Related papers: Correction of Residual Errors in Configuration Int…
We report the implementation of equation-of-motion coupled-cluster (EOMCC) method in the four-component relativistic framework with the spherical atomic potential to generate the excited states from a closed-shell atomic configuration. This…
We present a stable and systematically improvable quantum Monte Carlo (QMC) approach to calculating excited-state energies, which we implement using our fast randomized iteration method for the full configuration interaction problem…
Multichannel quantum defect theory is applied in the treatment of the dissociative recombination and vibrational excitation processes for the BeD$^+$ ion in the twenty four vibrational levels of its ground electronic state…
We present a coupled atomistic-continuum method for the modeling of defects and interface dynamics of crystalline materials. The method uses atomistic models such as molecular dynamics near defects and interfaces, and continuum models away…
A version of the method of accurate calculations for few valence-electron atoms which combines linearized single-double coupled cluster method with the configuration interaction technique is presented. The use of the method is illustrated…
The work is devoted to the formation energy calculations of intrinsic defects in silicon based on the GW method and the Galitskii-Migdal formula. The two methods for calculating the electronic response function are applied. The first one…
Coupled cluster (CC) methods are among the most accurate methods in quantum chemistry. However, the standard CC linear response formulation is not gauge invariant resulting in errors when modelling properties like optical rotation and…
We present a simple method for \emph{a posteriori} removal of a significant fraction of the density-fitting error from the calculated total coupled-cluster energies. The method treats the difference between the exact and density-fitted…
In this paper we analyze again a transition from the classical to quantum description of bound charged particles, which involves a substantial modification of the structure of their electromagnetic (EM) fields related to the well-known fact…
This work introduces Extent of Violation Indices (EVIs), a novel metric for quantifying how well exchange-correlation functionals adhere to local conditions. Applying EVIs to a diverse set of molecules for GGA functionals reveals widespread…
Here, we study the flow of energy between coupled simulators in a co-simulation environment using the concept of power bonds. We introduce energy residuals which are a direct expression of the coupling errors and hence the accuracy of…
Equilibrium Constant Differential Equations (ECDE) are derived for several nanoconfined elemental bimolecular reactions in the frameworks of statistical mechanics and the ideal gas model. The ECDEs complement the well-known…
With full knowledge of a material's atomistic structure, it is possible to predict any macroscopic property of interest. In practice, this is hindered by limitations of the chosen characterisation techniques. For example, electron…
While it has been widely recognized that genuine quantum advantage for practical problems might only be achieved with fault-tolerant quantum computers, it is still not entirely clear whether the required quantum error correction will be…
Introducing an active space approximation is inevitable for the quantum computations of chemical systems. However, this approximation ignores the electron correlations related to non-active orbitals. Here, we propose a computational method…
For materials of varying band gap, we compare energy levels of atomically localized defects calculated within a semilocal and a hybrid density-functional scheme. Since the latter scheme partially relieves the band gap problem, our study…
Charged point defects in materials are widely studied using Density Functional Theory (DFT) packages with periodic boundary conditions. The formation energy and defect level computed from these simulations need to be corrected to remove the…
New stochastic approaches for the computation of electronic excitations are developed within the many-body perturbation theory. Three approximations to the electronic self-energy are considered: $G_0W_0$, $G_0W_0^tc$, and…
The quantum computing devices of today have tens to hundreds of qubits that are highly susceptible to noise due to unwanted interactions with their environment. The theory of quantum error correction provides a scheme by which the effects…
The migration of point defects and formation of spin defects in 3C-SiC were investigated using molecular dynamics simulations, with migration barriers obtained from Nudged Elastic Band (NEB) calculations and finite temperature diffusivities…