Related papers: Relativistic extended coupled cluster method for m…
In this work we demonstrate that the heat bath configuration interaction (HCI) and its semistochastic extension can be used to treat relativistic effects and electron correlation on an equal footing in large active spaces to calculate the…
The initial-state geometry in relativistic heavy-ion collisions provides a novel probe to nuclear cluster structure. For $^{20}$Ne, a novel approach is proposed to distinguish between the cluster configurations (5$\alpha$ versus $\alpha +…
We investigate roles of electron correlation effects in the determination of the $g_j$ factors of the $4s ~ ^2S_{1/2}$, $4p ~ ^2P_{1/2}$, $4p ~ ^2P_{3/2}$, $3d ~ ^2D_{3/2}$, and $3d ~ ^2D_{5/2}$ states, representing to different parities…
This paper reports an implementation of Hartree-Fock linear response with complex orbitals for computing electronic spectra of molecules in a strong external magnetic fields. The implementation is completely general, allowing for…
Machine learning interatomic potentials are revolutionizing large-scale, accurate atomistic modelling in material science and chemistry. Many potentials use atomic cluster expansion or equivariant message passing frameworks. Such frameworks…
In this article, the molecular permanent electric dipole moments and components of static dipole polarizabilities for the electronic ground state of singly charged aluminum monohalides are reported. The coupled-cluster method by considering…
Based on self-consistent field (SCF) atomic mean-field (amf) quantities, we present two simple, yet computationally efficient and numerically accurate matrix-algebraic approaches to correct both scalar-relativistic \textit{and} spin-orbit…
Recently we have proposed an effective Hartree-Fock (EHF) theory for the electrons of the muonic molecules that is formally equivalent to the HF theory within the context of the Nuclear-Electronic Orbital theory [Phys. Chem. Chem. Phys. 20,…
The effective response depends sensitively on composite microstructure due to large fluctuations in the local electric field. For metallic clusters embedded in a dielectric host, the local field distributions are extremely inhomogeneous in…
We present the theory and implementation of a highly efficient relativistic third-order algebraic diagrammatic construction [ADC(3)] method based on a four-component (4c) Dirac-Coulomb (DC) Hamiltonian for the calculation of ionization…
An externally corrected coupled cluster (CC) method, where an adaptive configuration interaction (ACI) wave function provides the external cluster amplitudes, named ACI-CC, is presented. By exploiting the connection between configuration…
We present a systematic technique for constructing Lorentz covariant orbital-spin ($LS$) bases for matrix elements of local operators and the associated form factors, thereby extending the traditional multipole expansion to a Lorentz…
An implementation of the Hartree-Fock (HF) method capable of robust convergence for well-behaved arbitrary central potentials is presented. The Hartree-Fock equations are converted to a generalized eigenvalue problem by employing a B-spline…
. A kind of "Elastic Composite, Reinforced Lightweight Concrete (ECRLC)" with the mentioned specifics is a type of "Resilient Composite Systems (RCS)" in which, contrary to the basic geometrical assumption of flexure theory in Solid…
This work presents accurate ab initio determination of the hyperfine splitting for the ground state and few low-lying excited states of 113Cd+; important candidates for the frequency standard in the microwave region, using coupled-cluster…
We present a Linearized Coupled Cluster (LCC) correction based on an Antisymmetric Product of 1 reference orbital Geminals (AP1roG) reference state. In our LCC ansatz, the cluster operator is restricted to double and to single and double…
In computational homogenization, a fast solution of the microscopic problem can be achieved by model order reduction in combination with hyper-reduction. Such a technique, which has recently been proposed in the context of magnetostatics,…
Electrochemical quartz crystal microbalance (EC-QCM) is a versatile gravimetric technique that allows for parallel characterization of mass deposition and electrochemical properties. Despite its broad applicability, simultaneous…
The lowest energy configurations of close-packed clusters up to N=110 atoms with stacking faults are studied using the Monte Carlo method with Metropolis algorithm. Two types of contact interactions, a pair-potential and a many-atom…
We propose an efficient deterministic method to calculate the full configuration interaction (FCI) ground state energy. This method leverages the sparseness of the Lanczos basis vectors that span the Krylov subspace associated with the…