Related papers: Transition moments for STEOM-CCSD with core triple…
With rapid progress being made in the development of platforms for quantum computation, there has been considerable interest in whether present-day and near-term devices can be used to solve problems of relevance. A commonly cited…
Fission in 3He and 4He induced reactions at excitation energies between the fission barrier and 140 MeV has been investigated. Twentythree fission excitation functions of various compound nuclei in different mass regions are shown to scale…
We study the sensitivities of the directed flow in Au+Au collisions on the equation of state (EoS), employing the transport theoretical model JAM. The EoS is modified by introducing a new collision term in order to control the pressure of a…
Cavity quantum electrodynamics (QED) generalizations of time-dependent (TD) density functional theory (DFT) and equation-of-motion (EOM) coupled-cluster (CC) theory are used to model small molecules strongly coupled to optical cavity modes.…
The Trotterized Unitary Coupled Cluster Single and Double (UCCSD) ansatz has recently attracted interest due to its use in Variation Quantum Eigensolver (VQE) molecular simulations on quantum computers. However, when the size of molecules…
Electromagnetic transient (EMT) simulation is a crucial tool for power system dynamic analysis because of its detailed component modeling and high simulation accuracy. However, it suffers from computational burdens for large power grids…
Tensor networks, particularly the tensor train (TT) format, have emerged as powerful tools for high-dimensional computations in physics and computer science. In solving coupled differential equations, such as those arising from stochastic…
In single-reference coupled-cluster (CC) methods, one has to solve a set of non-linear polynomial equations in order to determine the so-called amplitudes which are then used to compute the energy and other properties. Although it is of…
In this work, we introduce a correction to the unitary coupled cluster method with single and double excitations (UCCSD) that incorporates the effects of missing triple excitations through a treatment that is correct through fifth-order in…
We propose a new experimental technique for cyclic voltammetry, based on the first-order reversal curve (FORC) method for analysis of systems undergoing hysteresis. The advantages of this electrochemical FORC (EC-FORC) technique are…
Phase transitions of small isolated systems are signaled by the shape of the caloric equation of state e^*(T), the relationship between the excitation energy per nucleon e^* and temperature. In this work we compare the experimentally…
In the present work we attempt to study the cluster model in the transition metal region. The spectrum fitting method is studied for the selected nuclei (88,90,92^Sr, 92,94^Zr, 98,100^Mo, 100,102,104, 106^Ru, 108,110^Pd and…
We calculate for the first time the electric dipole moment (EDM) of the $^6$Li nucleus within the alpha + p + n three-body cluster model using the Gaussian expansion method, assuming the one meson exchange P, CP-odd nuclear forces. It is…
Cyclobutadiene is a well-known playground for theoretical chemists and is particularly suitable to test ground- and excited-state methods. Indeed, due to its high spatial symmetry, especially at the $D_{4h}$ square geometry but also in the…
We propose a new, cyclic-voltammetry based experimental technique that can not only differentiate between discontinuous and continuous phase transitions in an adsorbate layer, but also quite accurately recover equilibrium behavior from…
Electronic structure of HCl+ and HBr+ molecular ions is calculated using the symmetry-adapted-cluster configuration interaction (SAC-CI) method. In this paper, we analyse dipole moments (DM) for a series of low-lying six 2Pi-states and…
The advent of powerful laser sources has made it possible to observe a relatively large cross section of the excited state of Hydrogen atom. This is due to the effect of joint collisions of a linearly polarized $N$-photon and high-energy…
In this article we study the effects of higher body excitations in the relativistic CC calculations for atoms and ions with one valence electron using Fock-space CCSD, CCSD(T) and its unitary variants. The present study demonstrates that…
Predictions of the spectroscopic properties of low-lying states are critical for nuclear structure studies, but are problematic for nuclei with an odd nucleon due to the interplay of the unpaired single particle with nuclear collective…
Structural phase transitions often couple to magnetic and electronic degrees of freedom, enabling emergent phenomena in solids. In high-entropy oxides (HEOs), which typically stabilize in highly symmetric cubic phases, such transitions are…