相关论文: The LDA-1/2 method applied to atoms and molecules
This paper presents two methods for approximating the performance of coded multicarrier systems operating over frequency-selective, quasi-static fading channels with non-ideal interleaving. The first method is based on approximating the…
We present a local density approximation (LDA) for one-dimensional (1D) systems interacting via the soft-Coulomb interaction based on quantum Monte-Carlo calculations. Results for the ground-state energies and ionization potentials of…
We report a method for the evaluation of the one-loop self-energy, to all orders in the external binding field, using a Gaussian basis set expansion. This choice of basis is motivated by its widespread use in molecular calculations. For a…
Partial-wave analyses (PWA) are an essential tool for studying resonance structures in decays with hadronic multi-body final states. For several years, more model-independent approaches to such analyses have been used for various decay…
Structural and electronic properties of hypothetical zinc blende Tl(x)Ga(1-x)N alloys have been investigated from first principles. The structural relaxation, preformed within the LDA approach, leads to a linear dependence of the lattice…
Measurements that occur within the internal layers of a quantum circuit -- mid-circuit measurements -- are an important quantum computing primitive, most notably for quantum error correction. Mid-circuit measurements have both classical and…
Quasiparticle energies and fundamental band gaps in particular are critical properties of molecules and materials. It was rigorously established that the generalized Kohn-Sham HOMO and LUMO orbital energies are the chemical potentials of…
We extensively describe our recently established "divide-and-conquer" semiclassical method [M. Ceotto, G. Di Liberto and R. Conte, Phys. Rev. Lett. 119, 010401 (2017)] and propose a new implementation of it to increase the accuracy of…
Nonadiabatic molecular dynamics occur in a wide range of chemical reactions and femtochemistry experiments involving electronically excited states. These dynamics are hard to treat numerically as the system's complexity increases and it is…
Methods of bound-state QED that treat the self-energy contributions to the Lamb shift within the partial-wave expansion usually face the problem of slow convergence of the latter. Inspired by an approach formulated in [J. Sapirstein and K.…
In recent years, half precision floating-point arithmetic has gained wide support in hardware and software stack thanks to the advance of artificial intelligence and machine learning applications. Operating at half precision can…
The GW approximation within many-body perturbation theory is the state of the art for computing quasiparticle energies in solids. Typically, Kohn-Sham (KS) eigenvalues and eigenfunctions, obtained from a Density Functional Theory (DFT)…
We perform an exact spherical geometry finite-size diagonalization calculation for the fractional quantum Hall ground state in three different experimentally relevant GaAs-Al_{x}Ga_{1-x}As systems: a wide parabolic quantum well, a narrow…
Spin-1/2 particles can be used to study inertial and gravitational effects by means of interferometers, particle accelerators, and ultimately quantum systems. These studies require, in general, knowledge of the Hamiltonian and of the…
To meet burning needs of high-resolution pressure-induced line-shape parameters in the UV/visible regions for hot-temperature industrial and atmospheric applications as well as current and future space missions, phase-shift theory is…
Recent advances in nanotechnology have enabled researchers to manipulate small collections of quantum mechanical objects with unprecedented accuracy. In semiconductor quantum dot qubits, this manipulation requires controlling the dot…
Group IB metal halides (CuX and AgX, X=Cl, Br and I) are widely used in optoelectronic devices and photochemical catalysis due to their appropriate optical and electronic properties. First-principles calculations have confronted…
Charge density functional plus $U$ calculations are carried out to examine the validity of molecular $J_\text{eff}$=1/2 and 3/2 state in lacunar spinel GaM$_4$X$_8$ (M = Nb, Mo, Ta, and W). With LDA (spin-unpolarized local density…
In this technical review we give an introduction to optical spectroscopy for layered materials as a powerful, non-invasive tool to access details of the electronic band structure and crystal quality. Potential applications in photonics and…
The linear combination of atomic orbitals (LCAO) is a standard method for studying solids and molecules, it is also known as the tight$-$binding (TB) method. In most of the implementations only the basis set and the coupling constants are…