Block2: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond
block2 is an open source framework to implement and perform density matrix
renormalization group and matrix product state algorithms. Out-of-the-box it supports the …
renormalization group and matrix product state algorithms. Out-of-the-box it supports the …
Density matrix renormalization group for transcorrelated Hamiltonians: Ground and excited states in molecules
We present the theory of a density matrix renormalization group (DMRG) algorithm which
can solve for both the ground and excited states of non-Hermitian transcorrelated …
can solve for both the ground and excited states of non-Hermitian transcorrelated …
Tailored and externally corrected coupled cluster with quantum inputs
We propose to use wave function overlaps obtained from a quantum computer as inputs for
the classical split-amplitude techniques, tailored and externally corrected coupled cluster, to …
the classical split-amplitude techniques, tailored and externally corrected coupled cluster, to …
[HTML][HTML] Rationale for the extrapolation procedure in selected configuration interaction
Selected configuration interaction (SCI) methods have emerged as state-of-the-art
methodologies for achieving high accuracy and generating benchmark reference data for …
methodologies for achieving high accuracy and generating benchmark reference data for …
[HTML][HTML] Variational coupled cluster for ground and excited states
In single-reference coupled-cluster (CC) methods, one has to solve a set of non-linear
polynomial equations in order to determine the so-called amplitudes that are then used to …
polynomial equations in order to determine the so-called amplitudes that are then used to …
Assessing the accuracy of tailored coupled cluster methods corrected by electronic wave functions of polynomial cost
Tailored coupled cluster theory represents a computationally inexpensive way to describe
static and dynamical electron correlation effects. In this work, we scrutinize the performance …
static and dynamical electron correlation effects. In this work, we scrutinize the performance …
Hierarchy configuration interaction: Combining seniority number and excitation degree
We propose a novel partitioning of the Hilbert space, hierarchy configuration interaction
(hCI), where the excitation degree (with respect to a given reference determinant) and the …
(hCI), where the excitation degree (with respect to a given reference determinant) and the …
Complete active space iterative coupled cluster theory
R Feldmann, M Mörchen, J Lang… - The Journal of …, 2024 - ACS Publications
In this work, we investigate the possibility of improving multireference-driven coupled cluster
(CC) approaches with an algorithm that iteratively combines complete active space (CAS) …
(CC) approaches with an algorithm that iteratively combines complete active space (CAS) …
Accurate full configuration interaction correlation energy estimates for five-and six-membered rings
Following our recent work on the benzene molecule [P.-F. Loos, Y. Damour, and A.
Scemama, J. Chem. Phys. 153, 176101 (2020)], motivated by the blind challenge of Eriksen …
Scemama, J. Chem. Phys. 153, 176101 (2020)], motivated by the blind challenge of Eriksen …
Externally corrected ccsd with renormalized perturbative triples (R-ecCCSD (T)) and the density matrix renormalization group and selected configuration interaction …
We investigate the renormalized perturbative triples correction together with the externally
corrected coupled-cluster singles and doubles (ecCCSD) method. We use the density matrix …
corrected coupled-cluster singles and doubles (ecCCSD) method. We use the density matrix …