相关论文: A Dipole Polarizable Potential for Reduced and Dop…
This preliminary study presents a simple modulation scheme to dynamically create time-averaged optical potentials to trap colloidal particles using acousto-optical modulation. The method provides access to control experimentally relevant…
Using the optimized effective potential method in conjunction with the semi-analytical approximation due to Krieger, Li and Iafrate, we have performed fully self-consistent exact exchange-only density-functional calculations for diatomic…
The static electric dipole polarizability of $\mathrm{Na_N}$ clusters with even N has been calculated in a collective, axially averaged and a three-dimensional, finite-field approach for $2\le N \le 20$, including the ionic structure of the…
In this work we define single-particle potentials for a positron and a positronium atom interacting with light atoms (H, He, Li and Be) by inverting a single-particle Schr\"odinger equation. For this purpose, we use accurate energies and…
To reproduce the diamond structure of silicon, double lattice (DL) potential constructed from two interatomic potentials for face centered cubic (fcc) lattice, is proposed for molecular dynamics (MD) simulations. For the validity test of MD…
Attention: this version-$2$ of the manuscript differs from its previously uploaded version-$1$ (arXiv:1112.6158v1) and subsequently published in 2012 J. Phys. B \textbf{45} 105102 only by a removed typo in Eq.(2) of version-$1$; there was…
Molecules can form myriad crystalline polymorphs, each with distinct properties affecting their performance across diverse applications, from pharmaceuticals to functional materials and more. Predicting the thermodynamically most stable…
The potential applications of dilute magnetic oxides (DMOs) in magneto-optic and spintronic devices have attracted significant attention, although understanding their magnetic behavior is complex due to intricate interactions of intrinsic…
We propose a novel approach to dimensionality reduction combining techniques of metric geometry and distributed persistent homology, in the form of a gradient-descent based method called DIPOLE. DIPOLE is a dimensionality-reduction…
We report a classical interatomic force field for TiO$_2$, which has been parameterized using density functional theory forces, energies, and stresses in the rutile crystal structure. The reliability of this new classical potential is…
CrCoNi medium-entropy alloys exhibit exceptional mechanical properties arising from pronounced chemical complexity, including short-range order (SRO), and low stacking fault energy, posing challenges for large-scale atomistic simulations.…
The influence of defect dipoles on the electrocaloric effect (ECE) in acceptor doped BaTiO$_3$ is studied by means of lattice-based Monte-Carlo simulations. A Ginzburg-Landau type effective Hamiltonian is used. Oxygen vacancy-acceptor…
This paper gives a systematic method for constructing an N-body potential, approximating the true potential, that accurately captures meso-scale behavior of the chemical or biological system using pairwise potentials coming from…
Several errors in Refs. [1, 2] are corrected related to the optical trapping potentials for a state-insensitive, compensated nanofiber trap for the D2 transition of atomic Cesium. Section I corrects our basic formalism in Ref. [1] for…
Polar diatomic molecules that have, or are expected to have a $^2\Sigma_{1/2}$-ground state are studied systematically with respect to simultaneous violation of parity $\mathcal{P}$ and time-reversal $\mathcal{T}$ with numerical methods and…
Deterministic control of excitonic properties is key to advancing nanoscale optoelectronic and quantum technologies and to understanding diverse physical, optical, chemical, and biological phenomena. At the molecular scale, these properties…
We offer the parameter, interpreted as the "chemical potential", which is sensitive to the first order phase transition: it must decrease with number of evaporating (produced) particles (hadrons) if the (interacting hadron or/and QCD…
We introduce a novel approach to sample the canonical ensemble at constant temperature and applied electric potential. Our approach can be straightforwardly implemented into any density-functional theory code. Using thermopotentiostat…
Anisotropic pseudopotential relevant to collisions of two particles polarized by external field is rigorously derived and its properties are investigated. Such low-energy pseudopotential may be useful in describing collective properties of…
Different computational methods are employed to evaluate elastic (rotationally summed) integral and differential cross sections for low energy (below about 10 eV) positron scattering off gas-phase C$_2$H$_2$ molecules. The computations are…