Related papers: Accurate non-covalent interaction energies via an …
The Atom-Calibrated Basis-set Extrapolation (ACBE) method is introduced as a robust approach for extrapolating MP2 correlation energies from small basis sets. Unlike conventional extrapolation techniques, ACBE incorporates system- and…
We demonstrate a scaling method for non-Markovian Monte Carlo wave-function simulations used to study open quantum systems weakly coupled to their environments. We derive a scaling equation, from which the result for the expectation values…
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…
Unitary Coupled Cluster (UCC) theory is a promising variational method for electronic structure calculations, especially for strongly correlated systems and quantum computers. However, its practical application is limited by the steep…
The recently developed Doubles Connected Moments (DCM) expansion offers a tractable approach for computing correlation energy, exhibiting an noniterative O(N^6) scaling with system size N. Benchmark calculations on a set of molecules…
We present a new density-functional method of the self-consistent electronic-structure calculation which does not exploit any local density approximations (LDA). We use the exchange-correlation energy which consists of the exact exchange…
By using the recently generalized version of Newton Shell Theorem analytical equations are derived to calculate the electric interaction energy between two separated charged spheres surrounded outside and inside by electrolyte. This…
We devise a nonlocal correlation energy functional that describes the entire range of dispersion interactions in a seamless fashion using only the electron density as input. The new functional is considerably simpler than its predecessors…
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…
Effective interactions can be obtained from a renormalization group analysis in two complementary ways. One can either explicitly integrate out higher energy modes or impose given conditions at low energies for a cut-off theory. While the…
We explore an alternative to twist averaging in order to obtain more cost-effective and accurate extrapolations to the thermodynamic limit (TDL) for coupled cluster doubles (CCD) calculations. We seek a single twist angle to perform…
We develop a cubic scaling approach to excited-state-specific second order perturbation theory in which the completeness of a local correlation treatment is carefully matched between the ground and excited state. With this matching, the…
We investigate and provide optimal sets of reaction coordinates for mixed pairs of molecules displaying polar, uniaxial, or spherical symmetry in two and three dimensions. These coordinates are non-redundant, i.e., they implicitly involve…
We apply the method of Monte Carlo configuration interaction (MCCI) to calculate ground-state potential energy curves for a range of small molecules and compare the results with full configuration interaction. We show that the MCCI…
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…
Machine-learning interatomic potentials (MLIPs) enable large-scale atomistic simulations at moderate computational cost while retaining ab initio accuracy. MLIPs trained on coupled-cluster data, particularly CCSD(T), have emerged as a…
The capability of density-functional theory to deal with the ground-state of strongly correlated low-dimensional systems, such as semiconductor quantum dots, depends on the accuracy of functionals developed for the exchange and correlation…
In the present article, we introduce the relativistic Cholesky-decomposed density (CDD) matrix second-order M{\o}ller-Plesset perturbation theory (MP2) energies. The working equations are formulated in terms of the usual intermediates of…
Although selected configuration interaction (SCI) algorithms can tackle much larger Hilbert spaces than the conventional full CI (FCI) method, the scaling of their computational cost with respect to the system size remains inherently…
In this thesis we study the lateral electrostatic interaction between a pair of non-identical, moderately charged colloidal particles trapped at an electrolyte interface in the limit of short inter-particle separations. Using a simplified…