相关论文: Extension of the composite CBS-QB3 method to singl…
We use both old and new theoretical developments in QCD dispersion relation constraints on the scalar form factor in the decay K --> \pi l \nu_l to obtain constraints on the strange quark mass. The perturbative QCD side of the calculation…
This work reports a theoretical study of the gas phase unimolecular decomposition of cyclobutane, cyclopentane and cyclohexane by means of quantum chemical calculations. A biradical mechanism has been envisaged for each cycloalkane, and the…
While many studies have been reported on the reactions of aliphatic hydrocarbons, the chemistry of cyclic hydrocarbons has not been explored extensively. In the present work, a theoretical study of the gas-phase unimolecular decomposition…
Singlet fission, a spin-allowed energy transfer process generating two triplet excitons from one singlet exciton, has the potential to dramatically increase the efficiency of organic solar cells. However, the dynamical mechanism of this…
In this work we make further studies of the quadrupole quadrupole interaction used in shell model calculations.Whereas in a previous work we adjusted the single particle energies so as to obtain the rotatonal spectrum of the Elliott model,…
We recently proposed a semi-stochastic approach to converging high-level coupled-cluster (CC) energetics, such as those obtained in the CC calculations with singles, doubles, and triples (CCSDT), in which the deterministic CC($P$;$Q$)…
We have investigated the spectra of light-heavy quarkonia with the use of a quantum-chromodynamic potential model which is similar to that used earlier for the heavy quarkonia. An essential feature of our treatment is the inclusion of the…
We calculate the quantum corrections of the thermodynamic quantities of a system of confined Bosons at finite temperature. Systematically quantum corrections are written in a series of $\hbar$, which is convergent when $kT$ is much larger…
We have investigated the spectra of light-heavy quarkonia with the use of a quantum-chromodynamic potential model which is similar to that used earlier for the heavy quarkonia. An essential feature of our treatment is the inclusion of the…
The iterative qubit coupled cluster (iQCC) method is a systematic variational approach to solve the electronic structure problem on universal quantum computers. It is able to use arbitrarily shallow quantum circuits at expense of iterative…
In this paper, we present a framework for the analytic bootstrap of three-point energy correlators, a crucial observable in $\mathcal{N}=4$ super Yang-Mills theory and quantum chromodynamics (QCD). Our approach combines spherical contour…
Accurately predicting the formation energy of a compound, which describes its thermodynamic stability, is a key challenge in materials physics. Here, we employ many-body quantum Monte Carlo (QMC) with single-reference trial functions to…
The method of QCD sum rules has proven to be particularly useful in heavy quark physics, where a small distance scale is provided by the inverse heavy quark mass. We present two new examples for the application of this method to B-physics:…
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 use previously developed radiative potential method to calculate quantum electrodynamic (QED) corrections to energy levels and electric dipole transition amplitudes for atoms which are used for the study of the parity non-conservation…
We examine the spectra and radiative decays of the cc-bar and bb-bar systems using a model which incorporates the complete one-loop spin-dependent perturbative QCD short distance potential, a linear confining term including (spin-dependent)…
We propose a new method for calculating total energies of systems of interacting electrons, which requires little more computational resources than standard density-functional theories. The total energy is calculated within the framework of…
Variational and perturbative relativistic energies are computed and compared for two-electron atoms and molecules with low nuclear charge numbers. In general, good agreement of the two approaches is observed. Remaining deviations can be…
Electronic energies are calculated for a Hubbard model on the $C_{60}$ molecule using projector quantum Monte Carlo (QMC). Calculations are performed to accuracy high enough to determine the pair binding energy for two electrons added to…
Binding energies of the $^3P_0$ and $^3P_2$ levels of the $1s^2\,2s\,2p$ electron configuration in berylliumlike xenon are rigorously evaluated using ab initio QED approach. All relevant one- and many-electron QED contributions are…