Related papers: Chemical Potential of Integer Electron Systems
Understanding the response of the surface of metallic solids to external electric field sources is crucial to characterize electrode-electrolyte interfaces. Continuum electrostatics offer a simple description of the induced charge density…
Using the Thomas-Fermi approximation, we show that an interacting two dimensional electron gas may be described in terms of fractional exclusion statistics at zero and finite temperatures when the interaction has a short-range component. We…
For a capacitor made of a semiconducting carbon nanotube (CNT) suspended above a metallic gate, Coulomb correlations between individual electrons can lead to a capacitance that is much larger than the geometric capacitance. We argue that…
Electron-electron interactions and correlations form the basis of difficulties encountered in the theoretical solution of problems dealing with multi-electron systems. Accurate treatment of the electron-electron problem is likely to unravel…
We present a theory for rigorous quantum scattering calculations of probabilities for chemical reactions of atoms with diatomic molecules in the presence of an external electric field. The approach is based on the fully uncoupled basis set…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
The calculation of the full counting statistics of the charge within a finite interval of an interacting one-dimensional system of electrons is a fundamental, yet as of now unresolved problem. Even in the non-interacting case, charge…
The chemical potential $\mu$ of a many-body system is valuable since it carries fingerprints of phase changes. Here, we summarize results for $\mu$ for a thre e-dimensional electron liquid in terms of average kinetic and potential energie s…
The grand potential $\Omega$ and the response $R = - \partial \Omega /\partial x$ of a phase-coherent confined noninteracting electron gas depend sensitively on chemical potential $\mu$ or external parameter $x$. We compute their…
We extend our density matrix embedding theory (DMET) [Phys. Rev. Lett. 109 186404 (2012)] from lattice models to the full chemical Hamiltonian. DMET allows the many-body embedding of arbitrary fragments of a quantum system, even when such…
Recent DFT (density functional theory) simulations showed that metals have a hitherto overlooked symmetry termed "hidden scale invariance" [Hummel {\em et al.}, Phys. Rev. B {\bf{92}}, 174116 (2015)]. According to isomorph theory, this…
Adsorbed transition metal atoms can have partially filled $d$- or $f$-shells due to strong on-site Coulomb interaction. Capturing all effects originating from electron correlation in such strongly correlated systems is a challenge for…
A one parameter expression for the single ionization cross-section of atoms by electron impact is presented. Using this expression, the agreement obtained with available experimental data for 45 elements (from ionization threshold up to 200…
Rydberg atoms and beams of ultracold polar molecules have become highly useful experimental tools in recent years. There is therefore a need for accessible calculations of interaction potentials between such particles and nearby surfaces…
A linearly coupled chain of spin-polarized quantum dots is investigated under the condition that the number of electrons is equal to or less than the number of the dots. The chemical potential of the system, $\mu_{N}=E(N)-E(N-1)$,…
We first develop a descriptor-based representation of atomic environments by devising two local similarity indices defined from an atom-partitioned quantum-chemical descriptor. Then, we employ this representation to explore the size-,…
We analyze a model problem representing a multi-electronic molecule sitting on a metal surface. Working with a reduced configuration interaction Hamiltonian, we show that one can extract very accurate ground state wavefunctions as compared…
We show that the energy levels predicted by a 1/N-expansion method for an N-dimensional Hydrogen atom in a spherical potential are always lower than the exact energy levels but monotonically converge towards their exact eigenstates for…
Our electronic structure theory for crystalline solids is commonly built on the periodic potential assumption $V(\mathbf r)=V(\mathbf r+\mathbf R)$ for every lattice translation $\mathbf R$, enabling Bloch eigenstates, crystal momentum as a…
The measurement of the electronic structure of metal alloys is hampered by the in-applicability of conventional quantum oscillation measurements owing to electron scattering by thermal or alloy disorder. Recent advancements in the study of…