相关论文: Highly accurate calculations of the rotationally e…

We propose an excited-state molecular dynamics simulation method based on variational quantum algorithms at a computational cost comparable to that of ground-state simulations. We utilize the feature that excited states can be obtained as…

The bound state spectra of the doublet states in three-electron atomic systems are investigated. By using different variational expansions we determine various bound state properties in these systems. Such properties include the…

Triply heavy baryons are very interesting systems analogous to heavy quarkonia, but are difficult to access experimentally. Lattice QCD can provide precise predictions for these systems, which can be compared to other theoretical…

We performed bound state calculations to obtain the first few vibrational states for the Ar_3 molecular system. The equations used are of Faddeev-type and are solved directly as three-dimensional equations in configuration space, i.e.…

After the study of the three body molecular system H$_2^+$ ({\it J. Phys. B: At. Mol. Opt. Phys.} {\bf 45} 065101), its isotopomer, the deuterium molecular ion D$_2^+$ is studied. The three-body Schr\"odinger equation is solved using the…

Studying of the relativistic three-body bound state in a three-dimensional (3D) approach is a necessary first step in a process to eventually perform scattering calculations at GeV energies, where partial-wave expansions are not useful. To…

The nonrelativistic energies of the homonuclear ion T$_2^+$ are calculated for the ground state using the Lagrange-mesh method as was done for the isotopomers H$_2^+$ and D$_2^+$ ({\it J. Phys. B: At. Mol. Opt. Phys.} {\bf 45} 065101 and…

Using the effective rotational Hamiltonian method, we have conducted an analysis of the D218O ground and the first excited vibration state rotational energy levels. The analysis was based on the effective Hamiltonians represented in several…

We solve the Faddeev bound-state equations for three particles with simple two-body nonlocal, separable potentials that yield a scattering length twice as large as a positive effective range, as indicated by some lattice QCD simulations.…

Long-range bound states of the excited heteronuclear 3He*--4He* system that dissociate to either 3He(1s2s 3S_1) + 4He(1s2p 3P_j) or 3He(1s2p 3P_j) + 4He(1s2s 3S_1), where j=0, 1, 2, are investigated using both single-channel and…

The possibility of using quantum computers for electronic structure calculations has opened up a promising avenue for computational chemistry. Towards this direction, numerous algorithmic advances have been made in the last five years. The…

We propose a state-specific orbital optimization scheme for improving the accuracy of excited states of the electronic structure Hamiltonian for the use on near-term quantum computers, which can be combined with any overlap-based…

We present here the results of our relativistic many-body calculations of various properties of the first six low-lying excited states of indium. The calculations were performed using the relativistic coupled-cluster method in the framework…

A direct orbital optimization method is presented for density functional calculations of excited electronic states using either a real space grid or a plane wave basis set. The method is variational, provides atomic forces in the excited…

The calculation of molecular excited states is critically important to decipher a plethora of molecular properties. In this manuscript, we develop an equation of motion formalism on top of a bi-exponentially parametrized ground state…

Bottomonium S-wave states were studied using lattice NRQCD. Masses of ground and excited states were calculated using multiexponential fitting to a set of correlation functions constructed using both local and wavefunction-smeared…

Excited states of molecules lie in the heart of photochemistry and chemical reactions. The recent development in quantum computational chemistry leads to inventions of a variety of algorithms that calculate the excited states of molecules…

Three-dimensional (3D) Faddeev integral equations are solved for three-body (3B) bound state problem without using the partial wave (PW) form of low momentum two-body (2B) interaction $V_{low-k}$ which is constructed from spin independent…

Determining quantum excited states is crucial across physics and chemistry but presents significant challenges for variational methods, primarily due to the need to enforce orthogonality to lower-energy states, often requiring…

Calculations of highly excited and delocalized molecular vibrational states are computationally challenging tasks, which strongly depends on the choice of coordinates for describing vibrational motions. We introduce a new method that…