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Dynamic processes in dispersions of charged spherical particles are of importance both in fundamental science, and in technical and bio-medical applications. There exists a large variety of charged-particles systems, ranging from…
Reporting extensions of a recently developed approach to density functional theory with correct long-range be-havior (Phys. Rev. Lett. 94, 043002 (2005)). The central quantities are a splitting functional gamma[n] and a complementary…
Structure-function relationships constitute an important tool to investigate the fundamental principles of molecular electronics. Most commonly, this involves identifying a potentially important molecular structural element, followed by…
We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…
A new statistical model for the combined effects of decoherence, energy redistribution and dissipation on electron transport in large quantum systems is introduced. The essential idea is to consider the electron phase information to be lost…
Single-molecule pulling techniques have emerged as versatile tools for probing the noncovalent forces holding together the secondary and tertiary structure of macromolecules. They also constitute a way to study at the single-molecule level…
Molecular junctions comprise small molecules on the order of one or a few nanometers in length, chemically attached to two electrodes of metal or semiconductors. They have recently been identified as promising candidates for…
A recently developed model that unifies the ballistic and diffusive transport mechanisms is applied in a theoretical study of carrier transport across potential barriers at grain boundaries in microcrystalline semiconducting materials. In…
Traditionally, the understanding of quantum transport, coherent and ballistic1, relies on the measurement of macroscopic properties such as the conductance. While powerful when coupled to statistical theories, this approach cannot provide a…
Among all fluids, water has always been of special concern for scientists from a broad variety of research fields due to its rich behavior. In particular, some questions remain unanswered nowadays concerning the temperature dependence of…
Recent progress in measuring the transport properties of individual molecules has triggered a substantial demand for {\it ab initio} transport calculations. Even though program packages are commercially available and placed on custom…
We study the statistical properties of currents in two particular systems of capacitively coupled parallel transport channels. In the first system, each transport channel contains a single quantum dot in contact with two electron…
We describe electron transport through small metallic grains with Coulomb blockade effects beyond the perturbative regime. For this purpose we study the real-time evolution of the reduced density matrix of the system. In the first part of…
Conduction of electrons in matter is ultimately described by quantum mechanics. Yet at low frequency or long time scales, low temperature quantum transport is perfectly described by this very simple idea: electrons are emitted by the…
We investigate path-wise observables in experiments on driven colloids in a periodic light field to dissect selected intricate transport features, kinetics, and transition-path time statistics out of thermodynamic equilibrium. These…
(WORDS: QUANTUM DOTS, COLLECTIVE TRANSPORT, PHYSICAL EXAMPLE OF KPZ) Collective charge transport is studied in one- and two-dimensional arrays of small normal-metal dots separated by tunnel barriers. At temperatures well below the charging…
We investigate the interplay of quantum interference effects and electronic-vibrational coupling in electron transport through single-molecule junctions, employing a nonequilibrium Green's function approach. Our findings show that inelastic…
Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…
The most challenging scenario for Kohn-Sham density functional theory, that is when the electrons move relatively slowly trying to avoid each other as much as possible because of their repulsion (strong-interaction limit), is reformulated…
Dream of developing molecule-based logic and memory device is more than 70-year-old. Presently, molecule-based devices are also considered for quantum computation hardware. The recent studies have shown the molecule connected to metal leads…