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Excited states exhibiting double excitation character are notoriously difficult to model using conventional single-reference methods, such as adiabatic time-dependent density-functional theory (TD-DFT) or equation-of-motion coupled cluster…
In this Communication, we provide numerical evidence indicating that the standard single-reference coupled-cluster (CC) energies can be calculated alternatively to its copybook definition. We demonstrate that the CC energies can be…
A new method that accurately describes strongly correlated states and captures dynamical correlation is presented. It is derived as a modification of coupled-cluster theory with single and double excitations (CCSD) through consideration of…
Subsurface Charge Accumulation imaging is a cryogenic scanning probe technique that has recently been used to spatially probe incompressible strips formed in a two-dimensional electron system (2DES) at high magnetic fields. In this paper,…
The development of multireference coupled cluster (MRCC) techniques has remained an open area of study in electronic structure theory for decades due to the inherent complexity of expressing a multi-configurational wavefunction in the…
As single-cell gene expression data analysis continues to grow, the need for reliable clustering methods has become increasingly important. The prevalence of heuristic means for method choice could lead to inaccurate reports if…
The adsorption of a single multi-block $AB$-copolymer on a solid planar substrate is investigated by means of computer simulations and scaling analysis. It is shown that the problem can be mapped onto an effective homopolymer adsorption…
Our ab initio calculations of CO adsorption energies on low miller index (111), (100), stepped (211), and kinked (532) gold surfaces show a strong dependence on local coordination with a reduction in Au atom coordination leading to higher…
Advances in CMOS technology have made high resolution image sensors possible. These image sensor pose significant challenges in terms of the amount of raw data generated, energy efficiency and frame rate. This paper presents a new design…
A simple mass spectrometric method has been developed to quantify dopant levels in heteronuclear clusters in the gas phase. The method is demonstrated with reference to quantification of the water content in supersonic beams of water-doped…
A simple ``brute-force'' parallelisation procedure for the computational implementation of high-order coupled cluster method (CCM) calculations is presented here. This approach is investigated and illustrated by an application of high-order…
We present a comprehensive theoretical study of the physical phenomena that determine the relative energies of the three of the lowest electronic states of each of the square-planar copper complexes $\cucl$, $\cunh$ and $\cuwater$, and…
Tailored coupled cluster theory represents a computationally inexpensive way to describe static and dynamical electron correlation effects. In this work, we scrutinize the performance of various tailored coupled cluster methods externally…
A microscopic model of adsorption in cluster forming systems with competing interaction is considered. The adsorption process is described by the master equation and modelled by a kinetic Monte Carlo method. The evolution of the particle…
In this paper, we show how we can combine Electromagnetics (EM) with signal processing algorithms to enhance the image resolution over that can be realized by using Electromagnetics techniques alone. We discuss several signal processing…
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 an efficient approach for generating highly accurate molecular potential energy surfaces (PESs) using self-correcting, kernel ridge regression (KRR) based machine learning (ML). We introduce structure-based sampling to…
Coupled cluster methods are widely regarded as the gold standard of computational quantum chemistry as they are perceived to offer the best compromise between computational cost and a high-accuracy resolution of the ground state eigenvalue…
We investigate the role of the electron correlation effects in the calculations of the electric dipole polarizabilities (\alpha) of elements belonging to three different groups of periodic table. To understand the propagation of the…
The coupled cluster method (CCM) is a powerful and widely applied technique of modern-day quantum many-body theory. It has been used with great success in order to understand the properties of quantum magnets at zero temperature. This is…