Related papers: Nuclear-electronic orbital second-order coupled cl…
Using the polarisation labelling spectroscopy, we performed the detailed analysis of the level structure of excited electronic states of the $^{39}$KCs molecule in the excitation energy interval between 17500~cm$^{-1}$ and 18600~cm$^{-1}$…
Electronic excited states of molecules are central to many physical and chemical processes, and yet they are typically more difficult to compute than ground states. In this paper we leverage the advantages of quantum computers to develop an…
In this work we describe the rank-reduced variant of the equation-of-motion coupled cluster theory with complete inclusion of single, double, and triple excitations. The advantage of the proposed formalism in comparison with the canonical…
A method of exciting coherent spatial modes of Bose-condensed trapped atoms is considered. The method is based on the resonance modulation of the trapping potential. The population dynamics of coherent modes is analysed. The method makes it…
We present calculations of the ground and excited state energies of spin defects in solids carried out on a quantum computer, using a hybrid classical/quantum protocol. We focus on the negatively charged nitrogen vacancy center in diamond…
In this letter the conceptual and computational implications of the Hartree product type nuclear wavefunction introduced recently within the context of the ab initio non-Born-Oppenheimer Nuclear-electronic orbital (NEO) methodology are…
We show how to divide a coupled multi-spin system into a small subset of ``active'' spins that evolve under chemical shift or scalar coupling operators, and a larger subset of ``spectator'' spins which are returned to their initial states,…
Twin-peak quasi-periodic oscillations (QPOs) are observed in the X-ray power-density spectra of several accreting low-mass neutron star (NS) binaries. In our previous work we have considered several QPO models. We have identified and…
An extensive analysis has been carried out of the performance of standard families of basis sets with the hierarchy of coupled cluster methods CC2, CCSD, CC3 and CCSDT in computing selected Oxygen, Carbon and Nitrogen K-edge (vertical) core…
Working with nuclear magnetic resonance (NMR) in quadrupolar spin systems, in this paper we transfer the concept of atomic coherent state to the nuclear spin context, where it is referred to as pseudo-nuclear spin coherent state…
A scheme for creating NOON-states of the quasi-momentum of ultra-cold atoms has recently been proposed [New J. Phys. 8, 180 (2006)]. This was achieved by trapping the atoms in an optical lattice in a ring configuration and rotating the…
We calculate accurate potential energy curves for a ground-state He$^+$ ion interacting with a He atom in the lowest-energy metastable $^3\!S$ electronic state. We employ the full configuration interaction method, equivalent to exact…
We suggest a simple scheme for creating a NOON state of repulsively interacting Bose atoms in the double-well potential. The protocol consists of two steps. First, by setting atom-atom interactions to zero, the system is driven to the upper…
We use the effective Hamiltonian that we recently fitted against the first 306 experimentally observed vibronic transitions of NO2 [J. Chem. Phys. 119, 5923 (2003)] to investigate the time domain nonadiabatic dynamics of this molecule on…
Utilizing quantum computer to investigate quantum chemistry is an important research field nowadays. In addition to the ground-state problems that have been widely studied, the determination of excited-states plays a crucial role in the…
The study of the nuclear equation-of-state (EoS) is a one of the primary goals of experimental and theoretical heavy-ion physics. The comparison of recent high statistics data from the STAR Collaboration with transport models provides a…
In this work, we derive working equations for the Linear Response pair Coupled Cluster Doubles (LR-pCCD) ansatz and its extension to singles (S), LR-pCCD+S. These methods allow us to compute electronic excitation energies and transition…
We study theoretically and experimentally the electronic relaxation of NO2 molecules excited by absorption of one ~400 nm pump photon. Semi-classical simulations based on trajectory surface hopping calculations are performed. They predict…
A novel approach to rapidly converging high-level coupled-cluster (CC) energetics in an automated fashion is proposed. The key idea is an adaptive selection of the excitation manifolds defining higher-than-two-body components of the cluster…
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…