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Minimum energy conical intersections can be used to rationalize photochemical processes. In this Letter, we examine an algorithm to locate these structures that does not require the evaluation of nonadiabatic coupling vectors, showing that…
We present an isotropic ab initio (para-H$_2$)$_4$ four-body interaction potential energy surface (PES). The electronic structure calculations are performed at the correlated coupled-cluster theory level, with single, double, and…
The total energies of twenty eight bound S-, P-, D-, F-, G-, H-, and I-states in the three-electron systems Li atom and Be+ ion, respectively, are determined with the use of the Configuration Interaction (CI) with Slater orbitals and L-S…
By adding a non-linear core correction to the well established Dual Space Gaussian type pseudopotentials for the chemical elements up to the third period, we construct improved pseudopotentials for the Perdew Burke Ernzerhof (PBE)…
In this paper, we reanalyze the top-quark pair production at the next-to-next-to-leading order (NNLO) in QCD at future $e^+e^-$ colliders by using the Principle of Maximum Conformality (PMC) method. The PMC renormalization scales in…
The physics potential for boosted topologies in top-quark pair production is studied at centre-of-mass energies of 1.4 TeV and 3 TeV at the proposed high-luminosity linear electron-positron Compact Linear Collider (CLIC). The analyses…
The dual exponential coupled cluster (CC) theory proposed by Tribedi et al.[J. Chem. Theory Comput. 2020, 16, 10, 6317-6328] performs significantly better than the coupled cluster theory with singles and doubles excitations (CCSD) due to…
The accurate quantum chemical calculation of excited states is a challenging task, often requiring computationally demanding methods. When entire ground and excited potential energy surfaces (PESs) are desired, e.g., to predict the…
We review the theory and application of adiabatic exchange-correlation (xc-) kernels for ab initio calculations of ground state energies and quasiparticle excitations within the frameworks of the adiabatic connection fluctuation dissipation…
We employ an all-particle multireference Fock-space relativistic coupled-cluster (FSRCC) theory to compute the ionization potential, excitation energy, transition rate and hyperfine structure constants associated with…
A new linked cluster expansion for the calculation of ground state observables of complex nuclei with realistic interactions has been developed [1-3]; using the V8' potential [4] the ground state energy, density and momentum distribution of…
A potential energy surface for the lowest quartet electronic state of lithium trimer is developed and used to study spin-polarized Li + Li_2 collisions at ultralow kinetic energies. The potential energy surface allows barrierless atom…
The triplet contribution is computed to the 1 and 2 $^1S^\text{e}_0$ states of the He atom, to the $1\ ^1S^\text{e}_0$ state of the Li$^+$ and Be${^{2+}}$ ions, and to the $X\ ^1\Sigma_\text{g}^+$ ground state of the H$_2$ molecule by…
The one-centre Coulomb-Sturmian convergent close-coupling method is applied to proton collisions with the boron atom and singly charged carbon ion. Here we report an update to our target-structure implementation, in which configuration…
Given the established 2 alpha structure of 8Be, a realistic model of 4 interacting alpha clusters must be used to obtain a 8Be+8Be interaction potential. Such a four-body problem poses a challenge for the determination of the 8Be+8Be…
We use perturbed relativistic coupled-cluster (PRCC) theory to compute the electric dipole polarizabilities $\alpha$ of Zn, Cd and Hg. The computations are done using the Dirac-Coulomb-Breit Hamiltonian with Uehling potential to incorporate…
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…
Highly accurate methods such as coupled cluster (CC) techniques can be used for periodic systems within the framework of the method of increments. Its extension to low-dimensional conducting system is considered. To demonstrate the…
The accurate modeling of non-covalent interactions between helium and graphitic materials is important for understanding quantum phenomena in reduced dimensions, with the helium-benzene complex serving as the fundamental prototype. However,…
The random phase approximation (RPA) systematically overestimates the magnitude of the correlation energy and generally underestimates cohesive energies. This originates in part from the complete lack of exchange terms, which would…