investigated via quantum chemical approaches. DMC with the fixed-node approximation…
We report on the first results for the second-order perturbation theory correction to the ground-state energy of a nuclear many-body system in a continuum quantum Monte Carlo calculation. Second-order (and higher) perturbative corrections…
We observe current rectification in a molecular diode consisting of a semiconducting single-wall carbon nanotube and an impurity. One half of the nanotube has no impurity, and it has a current-voltage (I-V) charcteristic of a typical…
We present a methodology for computing photocurrent production in molecular semiconducting molecules. Our model combines a single-configuration interaction picture with the Schwinger-Keldysh non-equilibrium Greens function approach to…
The molecular electric dipole, quadrupole and octupole moments of a selected set of 21 spin-compensated molecules are determined employing the extended version of the Piris natural orbital functional 6 (PNOF6), using the triple-$\zeta$…
Current-induced bond rupture is a fundamental process in nanoelectronic architectures such as molecular junctions and in scanning tunneling microscopy measurements of molecules at surfaces. The understanding of the underlying mechanisms is…
Exact diagonalization results are reported for the lowest rotational band of N=6 electrons in strong magnetic fields in the range of high angular momenta 70 <= L <= 140 (covering the corresponding range of fractional filling factors 1/5 >=…
We investigate out of equilibrium transport through an orbital Kondo system realized in a single quantum dot, described by the multiorbital impurity Anderson model. Shot noise and current are calculated up to the third order in bias voltage…
We developed recently [A. Fert\'e, et al., J. Phys. Chem. Lett. 11, 4359 (2020)] a method to compute single site double core hole (ssDCH or K$^{-2}$) spectra. We refer to that method as NOTA+CIPSI. In the present paper this method is…
We derive an explicit expression for the quantum conductivity of a molecular wire containing a redox center, which is embedded in an electrochemical environment. The redox center interacts with the solvent, and the average over the solvent…
We investigate configuration-interaction (CI) calculations on a basis of molecular orbitals generated by preliminary density-functional theory (DFT) calculations. We use this CI/DFT framework to improve the modeling of core-excited states…
We show that the radiative corrections to charged current (CC) nuclear reactions with an electron(positron) in the final state are described by a universal function. The consistency of our treatment of the radiative corrections with the…
The nucleon axial charge is a central ingredient in nuclear and particle physics, and a key observable in precision tests of the electroweak Standard Model sector and beyond. We report on the first complete calculation of its electroweak…
We calculate the quantum correction to the classical conductance of a disordered mesoscopic normal-superconducting (NS) junction in which the electron spatial and spin degrees of freedom are coupled by an appreciable spin orbit interaction.…
We study the current through molecular films as a function of orientation of the molecules in the film with respect to electrodes. It may change by more than an order of magnitude, depending on the angle between the axis of the molecules…
Charge transfer through nanoscale junctions connecting metallic leads with quantum dots or single molecules is often described within an open system formulation in terms of Redfield theory. Under non-equilibrium conditions, the usually…
In realistic nanoelectronics, disordered impurities/defects are inevitable and play important roles in electron transport. However, due to the lack of effective quantum transport method to do disorder average, the important effects of…