Related papers: Accurate multireference study of Si3 electronic ma…
We developed and validated an accurate inter-atomic potential for molecular dynamics simulation in cubic silicon carbide (3C-SiC) using a deep learning framework combined with smooth Ziegler-Biersack-Littmark (ZBL) screened nuclear…
The system of three ${}^4\mathrm{He}$ atoms with realistic interactions is studied in the momentum-space framework. It is demonstrated that short and long-range difficulties encountered in the coordinate-space calculations can be reliably…
Atomistic simulations of electrochemical interfaces remain challenging due to the long time scales required to adequately sample the structure of the electric double layer. The emergence of efficient, short-range machine learning…
The spinel, MgTi$_2$O$_4$, undergoes a transition into a dimerized state at low temperatures that is expected to be a spin singlet. However, no signature of a singlet-triplet transition has been discovered, in part due to the difficulty of…
Accurate potential energy surfaces (PESs) have been determined for the $^3$A$'$ and $^3$A$''$ states of N$_2$O using electronic structure calculations at the multireference configuration interaction level with Davidson correction (MRCI+Q)…
We map the three-body problem in two dimensions onto one particle in a three dimensional potential treatable by a purposely-developed boundary-matching-matrix method. We evaluate binding energies of trions $X^{\pm}$, excitons bound by a…
We investigate triatomic molecules that consist of two ground state atoms and a highly excited Rydberg atom, bound at large internuclear distances of thousands of \AA ngstroms. In the molecular state the Rydberg electron is in a…
The energy spectrum of a 3-level atomic system in the $\Xi$-configuration is studied. This configuration presents a triple point independently of the number of atoms, which remains in the thermo- dynamic limit. This means that in a vicinity…
We start with a discussion of a phase diagram and three special collision energies: (i) the first touching of the mixed phase; (ii) the softest point; (iii) the critical point. We then proceed to more details about the role a massless…
Polymer electrolytes are intensely investigated for use as solid electrolytes in next generation lithium-ion and lithium-metal batteries. However, little is known about the structural and dynamical properties of polymer electrolytes close…
Based on first-principles calculation we predict two new thermodynamically stable layered-phases of silicon, named as silicites, which exhibit strong directionality in the electronic and structural properties. As compared to silicon…
Ultralong-range Rydberg trimer molecules are spectroscopically observed in an ultracold gas of Cs($nd_{3/2}$) atoms. The atomic Rydberg state anisotropy allows for the formation of angular trimer states, whose energies may not be obtained…
We report on total-energy electronic structure calculations in the density-functional theory performed for the ultra-thin atomic layers of Si on Ag(111) surfaces. We find several distinct stable silicene structures:…
Wavefunction and interaction effects in the addition spectrum of a Coulomb blockaded many electron quantum ring are investigated as a function of asymmetrically applied gate voltages and magnetic field. Hartree and exchange contributions to…
We re-investigate the famous Mollow triplet and show that most of the well-known quantum characteristics of the Mollow triplet--including incoherent emission and a non-standard dependence of the sidebands on detuning--can be recovered…
The coupling energies between the buckled dimers of the Si(001) surface were determined through analysis of the anisotropic critical behavior of its order-disorder phase transition. Spot profiles in high-resolution low-energy electron…
From organic electronics to biological systems, understanding the role of intermolecular interactions between spin pairs is a key challenge. Here we show how such pairs can be selectively addressed with combined spin and optical…
Relativistic, quantum electrodynamics, as well as non-adiabatic corrections and couplings, are computed for the b $^3\Pi_\mathrm{g}$ and c $^3\Sigma_\mathrm{g}^+$ electronic states of the helium dimer. The underlying Born-Oppenheimer…
Donor-based quantum devices in silicon are attractive platforms for universal quantum computing and analog quantum simulations. The nearly-atomic precision in dopant placement promises great control over the quantum properties of these…
The three-body recombination coefficient of a trapped ultracold atomic system, together with the corresponding two-body scattering length $a$, allow us to predict the energy $E_3$ of the shallow trimer bound state, using a universal scaling…