Related papers: Efficient Implementation of the Spin-Free Renormal…
We report a new implementation of multireference algebraic diagrammatic construction theory (MR-ADC) for simulations of electron attachment and ionization in strongly correlated molecular systems (EA/IP-MR-ADC). Following our recent work on…
We present the novel algorithmically regularised integration method MSTAR for high accuracy ($|\Delta E/E| \gtrsim 10^{-14}$) integrations of N-body systems using minimum spanning tree coordinates. The two-fold parallelisation of the…
We present algebraic diagrammatic construction theory for simulating spin-orbit coupling and electron correlation in charged electronic states and photoelectron spectra. Our implementation supports Hartree-Fock and multiconfigurational…
We introduce a novel class of coupled cluster (CC) methods that leverage the seniority concept to enhance efficiency and accuracy in electronic structure calculations. While existing approaches, such as the pair coupled cluster doubles…
We report the failure of coupled-cluster valence-bond (CCVB) theory with two-pair configurations [J. Chem. Phys. 2009, 130, 084103 (2009)] for open-shell (OS) spin-frustrated systems where including three-pair configurations is necessary to…
Background: Extensions of single-reference (SR) energy-density-functionals (EDFs) to multi-reference (MR) applications involve using the generalized Wick theorem (GWT), which leads to singular energy kernels that cannot be properly…
We formulate the In-Medium Similarity Renormalization Group (IM-SRG) for open-shell nuclei using a multi-reference formalism based on a generalized Wick theorem introduced in quantum chemistry. The resulting multi-reference IM-SRG…
We develop a static quantum embedding scheme that utilizes different levels of approximations to coupled cluster (CC) theory for an active fragment region and its environment. To reduce the computational cost, we solve the local fragment…
Adaptive cubic regularization (ARC) methods for unconstrained optimization compute steps from linear systems involving a shifted Hessian in the spirit of the Levenberg-Marquardt and trust-region methods. The standard approach consists in…
We report an efficient algorithm using density fitting for the relativistic complete active space self-consistent field (CASSCF) method, which is significantly more stable than the algorithm previously reported by one of the authors [J. E.…
We present a Nested Markov chain Monte Carlo (NMC) scheme for building equilibrium averages based on accurate potentials such as density functional theory. Metropolis sampling of a reference system, defined by an inexpensive but approximate…
Ab initio molecular dynamics (AIMD) with hybrid density functionals and plane wave basis is computationally expensive due to the high computational cost of exact exchange energy evaluation. Recently, we proposed a strategy to combine…
For the self-consistent description of various plasma sources operated in the low-pressure (nonlocal, kinetic) regime, the Particle-In-Cell simulation approach, combined with the Monte Carlo treatment of collision processes (PIC/MCC), has…
We introduce single and double particle-hole excitations in the recently revived spin-projected Hartree-Fock. Our motivation is to treat static correlation with spin-projection and recover the residual correlation, mostly dynamic in nature,…
We develop a quartic-scaling implementation of coupled-cluster singles and doubles based on low-rank tensor hypercontraction (THC) factorizations of both the electron repulsion integrals (ERIs) and the doubles amplitudes. This extends our…
We introduce a black-box auxiliary field quantum Monte Carlo (AFQMC) approach to perform highly accurate electronic structure calculations using configuration interaction singles and doubles (CISD) trial states. This method consistently…
We propose a modified coupled cluster Monte Carlo algorithm that stochastically samples connected terms within the truncated Baker--Campbell--Hausdorff expansion of the similarity transformed Hamiltonian by construction of coupled cluster…
We formulate and implement the core-valence separated multireference equation-of-motion driven similarity renormalization group method (CVS-IP-EOM-DSRG) for simulating X-ray photoelectron spectra (XPS) of strongly correlated molecular…
To follow up on the unexpectedly-good performance of several coupled-cluster models with approximate inclusion of 3-body clusters [J. Chem. Phys. 151, 064102 (2019)] we performed a more complete assessment of the 3CC method [J. Chem. Phys.…
A novel reduced-scaling, general-order coupled-cluster approach is formulated by exploiting hierarchical representations of many-body tensors, combined with the recently suggested formalism of scale-adaptive tensor algebra. Inspired by the…