Quantum-classical hybrid algorithm for the simulation of all-electron correlation

Quantum Solver of Contracted Eigenvalue Equations for Scalable Molecular Simulations on Quantum Computing Devices

(2021) Scott E. Smart et al.   PHYSICAL REVIEW LETTERS

Accurate singlet–triplet gaps in biradicals via the spin averaged anti-Hermitian contracted Schrödinger equation

(2021) Jan-Niklas Boyn et al.   JOURNAL OF CHEMICAL PHYSICS

Role of Triplet States in the Photodynamics of Aniline

(2021) Aleksandr O. Lykhin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Decomposition of the Electronic Energy in Terms of Density, Density Coherence, and the Connected Part of the Two-Body Reduced Density Matrix

(2021) Dayou Zhang et al.   Journal of Chemical Theory and Computation

Dynamical Self-energy Mapping (DSEM) for Creation of Sparse Hamiltonians Suitable for Quantum Computing

(2021) Diksha Dhawan et al.   Journal of Chemical Theory and Computation

Increasing the Representation Accuracy of Quantum Simulations of Chemistry without Extra Quantum Resources

(2020) Tyler Takeshita et al.   Physical Review X

Quantum-classical simulation of two-site dynamical mean-field theory on noisy quantum hardware

(2020) Trevor Keen et al.   Quantum Science and Technology

Extended separated-pair approximation for transition metal potential energy curves

(2020) Shuhang J. Li et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum computational chemistry

(2020) Sam McArdle et al.   REVIEWS OF MODERN PHYSICS

Sub-system quantum dynamics using coupled cluster downfolding techniques

(2020) Karol Kowalski et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum Algorithms for Quantum Chemistry and Quantum Materials Science

(2020) Bela Bauer et al.   CHEMICAL REVIEWS

Reducing Qubit Requirements for Quantum Simulations Using Molecular Point Group Symmetries

(2020) Kanav Setia et al.   Journal of Chemical Theory and Computation

Resource-Efficient Chemistry on Quantum Computers with the Variational Quantum Eigensolver and the Double Unitary Coupled-Cluster Approach

(2020) Mekena Metcalf et al.   Journal of Chemical Theory and Computation

Chemistry on Quantum Computers with Virtual Quantum Subspace Expansion

(2020) Miroslav Urbanek et al.   Journal of Chemical Theory and Computation

Magnetic Coupling in a Tris-hydroxo-Bridged Chromium Dimer Occurs through Ligand Mediated Superexchange in Conjunction with Through-Space Coupling

(2020) Prachi Sharma et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nearly Optimal Measurement Scheduling for Partial Tomography of Quantum States

(2020) Xavier Bonet-Monroig et al.   Physical Review X

Quantum Information and Algorithms for Correlated Quantum Matter

(2020) Kade Head-Marsden et al.   CHEMICAL REVIEWS

A New Mixing of Nonlocal Exchange and Nonlocal Correlation with Multiconfiguration Pair-Density Functional Theory

(2020) Riddhish Pandharkar et al.   Journal of Physical Chemistry Letters

Multiconfiguration Pair-Density Functional Theory for Iron Porphyrin with CAS, RAS, and DMRG Active Spaces

(2019) Chen Zhou et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Full Correlation in a Multiconfigurational Study of Bimetallic Clusters: Restricted Active Space Pair-Density Functional Theory Study of [2Fe–2S] Systems

(2019) Davide Presti et al.   Journal of Physical Chemistry C

Calculation of Chemical Reaction Barrier Heights by Multiconfiguration Pair-Density Functional Theory with Correlated Participating Orbitals

(2019) Andrew M. Sand et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO4−

(2018) Prachi Sharma et al.   JOURNAL OF CHEMICAL PHYSICS

Using reduced density matrix techniques to capture static and dynamic correlation in the energy landscape for the decomposition of the CH2CH2ONO radical and support a non-IRC pathway

