Related papers: Compactification of Determinant Expansions via Tra…
The S66 non-covalent interactions are studied through localized coupled-cluster methods and general LNO-CCSD(T)-based composite schemes. Very small RMS deviations (\leq 0.05 kcal/mol) for the low-cost composite approaches from the SILVER…
Accurate solution of the many-electron problem including correlations remains intractable except for few-electron systems. Describing interacting electrons as a superposition of independent electron configurations results in an apparent…
In the present letter, it is demonstrated how full configuration interaction (FCI) results in extended basis sets may be obtained to within sub-kJ/mol accuracy by decomposing the energy in terms of many-body expansions in the virtual…
The BCS equations are the centerpiece of the microscopic description of superconductivity. Their space discretization yields a system of coupled ordinary differential equations. In this work, we come up with fast time evolution schemes…
We describe a method for computing near-exact energies for correlated systems with large Hilbert spaces. The method efficiently identifies the most important basis states (Slater determinants) and performs a variational calculation in the…
Numerous numerical studies have shown that geminal-based methods are a promising direction to model strongly correlated systems with low computational costs. Several strategies have been introduced to capture the missing dynamical…
An adaptation of the full configuration interaction quantum Monte Carlo (FCIQMC) method is presented, for correlated electron problems containing heavy elements and the presence of significant relativistic effects. The modified algorithm…
Systems with long-range interactions have seen a surge of interest in the past decades. In the wake of this surge, the use of a system size dependent rescaling, sometimes termed "Kac prescription," of the long-range pair potential has seen…
The stochastic resolution of identity (sRI) approximation significantly reduces the computational scaling of CC2 from O(N^5) to O(N^3), where N is a measure of system size. However, the inherent stochastic noise, while controllable, can…
This paper gives performance limits of the segmented compressive sampling (CS) which collects correlated samples. It is shown that the effect of correlation among samples for the segmented CS can be characterized by a penalty term in the…
We extend the recently proposed heat-bath configuration interaction (HCI) method [Holmes, Tubman, Umrigar, J. Chem. Theory Comput. 12, 3674 (2016)], by introducing a semistochastic algorithm for performing multireference Epstein-Nesbet…
Exascale computing promises quantities of data too large to efficiently store and transfer across networks in order to be able to analyze and visualize the results. We investigate Compressive Sensing (CS) as a way to reduce the size of the…
Machine learning interatomic potentials are revolutionizing large-scale, accurate atomistic modelling in material science and chemistry. Many potentials use atomic cluster expansion or equivariant message passing frameworks. Such frameworks…
In this paper, we develop a class of antisymmetrized geminal power configuration interaction (AGP-CI) wave functions that extend the AGP framework by incorporating inter-geminal correlations through a CI expansion. To make these…
The aim of this paper is to investigate the links between ${\cal T}_C$-class algorithms, CQ Algorithm and shrinking projection methods. We show that strong convergence of these algorithms are related to coherent ${\cal T}_C$-class sequences…
Background: Ab initio many-body methods have been developed over the past ten years to address mid-mass nuclei... As progress in the design of inter-nucleon interactions is made, further efforts must be made to tailor many-body methods.…
Facilitated by a rigorous partitioning of a molecular system's orbital basis into two fundamental subspaces - a reference and an expansion space, both with orbitals of unspecified occupancy - we generalize our recently introduced many-body…
A systematic method for determining correlated wavefunctions of extended systems in the ground and excited states is presented. It allows to fully exploit the power of quantum-chemical programs designed for correlation calculations of…
Trajectories provide dynamical information that is discarded in free energy calculations, for which we sought to design a scheme with the hope of saving cost for generating dynamical information. We first demonstrated that snapshots in a…
A new state specific correlation correction to configuration interaction singles (CIS) excitation energies is preseted using coupled cluster perturbation theory (CCPT). General expressions for CIS-CCPT are derived and expanded explicitly to…