Related papers: Developing correlation-consistent numeric atom-cen…
For many years the Korringa-Kohn-Rostoker coherent-potential approximation (KKR-CPA) has been widely used to describe the electronic structure of disordered systems based upon a first-principles description of the crystal potential.…
We investigate the basis-set convergence of electronic correlation energies calculated using coupled cluster theory and a recently proposed finite basis-set correction technique. The correction is applied to atomic and molecular systems and…
Electronic correlation energies from the random-phase approximation converge slowly with respect to the plane wave basis set size. We study the conditions, under which a short-range local density functional can be used to account for the…
In the past decade, natural orbital functional (NOF) approximations have emerged as prominent tools for characterizing electron correlation. Despite their effectiveness, these approaches, which rely on natural orbitals and their associated…
Nuclear quantum phenomena beyond the Born-Oppenheimer approximation are known to play an important role in a growing number of chemical and biological processes. While there exists no unique consensus on a rigorous and efficient…
Natural orbital functional (NOF) theory offers a promising approach for studying strongly correlated systems at an affordable computational cost, with an accuracy comparable to highly demanding wavefunction-based methods. However, its…
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…
The decoherence of point defect qubits is often governed by the electron spin-nuclear spin hyperfine interaction that can be parameterized by using ab inito calculations in principle. So far most of the theoretical works have focused on the…
Methods of the explicitly correlated F12 approach are applied to the problem of calculating the uncoupled second-order dispersion energy in symmetry-adapted perturbation theory. The accuracy of the new method is tested for noncovalently…
Astrophysical modeling of processes in environments that are not in local thermal equilibrium requires the knowledge of state-to-state rate coefficients of rovibrational transitions in molecular collisions. These rate coefficients can be…
Excited-state methods within the nuclear--electronic orbital (NEO) framework have the potential to capture vibrational, electronic, and vibronic transitions in a single calculation. In the NEO approach, specified nuclei, typically protons,…
Predominantly, harmonic oscillator single-particle wave functions are the choice as a basis in ab-initio nuclear many-body calculations. These wave-functions, although very convenient in order to evaluate the matrix elements of the…
A fast method is developed for calculating the Random-Phase-Approximation (RPA) correlation energy for density functional theory. The correlation energy is given by a trace over a projected RPA response matrix and the trace is taken by a…
The method of electronic structure calculations for strongly correlated disordered materials is developed employing the basic idea of coherent potential approximation (CPA). Evolution of electronic structure and spin magnetic moment value…
Rigorous coupled-channel quantum scattering calculations on molecular collisions in external fields are computationally demanding due to the need to account for a large number of coupled channels and multiple total angular momenta $J$ of…
The $GW$ method delivers substantially improved accuracy in electronic band structure calculations over conventional Kohn-Sham density functional theory (KS-DFT) by explicitly incorporating the electron self-energy effect beyond mean-field…
We explore the impact of optimizations of the single-particle basis on the convergence behavior and robustness of ab initio no-core shell model calculations. Our focus is on novel basis sets defined by the natural orbitals of a correlated…
We present a novel route to constructing cost-efficient semi-empirical approximations for the non-additive kinetic energy in subsystem density functional theory. The developed methodology is based on the use of Slater determinants composed…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
Localized basis sets in the projector augmented wave formalism allow for computationally efficient calculations within density functional theory (DFT). However, achieving high numerical accuracy requires an extensive basis set, which also…