Quantum information and algorithms for correlated quantum matter
Discoveries in quantum materials, which are characterized by the strongly quantum-
mechanical nature of electrons and atoms, have revealed exotic properties that arise from …
mechanical nature of electrons and atoms, have revealed exotic properties that arise from …
[HTML][HTML] Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations
A new large-scale parallel multiconfigurational self-consistent field (MCSCF) implementation
in the open-source NWChem computational chemistry code is presented. The generalized …
in the open-source NWChem computational chemistry code is presented. The generalized …
Quantum Many-Body Theory from a Solution of the -Representability Problem
DA Mazziotti - Physical Review Letters, 2023 - APS
Here we present a many-body theory based on a solution of the N-representability problem
in which the ground-state two-particle reduced density matrix (2-RDM) is determined directly …
in which the ground-state two-particle reduced density matrix (2-RDM) is determined directly …
Large-scale variational two-electron reduced-density-matrix-driven complete active space self-consistent field methods
J Fosso-Tande, TS Nguyen, G Gidofalvi… - Journal of chemical …, 2016 - ACS Publications
A large-scale implementation of the complete active space self-consistent field (CASSCF)
method is presented. The active space is described using the variational two-electron …
method is presented. The active space is described using the variational two-electron …
Variational determination of the two‐electron reduced density matrix: A tutorial review
A Eugene DePrince III - Wiley Interdisciplinary Reviews …, 2024 - Wiley Online Library
The two‐electron reduced density matrix (2RDM) carries enough information to evaluate the
electronic energy of a many‐electron system. The variational 2RDM (v2RDM) approach …
electronic energy of a many‐electron system. The variational 2RDM (v2RDM) approach …
Reduced-density-matrix-based ab initio cavity quantum electrodynamics
An approach to ab initio cavity quantum electrodynamics (QED) based on the reduced
density matrix (RDM) is developed. The expectation value of the Pauli-Fierz Hamiltonian is …
density matrix (RDM) is developed. The expectation value of the Pauli-Fierz Hamiltonian is …
Reducing the quantum many-electron problem to two electrons with machine learning
LAM Sager-Smith, DA Mazziotti - Journal of the American …, 2022 - ACS Publications
An outstanding challenge in chemical computation is the many-electron problem where
computational methodologies scale prohibitively with system size. The energy of any …
computational methodologies scale prohibitively with system size. The energy of any …
[HTML][HTML] Challenges for variational reduced-density-matrix theory with three-particle N-representability conditions
The direct variational optimization of the two-electron reduced density matrix (2RDM) can
provide a reference-independent description of the electronic structure of many-electron …
provide a reference-independent description of the electronic structure of many-electron …
Cooper-pair condensates with nonclassical long-range order on quantum devices
LAM Sager, DA Mazziotti - Physical Review Research, 2022 - APS
An important problem in quantum information is the practical demonstration of nonclassical
long-range order on quantum computers. One of the best known examples of a quantum …
long-range order on quantum computers. One of the best known examples of a quantum …
Heterogeneous CPU+ GPU algorithm for variational two-electron reduced-density matrix-driven complete active-space self-consistent field theory
We present a heterogeneous central processing unit (CPU)+ graphical processing unit
(GPU) algorithm for the direct variational optimization of the two-electron reduced-density …
(GPU) algorithm for the direct variational optimization of the two-electron reduced-density …