相关论文: Natural-orbital representation of molecular electr…

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 explore electron transport properties for the model of benzene-1, 4-dithiolate (BDT) molecule and for some other geometric models of benzene molecule attached to two semi-infinite one-dimensional metallic electrodes using the Green's…

Recently, an approximate theoretical framework was introduced, called local reduced density matrix functional theory (local-RDMFT), where functionals of the one-body reduced density matrix (1-RDM) are minimized under the additional…

Low-scaling electron correlation theory based on the pair natural orbital approximation, PNO-CCSD(T), has become a powerful computational tool. Motivated by the recent discovery of large errors for organometallic molecules, we assess the…

Electron transport is theoretically investigated in a molecular device made of anthracene molecule attached to the electrodes by thiol end groups in two different configurations (para and meta, respectively). Molecular system is described…

In the present review different effects related to the orbital degrees of freedom are discussed. Leaving aside such aspects as the superexchange mechanism of the cooperative Jahn-Teller distortions and different properties of…

In previous papers of this series, we presented a formalism able to account for both statistical equilibrium of a multilevel atom and coherent and incoherent scatterings (partial redistribution). aims: This paper provides theoretical…

The ground states of artificial molecules made of two vertically coupled quantum rings are studied within the spin density functional theory for systems containing up to 13 electrons. Quantum tunneling effects on the electronic structure of…

Despite their rich information content, electronic structure data amassed at high volumes in $ab$ $initio$ molecular dynamics simulations are generally under-utilized. We introduce a transferable high-fidelity neural network representation…

An approach which allows to include the corrections from non-orthogonality of electron states in contacts and quantum dots is developed. Comparison of the energy levels and charge distributions of electrons in 1D quantum dot (QD) in…

Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…

To make progress in science, we often build abstract representations of physical systems that meaningfully encode information about the systems. The representations learnt by most current machine learning techniques reflect statistical…

Approximate solution of the ensemble representability problem for density operators of arbitrary order is obtained. This solution is closely related to the ``Q condition'' of A.J.Coleman. The representability conditions are formulated in…

We present a new variational model for computing the electronic first-order density matrix of a crystalline material in presence of a local defect. A natural way to obtain variational discretizations of this model is to expand the…

In practical implementations of density-functional theory, the only term where an orbital description is needed is the kinetic one. Even this term in principle depends on the density only, but its explicit form is unknown. We provide a…

Reliable quantum chemical methods for the description of molecules with dense-lying frontier orbitals are needed in the context of many chemical compounds and reactions. Here, we review developments that led to our newcomputational toolbo x…

The paper is an investigation of the analytic properties of a new class of special functions that appear in the kernels of a class of integral operators underlying the dynamics of matter relaxation processes in attractive fields. These…

We aim to provide engineers with an introduction to the non-equilibrium Green's function (NEGF) approach, which provides a powerful conceptual tool and a practical analysis method to treat small electronic devices quantum mechanically and…

The fundamental quantity governing the mechanical and thermodynamic properties of a crystalline solid is its electronic charge density. Yet, its direct use for the rapid prediction of materials properties remains challenging due to its high…

Electronic energy transfer in the condensed phase, such as that occurring in photosynthetic complexes, frequently occurs in regimes where the energy scales of the system and environment are similar. This situation provides a challenge to…