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

As a new approach to efficiently describe correlation effects in the relativistic quantum world we propose to consider reduced density matrix functional theory, where the key quantity is the first-order reduced density matrix (1-RDM). In…

Accurate simulations of atomistic systems from first principles are limited by computational cost. In high-throughput settings, machine learning can reduce these costs significantly by accurately interpolating between reference…

The natural orbital functional theory (NOFT) has emerged as an alternative formalism to both density functional (DF) and wavefunction methods. In NOFT, the electronic structure is described in terms of the natural orbitals (NOs) and their…

The review begins with a consideration of 3 forms of quantum information entropy associated with Shannon and Jaynes. For model two-electron spin compensated systems, some analytic progress is first reported. The Jaynes entropy is clearly…

We present quantum electron transport theory that incorporates dynamical effects of motion of atoms on electrode-molecule interfaces in the calculations of the electric current. The theory is based on non-equilibrium Green's functions. We…

The continuous scaling of metal-oxide-semiconductor field-effect transistors (MOSFETs) has led to device geometries where charged carriers are increasingly confined to ever smaller channel cross sections. This development is associated with…

In this overview we provide a general introduction to metal-insulator transitions, with focus on specific mechanisms that can localize the electrons in absence of magnetic or charge ordering, and produce well defined quantum critical…

Quantum computation is one of the most promising new paradigms for the simulation of physical systems composed of electrons and atomic nuclei, with applications in chemistry, solid-state physics, materials science, and molecular biology.…

We present a theory of tunneling and resonant transitions in one-dimensional molecular systems which is based on Green's function theory of electron sub-barrier scattering off the structural units (or functional groups) of a molecular…

We establish a link between quantum mechanical molecular simulations and the transfer matrix of a molecule. The transfer matrix (T-matrix) of an object provides a complete description of its electromagnetic response. Once the T-matrices of…

Efficient electronic structure methods can be built around efficient tensor representations of the wavefunction. Here we describe a general view of tensor factorization for the compact representation of electronic wavefunctions. We use…

We prove the decomposition of arbitrary diagonal operators into tensor and matrix products of smaller matrices, focusing on the analytic structure of the resulting formulas and their inherent symmetries. Diagrammatic representations are…

We explore a new class of computationally feasible approximations of the two-body density matrix as a finite sum of tensor products of single-particle operators. Physical symmetries then uniquely determine the two-body matrix in terms of…

The methods of quantum chemistry and solid state theory to solve the many-body problem are reviewed. We start with the definitions of reduced density matrices, their properties (contraction sum rules, spectral resolutions, cumulant…

A phenomenological method based on the natural orbital representation is applied to construct the ground state one-body density matrix which describes correctly both density and momentum distributions in $^{4}He$, $^{16}O$ and $^{40}Ca$…

We present an ab initio approach to electronic transport in nanoscale systems which includes electronic correlations through the GW approximation. With respect to Landauer approaches based on density-functional theory (DFT), we introduce a…

Favorably scaling numerical time-dependent many-electron techniques such as time-dependent density functional theory (TDDFT) with adiabatic exchange-correlation potentials typically fail in capturing highly correlated electron dynamics. We…

Various theoretical methods address transport effects in quantum dots beyond single-electron tunneling while accounting for the strong interactions in such systems. In this paper we report a detailed comparison between three prominent…

We use projector operators to correct the Kohn-Sham Hamiltonian of density functional theory (KS-DFT) so that the resulting mean-field scheme yields, in finite systems, virtual orbitals and energy gaps in better agreement with those…

Ab initio modeling of molecular electronics is nowadays routinely performed by combining the Density Functional Theory (DFT) and Nonequilibrium Green function (NEGF) techniques. This method has its roots in the current formula given by Meir…