相关论文: Partition potential for hydrogen-bonding in formic…

A fermion ground state energy functional is set up in terms of particle density, relative pair density, and kinetic energy tensor density. It satisfies a minimum principle if constrained by a complete set of compatibility conditions. A…

We theoretically study spin-$1/2$ fermions confined to two spatial dimensions and experiencing isotropic short-range attraction in the presence of both spin-orbit coupling and Zeeman spin splitting - a prototypical system for developing…

Rearrangement mechanisms of the water dimer and the cage form of the water hexamer are examined theoretically with particular reference to tunneling splittings and spectroscopy. The three lowest barrier rearrangements of the water dimer are…

We discuss the local density approximation approach to calculating the ground state energy of a one-dimensional Fermi gas containing a single impurity, and compare the results with exact numerical values that we have for up to 11 particles…

Protein molecules often self-assemble by means of non-covalent physical bonds to form extended filaments, such as amyloids, F-actin, intermediate filaments, and many others. The kinetics of filament growth is limited by the disassembly…

Fluids in nanopores are of importance for many engineering applications, including energy storage in supercapacitors, hydrocarbons recovery from unconventional sources, or water desalination. Thermodynamic properties of fluids confined in…

We consider bound and scattering states of the one-dimensional dimer formed by two coupled non-identical atoms when one of them also interacts with the zero-range potential located at the origin. By calculating the dimer localized and…

Cold atoms embedded in a degenerate Fermi system interact via a fermionic analog of the Casimir force, which is an attraction of a -1/r form at distances shorter than the Fermi wavelength. Interestingly, the hydrogenic two-body bound states…

Dendrimers are characterized by special features that make them promising candidates for many applications. Here we focus on two such applications: dendrimers as light harvesting antennae, and dendrimers as molecular amplifiers, which may…

Hydrogen is one of the prime candidates for clean energy source with high energy density. However, current industrial methods of hydrogen production are difficult to provide hydrogen with high purity, thus hard to meet the requirements in…

We demonstrate for the first time a tight binding model for water incorporating polarizable anions. A novel aspect is that we adopt a "ground up" approach in that properties of the monomer and dimer only are fitted. Subsequently we make…

The donor binding energies associated with the ground state and a few excited states, are computed as a function of the dot size and the impurity position within two and three dimensional GaAs quantum dots. The calculation has been done…

Novel low-band-gap copolymer oligomers are proposed on the basis of density functional theory (DFT) quantum chemical calculations of photophysical properties. These molecules have an electron donor-accepter (D-A) architecture involving…

A theoretical model for the effect of water hydrogen bonding on the thermodynamics of hydrophobic hydration is proposed as a combination of the classical density functional theory with the recently developed probabilistic approach to water…

This study investigates the electrochemical behavior and decomposition pathways of four monomers, namely PMC, PMC-OH, PeMC-OH, and DEO-EA, which are potential candidates for polymer electrolytes in solid-state batteries. Density functional…

We assess the applicability of Alchemical Perturbation Density Functional Theory (APDFT) for quickly and accurately estimating deprotonation energies. We have considered all possible single and double deprotonations in one hundred small…

We introduce a major theoretical generalization of existing techniques for handling the three-body problem that accurately describes the interactions among four fermionic atoms. Application to a two-component Fermi gas accurately determines…

We evaluate analytically some ground state properties of two-dimensional harmonically confined Fermi vapors with isotropy and for an arbitrary number of closed shells. We first derive a differential form of the virial theorem and an…

The Lorentz contraction of bound states in field theory is often appealed to in qualitative descriptions of high energy particle collisions. Surprisingly, the contraction has not been demonstrated explicitly even in simple cases such as the…

The absorption energy of atomic hydrogen at rotated graphene bilayers is studied using ab initio methods based on the density functional theory including van der Waals interactions. We find that, due to the surface corrugation induced by…