相关论文: Electronic Energy Singularities of Weakly H-bonded…
DNA is the most important biological molecule, and its hydration contributes essentially to the structure and functions of the double helix. We analyze the microhydration of the individual bases of nucleic acids and their methyl derivatives…
A multiscale approach was adopted for the calculation of confined states in self-assembled semiconductor quantum dots (QDs). While results close to experimental data have been obtained with a combination of atomistic strain and…
We investigate the time-dependent transport properties of single and double quantum-impurity systems based on the hierarchical equations of motion (HEOM) approach. In the Kondo regime, the dynamical current in both cases is found…
We perform a systematic investigation of the electronic properties of the $^2\Sigma^+$ ground state of Li-alkaline-earth dimers. These molecules are proposed as possible candidates for quantum simulation of lattice-spin models. We apply…
Hydrogen bonding plays a crucial role in biology and technology, yet it remains poorly understood and quantified despite its fundamental importance. Traditional models, which describe hydrogen bonds as electrostatic interactions between…
We study a single electron confined in a uniform-torsion medium, a continuum model of a screw dislocation density, in a perpendicular magnetic field, and in the presence of an Aharonov--Bohm flux. Torsion alone produces radial confinement…
Numerous experimental indications suggest that the Hume-Rothery mechanism plays an important role in stabilizing quasicrystalline and amorphous phases. However, the exponential damping of the conventional Friedel oscillations at the…
It is assumed that the two-component spinor formalisms for curved spacetimes that are endowed with torsionful affine connexions can supply a local description of dark energy in terms of classical massive spin-one uncharged fields. The…
Interactions between negatively charged aluminosilicate species and positively charged metal cations are critical to many important engineering processes and applications, including sustainable cements and aluminosilicate glasses. In an…
The energy band structures caused by self-energy shifting that results in bound energy levels broadening and merging in warm dense aluminum and beryllium are observed. An energy band theory for warm dense matter (WDM) is proposed and a new…
We report benchmark results for one-dimensional (1D) atomic and molecular systems interacting via the Coulomb operator $|x|^{-1}$. Using various wavefunction-type approaches, such as Hartree-Fock theory, second- and third-order…
The ground-state permanent dipole moments (PDMs) and molecular dipole polarizabilities (DPs) of open-shell alkaline-earth monofluorides, and atomic DPs of alkaline-earth- and fluorine atoms are reported at the Kramers-restricted…
Heavy polar diatomic molecules are currently among the most promising probes of fundamental physics. Constraining the electric dipole moment of the electron (eEDM), in order to explore physics beyond the Standard Model, requires a synergy…
Quantum chemistry calculations provide the potential energy between two carbon atoms in ethane (H$_3$C$-$CH$_3$), ethene (H$_2$C$=$CH$_2$), and ethyne (HC$\equiv$CH) as a function of the atomic distance. Based on the energy function for the…
Ground state energy estimation in physical, chemical, and materials sciences is one of the most promising applications of quantum computing. In this work, we introduce a new hybrid approach that finds the eigenenergies by collecting…
In this paper, we discuss the dissociative electron attachment process in Ammonia. Kinetic energy and angular distributions of H^{-} and NH_{2}^{-} fragment anions across the two well known resonances at 5.5 eV and 10.5 eV are reported. The…
The spin half Heisenberg antiferromagnet on the Kagome lattice, is mapped by Contractor Renormalization to a Spin-Pseudospin Hamiltonian on the triangular superlattice. Variationally, we find a ground state with columnar dimer order. Dimer…
An alternative multipole expansion of the correlation term is derived. Modified spherical Bessel type functions which simplify as a summation of multiple orders of basic trigonometric functions are generated from this new method. We use…
Energy spectra and spin configurations of a system of N=4 electrons in lateral double quantum dots (quantum dot Helium molecules) are investigated using exact diagonalization (EXD), as a function of interdot separation, applied magnetic…
The ground-state energy and density of four low-energy conformations of the formic acid dimer were calculated via Partition Density Functional Theory (PDFT). The differences between isolated and PDFT monomer densities display similar…