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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…
Due to their current and future technological applications, including realisation of water filters and desalination membranes, water adsorption on graphitic sp$^{2}$-bonded carbon is of overwhelming interest. However, these systems are…
We present theoretical calculations of higher-order QCD and electroweak corrections for the associated production of a top-antitop quark pair and a $W$ boson ($t{\bar t}W$ production) at LHC energies. We show predictions for cross sections…
Low-scaling electron correlation theory based on the pair natural orbital approximation, PNO-CCSD(T), has become a powerful computational tool. Motivated by the recent discovery of large errors for organometallic molecules, we assess the…
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…
We investigate the convergence of coupled-cluster correlation energies and related quantities with respect to the employed basis set size for the uniform electron gas to gain a better understanding of the basis set incompleteness error. To…
A new approximate method to calculate exchange-correlation contributions in the framework of first-principles tight-binding molecular dynamics methods has been developed. In the proposed scheme on-site (off-site) exchange-correlation matrix…
We present a linear-response formulation of density cumulant theory (DCT) that provides a balanced and accurate description of many electronic states simultaneously. In the original DCT formulation, only information about a single…
This study focus on the correlation between entrance channel properties and incomplete fusion reaction. The dynamics of heavy-ion fusion reactions involved in the interaction of 12C and 16O with 169Tm and 75As targets were examined at…
Hybrid density functional theory (DFT) remains intractable for large periodic systems due to the demanding computational cost of exact exchange. We apply the tensor hypercontraction (THC) (or interpolative separable density fitting)…
Variational quantum eigensolver (VQE) for electronic structure calculations is believed to be one major potential application of near term quantum computing. Among all proposed VQE algorithms, the unitary coupled cluster singles and doubles…
We consider QCD radiative corrections to $W^+W^-$ production at the LHC and present the first fully differential predictions for this process at next-to-next-to-leading order (NNLO) in perturbation theory. Our computation consistently…
We propose a search strategy at the HL-LHC for a new neutral particle $X$ that couples to $W$-bosons, using the process $p p \rightarrow W^{\pm} X (\rightarrow W^{+} W^{-})$ with a tri-$W$-boson final state. Focusing on events with two…
We present computational chemistry data for small molecules ($CO$, $HCl$, $F_2$, $NH_4^+$, $CH_4$, $NH_{3}$, $H_3O^+$, $H{_2}O$, $BeH_{2}$, $LiH$, $OH^-$, $HF$, $HeH^+$, $H_2$), obtained by implementing the Unitary Coupled Cluster method…
Biochemical molecules interact through modification and binding reactions, giving raise to a combinatorial number of possible biochemical species. The time-dependent evolution of concentrations of the species is commonly described by a…
We explore the emergence of complex structures within reaction networks, focusing on nuclear reaction networks relevant to stellar nucleosynthesis. The work presents a theoretical framework rooted in Chemical Organization Theory (COT) to…
The specific heat is a central property of condensed matter systems including polymers and oligomers in their condensed phases. Yet, predictions of this quantity from molecular simulations and successful comparisons to experimental data are…
For the large and chemically diverse GMTKN55 benchmark suite, we have studied the performance of density-corrected density functional theory (HF-DFT), compared to self-consistent DFT, for several pure and hybrid GGA and meta-GGA…
By use of the conservation laws a four-site Hubbard model coupled to a particle bath within an external magnetic field in z-direction was diagonalized. The analytical dependence of both the eigenvalues and the eigenstates on the interaction…
Coupled cluster with single, double, and perturbative triple excitations [CCSD(T)] has been extensively employed as the reference method in benchmarking different quantum chemistry methods. In this work, we test the accuracy of CCSD(T)…