相关论文: Charge transfer excitations with range separated f…

An atomic-orbital basis set framework is presented for carrying out velocity- gauge real-time time-dependent density functional theory (TDDFT) simulations in periodic systems employing range-separated hybrid functionals. Linear optical…

We study a system of interacting electrons on a one-dimensional quantum ring using exact diagonalization and the variational quantum Monte Carlo method. We examine the accuracy of the Slater-Jastrow -type many-body wave function and compare…

We systematically derive the collision term for the axial kinetic theory, a quantum kinetic theory delineating the coupled dynamics of the vector/axial charges and spin transport carried by the massive spin-1/2 fermions traversing a medium.…

We present a numerical method for solving the time-independent thermal radiative transfer (TRT) equation or the neutron transport (NT) equation when the opacity or cross-section varies rapidly in energy (frequency). The approach is based on…

Correlation functions in concentrated ionic systems are studied within the mesoscopic theory at the level of the Gaussian approximation. The previously neglected fluctuation contribution to the inverse charge-charge correlation function is…

Long-range charge transfer excited states are notoriously badly underestimated in time-dependent density functional theory (TDDFT). We resolve how {\it exact} TDDFT captures charge transfer between open-shell species: in particular the role…

Measurements of line-of-sight dependent clustering via the galaxy power spectrum's multipole moments constitute a powerful tool for testing theoretical models in large-scale structure. Recent work shows that this measurement, including a…

Orbital-free density functional theory as an extension of traditional Thomas-Fermi theory has attracted a lot of interest in the past decade because of developments in both more accurate kinetic energy functionals and highly efficient…

In the present letter, it is demonstrated how full configuration interaction (FCI) results in extended basis sets may be obtained to within sub-kJ/mol accuracy by decomposing the energy in terms of many-body expansions in the virtual…

A variety of on-orbit imaging and spectroscopic observations are used to characterize the Charge Transfer Efficiency (CTE) of the Charge-Coupled Device (CCD) of the Space Telescope Imaging Spectrograph (STIS) aboard the Hubble Space…

An important part of a CFT four-point function, the stress tensor sector, comprises the exchanges of the stress tensor and its composites. The OPE coefficients of these multi-stress tensor operators and consequently, the complete stress…

Recently the molecular electronic structure theories for efficiently treating static (or strong) correlation in a black-box manner have attracted much attention. In these theories, a spin projection operator is used to recover the spin…

Electronic structure calculations are routinely carried out within the framework of density-functional theory, often with great success. For electrons in reduced dimensions, however, there is still a need for better approximations to the…

The predictions of inflation are usually defined in terms of equal time in-in correlation functions in an accelerating cosmological background. These same observables exist for quantum field theory in other spacetimes, including flat space.…

We demonstrate how electric fields with arbitrary time profile can be used to control the time-dependent parameters of spin and orbital exchange Hamiltonians. Analytic expressions for the exchange constants are derived from a time-dependent…

We build an effective field theory (EFT) for quasicrystals -- aperiodic incommensurate lattice structures -- at finite temperature, entirely based on symmetry arguments and a well-define action principle. By means of Schwinger-Keldysh…

The route to reliable quantum nanoelectronic devices hinges on precise control of the electrostatic environment. For this reason, accurate methods for electrostatic simulations are essential in the design process. The most widespread…

We devise a scheme for converting an existing exchange functional into its range-separated hybrid variant. The underlying exchange hole of the Becke-Roussel type has the exact second-order expansion in the interelectron distance. The…

Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the…

The stochastic approach to calculating scalar correlation functions in de Sitter spacetime is extended beyond the overdamped "slow roll" approximation. We show that with the correct noise term, it reproduces the exact asymptotic…