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Using the ground-state energy of 16-O obtained with the realistic V_UCOM interaction as a test case, we present a comprehensive comparison of different configuration interaction (CI) and coupled-cluster (CC) methods, analyzing the intrinsic…
We present a new analysis of exchange and dispersion effects for calculating halogen-bonding interactions in a wide variety of complex dimers (69 total) within the XB18 and XB51 benchmark sets. Contrary to previous work on these systems, we…
The search for two-dimensional (2D) magnetic materials has attracted a great deal of attention because of the experimental synthesis of 2D CrI$_3$, which has a measured Curie temperature of 45 K. Often times, these monolayers have a higher…
Semi-empirical quantum mechanical methods traditionally expand the electron density in a minimal, valence-only electron basis set. The minimal-basis approximation causes molecular polarization to be underestimated, and hence intermolecular…
Diffusion Monte Carlo (DMC) is an exact technique to project out the ground state (GS) of a Hamiltonian. Since the GS is always bosonic, in fermionic systems the projection needs to be carried out while imposing anti-symmetric constraints,…
In this paper, correlated studies on a test set of 36 small molecules are carried out with both wavefunction (HF, MP2, CCSD) and density functional (LDA, KT3, cTPSS, cM06-L) methods. The effect of correlation on exotic response properties…
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…
We study beryllium dihydride (BeH$_2$) and acetylene (C$_2$H$_2$) molecules using real-space diffusion Monte Carlo (DMC) method. The molecules serve as perhaps the simplest prototypes that illustrate the difficulties with biases in the…
Non-covalent interactions are essential in the description of soft matter, including materials of technological importance and biological molecules. In density-functional theory, common approaches fail to describe dispersion forces, an…
Discrete diffusion models have emerged as powerful frameworks for generating structured categorical data. However, efficiently sampling from reward-tilted distributions remains a fundamental challenge. While Twisted Sequential Monte Carlo…
In a recent contribution [Fishman, V.; Lesiuk, M.; Martin, J.M.L.; Boese, A.D., J. Chem. Theory Comput. 2025, 21, 2311-2324], we introduced another angle at benchmarking non-covalent interactions by not just benchmarking interaction…
Experimental observations of large exciton binding energies and non-hydrogenic Rydberg series in 2D semiconducting TMDs, along with deviations in plasmon dispersion in 2D metallic TMDs, suggest the presence of a nonconventional screening of…
Inspired by our earlier semi-stochastic work aimed at converging high-level coupled-cluster (CC) energetics [J. E. Deustua, J. Shen, and P. Piecuch, Phys. Rev. Lett. 119, 223003 (2017); J. Chem. Phys. 154, 124103 (2021)], we propose a novel…
The article presents results of discrete thermodynamics (DTD) basic application to electrochemical systems. Consistent treatment of the electrochemical system as comprising two interacting subsystems - the chemical and the electrical…
We have studied a bulk electrolyte, and polyelectrolyte solutions with surfactants or multivalent salt with the explicit presence of counterions and solvent molecules by means of the mesoscopic dissipative particle dynamics (DPD) method in…
The observation of electric dipole moments (EDMs) in atomic systems due to parity and time-reversal violating (P,T-odd) interactions can probe new physics beyond the standard model and also provide insights into the matter-antimatter…
Efficiently recovering dynamic correlation in strongly correlated systems without incurring prohibitive computational costs remains a central challenge in quantum chemistry. In this Perspective, we review and benchmark methods capable of…
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…
Stimulated by the recent observation of {\pi}-{\pi} interactions between C60 and corannulene subunits in a molecular tweezer arrangement (J. Am. Chem. Soc. 2007, 129, 3842), a density functional theory study was performed to analyze the…
Strongly correlated systems have long been a central and highly non-trivial topic in condensed matter physics. At the non-interacting level, strong correlation can be associated with powerful (near) degeneracies between occupied and…