Related papers: Dramatic changes in electronic structure revealed …
Some of the most spectacular failures of density-functional and Hartree-Fock theories are related to an incorrect description of the so-called static electron correlation. Motivated by recent progress on the N-representability problem of…
Battery electrode surfaces are generally coated with electronically insulating solid films of thickness 1-50 nm. Both electrons and Li+ can move at the electrode-surface film interface in response to the voltage, which adds complexity to…
Short-in-time, broad-in-energy attosecond or few-femtosecond pulses can excite coherent superpositions of several electronic states in molecules. This results in ultrafast charge oscillations known as charge migration. A key open question…
Two dimensional electron systems exhibiting the fractional quantum Hall effects are characterized by a quantized Hall conductance and a dissipationless bulk. The transport in these systems occurs only at the edges where gapless excitations…
The existence of macroscopic shell structure of submicron metal clusters is known for several decades. Since the most studies provide theoretical analysis for clusters of spherical shape, the electron density inhomogeneities caused by shell…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…
Evolution of charged quantum fields under the action of constant nonuniform electric fields is studied. To this end we construct a special generating functional for density operators of the quantum fields with different initial conditions.…
Topological quantum phase transitions are characterised by changes in global topological invariants. These invariants classify many body systems beyond the conventional paradigm of local order parameters describing spontaneous symmetry…
Catastrophic phase inversion, the sudden breakdown of a dense emulsion, occurs when the dispersed majority phase irreversibly exchanges role with the continuous minority phase. This common process has been extensively studied over the past…
We consider the dynamics of noninteracting electrons on a square lattice in the presence of a magnetic flux {\alpha} and a dc electric field E oriented along the lattice diagonal. In general, the adiabatic dynamics of an electron will be…
The electronic structures of element cerium under high pressure remain unclear all the time. We tried to calculate the electronic structures of $\alpha'$, $\alpha"$, and $\epsilon$-Ce which only exist in the presence of pressure, by using…
One-dimensional metals, such as quantum wires or carbon nanotubes, can carry charge in arbitrary units, smaller or larger than a single electron charge. However, according to Luttinger theory, which describes the low-energy excitations of…
Understanding the effects of nonequilibrium on strongly interacting quantum systems is a challenging problem in condensed matter physics. In dimensions greater than one, interacting electrons can often be understood within Fermi-liquid…
The control of the dielectric and conductive properties of device-level systems is important for increasing the efficiency of energy- and information-related technologies. In some cases, such as neuromorphic computing, it is desirable to…
Purely quantum electron systems exhibit intriguing correlated electronic phases by virtue of quantum fluctuations in addition to electron-electron interactions. To realize such quantum electron systems, a key ingredient is dense electrons…
Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…
Improving the accuracy and thus broadening the applicability of electronic density functional theory (DFT) is crucial to many research areas, from material science, to theoretical chemistry, biophysics and biochemistry. In the last three…
In this paper, we investigate the distinctions between realistic quantum chaotic systems and random models from the perspective of observable properties, particularly focusing on the eigenstate thermalization hypothesis (ETH). Through…
We describe procedures to obtain the electronic structure of disordered systems using either tight binding like models or quite directly from ab inito density functional band structure calculations. The band structure is calculated using…
We present a general multi-component density functional theory in which electrons and nuclei are treated completely quantum mechanically, without the use of a Born-Oppenheimer approximation. The two fundamental quantities in terms of which…