相关论文: Actinide chemistry using singlet-paired coupled cl…
Despite their high accuracy, standard coupled cluster models cannot be used for nonadiabatic molecular dynamics simulations because they yield unphysical complex excitation energies at conical intersections between same-symmetry excited…
In this study, the structural, electronic and vibrational properties of thinnest possible Cadmium crystal are investigated by performing first-principle calculations. Total energy optimization and dynamic stability calculations reveal that…
We introduce a generalization of the quantum electrodynamic coupled cluster (QED-CC)wave function ansatz, to describe the strongly coupled light-matter system in an unpolarized optical Fabry-P\'erot cavity. This is achieved by explicitly…
By means of extensive simulations, we investigate concentrated solutions of globular single-chain nanoparticles (SCNPs), an emergent class of synthetic soft nano-objects. By increasing the concentration, the SCNPs show a reentrant behaviour…
"Addition-by-subtraction" coupled cluster (CC) approaches provide a promising approach to treating the difficult strong correlation problem by simplifying the standard CC equations. In a separate vein, linearized CC methods have drawn…
The aim of this work is to develop the relevant formalism for performing coupled-cluster (CC) calculations in nuclear matter and neutron star matter, including thereby important correlations to infinite order in the interaction and testing…
The series of nickel-oxide compounds LaNiO$_3$ (formal Ni$(d^7)$), La$_2$NiO$_4$ (formal Ni$(d^8)$) and LaNiO$_2$ (formal Ni$(d^9)$) is investigated by first-principles many-body, using a combination of density functional theory,…
Crystalline acetanilide is a an organic solid with peptide bond structure similar to that of proteins. Two states appear in the amide I spectral region having drastically different properties: one is strongly temperature dependent and…
The evolution of quadrupole and octupole collectivity and their coupling is investigated in a series of even-even isotopes of the actinide Ra, Th, U, Pu, Cm, and Cf with neutron number in the interval $130\leqslant N\leqslant 150$. The…
Previous attempts at segmenting molecular line maps of molecular clouds have focused on using position-position-velocity data cubes of a single line to separate the spatial components of the cloud. In contrast, wide field spectral imaging…
Tailored coupled cluster theory represents a computationally inexpensive way to describe static and dynamical electron correlation effects. In this work, we scrutinize the performance of various tailored coupled cluster methods externally…
Singlet $S$-wave superfluidity of dilute neutron matter is studied within the correlated BCS method, which takes into account both pairing and short-range correlations. First, the equation of state (EOS) of normal neutron matter is…
We investigated cluster correlation and nuclear voricity in low-lying $1^-$ states of $^{24}$Mg within antisymmetrized molecular dynamics framework. We found that the toroidal and compressional dipole modes separately appear as the $K=1$…
We present our successful implementation of the quantum electrodynamics coupled-cluster method with single and double excitations (QED-CCSD) for electronic and bosonic amplitudes, covering both individual and mixed excitation processes…
We study the combination of orbital-optimized density cumulant theory and a new parameterization of the reduced density matrices in which the variables are the particle-hole cumulant elements. We call this combination O$\lambda$DCT. We find…
The fundamental non-Hermitian nature of the forms of coupled-cluster (CC) theory widely used in quantum chemistry has usually been viewed as a negative, but the present letter shows how this can be used to advantage. Specifically, the…
In this paper, we explore experimentally the phase behavior of a dense active suspension of self- propelled colloids. In addition to a solid-like and a gas-like phase observed for high and low densities, a novel cluster phase is reported at…
Highly-symmetric three-band Hubbard Cu-O clusters have peculiar properties when the hole number is such that they admit W=0 hole pairs. These are two-hole eigenstates of the on-site Hubbard repulsion with eigenvalue 0, get bound by…
We investigate the core-level ionization energies of the bare uranyl ion (UO$_2^{2+}$) and its interaction with X-rays when it is hosted in the Cs$_2$UO$_2$Cl$_4$ crystalline environment using a recent implementation of the…
In this paper, we report on the implementation of CC2 and CC3 in the context of molecules in finite magnetic fields. The methods are applied to the investigation of atoms and molecules through spectroscopic predictions and geometry…