Related papers: The Cluster-in-Molecule Local Correlation Method w…
We study the correlation energy associated with the pair fluctuations in BCS theory. We use a schematic two-level pairing model and discuss the behavior of the correlation energy across shell closures, including the even-odd differences. It…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
We have devised and implemented a local ab initio Density Matrix Renormalization Group (DMRG) algorithm to describe multireference nondynamic correlations in large systems. For long molecules that are extended in one of their spatial…
Performing analytic of household load curves (LCs) has significant value in predicting individual electricity consumption patterns, and hence facilitate developing demand-response strategy, and finally achieve energy efficiency improvement…
Correlation clustering is a widely studied framework for clustering based on pairwise similarity and dissimilarity scores, but its best approximation algorithms rely on impractical linear programming relaxations. We present faster…
An implementation of a complex solver for the solution of the response equations required to compute the complex response functions of damped response theory is presented for the resolution-of-identity (RI) coupled-cluster singles and…
We develop a scheme to exactly evaluate the correlation energy in the random-phase approximation, based on linear response theory. It is demonstrated that our formula is completely equivalent to a contour integral representation recently…
We present a fully variational locally scaled self-interaction corrected (SIC) energy functional using complex optimal orbitals. This represents an important milestone for fully variational SIC energy functionals, which have been shown to…
The accurate determination of the preferred ${\rm Si}_{12}{\rm C}_{12}$ isomer is important to guide experimental efforts directed towards synthesizing SiC nano-wires and related polymer structures which are anticipated to be highly…
The practical application of quantum technologies to chemical problems faces significant challenges, particularly in the treatment of realistic basis sets and the accurate inclusion of electron correlation effects. A direct approach to…
We investigate an effective model for organometallic complexes (with potential uses in optoelectronic devices) via both exact diagonalisation and the configuration interaction singles (CIS) approximation. This model captures a number of…
This paper presents a new, parallel implementation of clustering and demonstrates its utility in greatly speeding up the process of identifying homologous proteins. Clustering is a technique to reduce the number of comparison needed to find…
We present the first application to real molecular systems of the recently proposed linear-response theory for the density-based basis-set correction method [J. Chem. Phys. 158, 234107 (2023)]. We apply this approach to accelerate the…
We measure the power spectrum of galaxy clustering in real space from the APM Galaxy Survey. We present an improved technique for the numerical inversion of Limber's equation that relates the angular clustering of galaxies to an integral…
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 introduce a new implementation of the coupled cluster method tailored by matrix product states wave functions (DMRG-TCCSD), which employs the local pair natural orbital approach (LPNO). By exploiting locality in the coupled cluster stage…
An accurate determination of the electron correlation energy is essential for describing the structure, stability, and function in a wide variety of systems, ranging from gas-phase molecular assemblies to condensed matter and…
We present an efficient implementation of ab initio many-body quantum embedding and local correlation methods for infinite periodic systems through translational symmetry adapted interpolative separable density fitting, an approach which…
The use of two low cost methods for the prediction of the inner-shells contribution to the correlation energy is analyzed. The Spin-Component-Scaled second order M{\o}ller-Plesset perturbation theory (SCS-MP2) was reparameterized for the…
Pair atomic density fitting (PADF) is a promising strategy to reduce the scaling with system size of quantum chemical methods for the calculation of the correlation energy like the direct random phase approximation (RPA) or second-order…