Related papers: Relativistic equation-of-motion coupled-cluster me…
Using the relativistic coupled-cluster method, we have calculated ionization potentials, E1 matrix elements and dipole polarizabilities of many low-lying states of Ca$^+$. Contributions from the Breit interaction are given explicitly for…
Algebraic diagrammatic construction (ADC) theory is a computationally efficient and accurate approach for simulating electronic excitations in chemical systems. However, for the simulations of excited states in molecules with unpaired…
Relativistic coupled-cluster single-double approximation is used to calculate positron-atom bound states. The method is tested on closed-shell atoms such as Be, Mg, Ca, Zn, Cd, and Hg where a number of accurate calculations is available. It…
Relativistic molecular dynamics are described in ultra-high temperature and MeV energy behaviors. In strongly-coupled systems, the Coulomb electrostatic field is collected in the infinite space, and the electromagnetic fields are added in…
Chemical bonding is a ubiquitous concept in chemistry and it provides a common basis for experimental and theoretical chemists to explain and predict the structure, stability and reactivity of chemical species. Among others, the Energy…
The accurate description of doubly-excited states using conventional electronic structure methods is remarkably challenging, primarily because such excited states require the inclusion of doubly or higher excited configurations or the…
In this study, we report a comprehensive calculation of static dipole polarizabilities for group 12 elements using the finite-field approach in conjunction with the relativistic coupled-cluster method, including single, double, and…
A novel atomistic-continuum method (ACM) based on finite element method (FEM) is proposed to numerically simulate the nano-scaled Poisson's ratio and Young's modulus effect of Lithium (Li) body-centered cubic (BCC) structure. The potential…
A simple formula is obtained for coupling electrons in a complex system to the electromagnetic field. It includes the effect of intra-atomic excitations and nuclear motion, and can be applied in. e.g., first-principles-based simulations of…
We scrutinize the performance of different variants of equation of motion coupled cluster (EOM-CC) methods to predict electronic excitation energies and excited state potential energy surfaces in closed-shell actinide species. We focus our…
In this work, we present frozen natural orbital (FNO) based implementations of equation-of-motion (EOM) coupled-cluster (CC) with singles, doubles, and triples (SDT) for ionization potential (IP), double ionization potential (DIP), electron…
A quasi-relativistic two-component approach for an efficient calculation of $\mathcal{P,T}$-odd interactions caused by a permanent electric dipole moment of the electron (eEDM) is presented. The approach uses a (two-component) complex…
We develop a method based on the relativistic coupled-cluster theory to incorporate a perturbative interaction to the no-pair Dirac-Coulomb atomic Hamiltonian. The method is general and suitable to incorporate any perturbation Hamiltonian…
The embedded atom method (EAM) is one of the most widely used many-body, short-range potentials in molecular dynamics simulations, particularly for metallic systems. To enhance the efficiency of calculating these short-range interactions,…
The static dipole polarizabilities of group 11 elements (Cu, Ag, and Au) are computed using the relativistic coupled-cluster method with single, double, and perturbative triple excitations. Three types of relativistic effects on dipole…
We describe a coupled cluster framework for coupled systems of electrons and phonons. Neutral and charged excitations are accessed via the equation-of-motion version of the theory. Benchmarks on the Hubbard-Holstein model allow us to assess…
An adaptation of the full configuration interaction quantum Monte Carlo (FCIQMC) method is presented, for correlated electron problems containing heavy elements and the presence of significant relativistic effects. The modified algorithm…
Optical responses in an excitonic insulating (EI) system with strong electron correlation are studied. We adopt the two-orbital Hubbard model with a finite energy difference between the two orbitals where the spin state degree of freedom…
Accurate calculations of electric dipole polarizabilities ($\alpha_d$), quadrupole moments ($\Theta$), and quadrupole polarizabilities ($\alpha_q$) for the clock states of the singly charged calcium (Ca$^+$) and ytterbium (Yb$^+$) ions are…
The abundance spectrum of Na^-_{n~7-140} anions formed by low energy electron attachment to free nanoclusters is measured to be strongly and nontrivially restructured with respect to the neutral precursor beam. This restructuring is…