Related papers: The Quest For Highly Accurate Excitation Energies:…
We employ correlation-consistent effective core potentials (ccECPs) to perform exact or nearly exact correlation and total energy calculations for the fifth-row elements (Rb-Xe). Total energies are calculated using various correlated…
Obtaining sub-chemical accuracy (1 kJ mol${}^{-1}$) for reaction energies of medium-sized gas-phase molecules is a longstanding challenge in the field of thermochemical modeling. The perturbative triples correction to CCSD, CCSD(T),…
This paper presents an approach for obtaining accurate interaction energies at the DFT level for systems where dispersion interactions are important. This approach combines Becke and Johnson's [J. Chem. Phys. 127, 154108 (2007)] method for…
No lines have been observed for transitions between the doublet and quartet levels of B I. Consequently, energy levels based on observation for the latter are obtained through extrapolation of wavelengths along the iso-electronic sequence…
The analytic gradient theory for both iterative and non-iterative coupled-cluster approximations that include connected quadruple excitations is presented. These methods include, in particular, CCSDT(Q), which is an analog of the well-known…
Quantitative prediction of thermodynamic properties in solution is essential for translating atomistic simulations into reliable chemical insight. As an exemplar system, the behaviour of CaCO$_3$ in water has been widely studied to…
High Performance Computing (HPC) has evolved over the past decades into increasingly complex and powerful systems. Current HPC systems consume several MWs of power, enough to power small towns, and are in fact soon approaching the limits of…
An efficient implementation for approximate inclusion of the three-body operator arising in transcorrelated methods via exclusion of explicit three-body components (xTC) is presented and tested against results in the "HEAT" benchmark set…
In this paper we describe the present status and our plans for the realization of next phases of the CalcPHEP project aimed at the theoretical support of experiments at modern and future accelerators: TEVATRON, LHC, electron Linear…
Charge-transfer excited states are highly relevant for applications in molecular electronics. However, the accurate calculation of these states in large systems is challenging since wave function methods are prohibitively expensive,…
This perspective offers a viewpoint on how the challenges of molecular scattering investigations of astrophysical interest have evolved in recent years. Computational progress has steadily expanded collisional databases and provided…
Quantum computers hold promise to circumvent the limitations of conventional computing for difficult molecular problems. However, the accumulation of quantum logic errors on real devices represents a major challenge, particularly in the…
An overview of computational methods to describe high-dimensional potential energy surfaces suitable for atomistic simulations is given. Particular emphasis is put on accuracy, computability, transferability and extensibility of the methods…
The potential of mean-field decomposition techniques in interpreting electronic transitions in molecules is explored, particularly, the usefulness of these for offering computational signatures of different classes of such excitations. When…
The accurate prediction of singlet and triplet excitation energies is of significant fundamental interest and is critical for many applications. An area of intense research, most calculations of singlet and triplet energies use…
In this paper we introduce the energy efficiency as a new metric for evaluating both hardware platforms based on Graphic Processor Units (GPU), and algorithm optimisations at High Energy Physics (HEP) experiments. We develop a method to…
The accurate computation of properties of large molecular systems is classically infeasible and is one of the applications in which it is hoped that quantum computers will demonstrate an advantage over classical devices. However, due to the…
Quantum-mechanical methods are widely used for understanding molecular interactions throughout biology, chemistry, and materials science. Quantum diffusion Monte Carlo (DMC) and coupled cluster with single, double, and perturbative triple…
Recent improvements to the Cascade-Exciton Model (CEM) of nuclear reactions are briefly described. They concern mainly the cascade stage of reactions and a better description of nuclei during the preequilibrium and evaporation stages of…
Utilizing quantum computer to investigate quantum chemistry is an important research field nowadays. In addition to the ground-state problems that have been widely studied, the determination of excited-states plays a crucial role in the…