(2018) Scott E. Smart et al.   JOURNAL OF CHEMICAL PHYSICS

State-interaction pair-density functional theory

(2018) Andrew M. Sand et al.   JOURNAL OF CHEMICAL PHYSICS

Intramolecular Charge Transfer and Local Excitation in Organic Fluorescent Photoredox Catalysts Explained by RASCI-PDFT

(2018) Davide Presti et al.   Journal of Physical Chemistry C

Application of fermionic marginal constraints to hybrid quantum algorithms

(2018) Nicholas C Rubin et al.   NEW JOURNAL OF PHYSICS

Excitation spectra of retinal by multiconfiguration pair-density functional theory

(2018) Sijia S. Dong et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Excited-State Spectra of Strongly Correlated Molecules from a Reduced-Density-Matrix Approach

(2018) S. Hemmatiyan et al.   Journal of Physical Chemistry Letters

Combining Pair-Density Functional Theory and Variational Two-Electron Reduced-Density Matrix Methods

(2018) Mohammad Mostafanejad et al.   Journal of Chemical Theory and Computation

Valence ππ* Excitations in Benzene Studied by Multiconfiguration Pair-Density Functional Theory

(2018) Prachi Sharma et al.   Journal of Physical Chemistry Letters

Efficient algorithm for multiconfiguration pair-density functional theory with application to the heterolytic dissociation energy of ferrocene

(2017) Andrew M. Sand et al.   JOURNAL OF CHEMICAL PHYSICS

Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs

(2017) Junwei Lucas Bao et al.   Journal of Chemical Theory and Computation

Towards a formal definition of static and dynamic electronic correlations

(2017) Carlos L. Benavides-Riveros et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Elucidating reaction mechanisms on quantum computers

(2017) Markus Reiher et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems

(2017) Soumen Ghosh et al.   Chemical Science

Py SCF: the Python-based simulations of chemistry framework

(2017) Qiming Sun et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Separated-pair approximation and separated-pair pair-density functional theory

(2016) Samuel O. Odoh et al.   Chemical Science

Hybrid Quantum-Classical Approach to Correlated Materials

(2016) Bela Bauer et al.   Physical Review X

Enhanced computational efficiency in the direct determination of the two-electron reduced density matrix from the anti-Hermitian contracted Schrödinger equation with application to ground and excited states of conjugated π-systems

(2015) Andrew M. Sand et al.   JOURNAL OF CHEMICAL PHYSICS

Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl82–

(2015) Rebecca K. Carlson et al.   Journal of Chemical Theory and Computation

Highly accurate excited-state energies from direct computation of the 2-electron reduced density matrix by the anti-Hermitian contracted Schrödinger equation

(2015) Erica J. Sturm et al.   MOLECULAR PHYSICS

Multiconfiguration Pair-Density Functional Theory

(2014) Giovanni Li Manni et al.   Journal of Chemical Theory and Computation

Use of benzynes for the synthesis of heterocycles

(2012) Anton V. Dubrovskiy et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Measurement-driven reconstruction of many-particle quantum processes by semidefinite programming with application to photosynthetic light harvesting

(2012) Jonathan J. Foley et al.   PHYSICAL REVIEW A

Structure of Fermionic Density Matrices: CompleteN-Representability Conditions

(2012) David A. Mazziotti   PHYSICAL REVIEW LETTERS

Quantum Monte Carlo and Related Approaches

(2011) Brian M. Austin et al.   CHEMICAL REVIEWS

Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications

(2011) Péter G. Szalay et al.   CHEMICAL REVIEWS

Photoexcited conversion of gauche-1,3-butadiene to bicyclobutane via a conical intersection: Energies and reduced density matrices from the anti-Hermitian contracted Schrödinger equation

(2011) James W. Snyder et al.   JOURNAL OF CHEMICAL PHYSICS

Conical Intersection of the Ground and First Excited States of Water: Energies and Reduced Density Matrices from the Anti-Hermitian Contracted Schrödinger Equation

(2011) James W. Snyder et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Multiconfiguration second-order perturbation theory approach to strong electron correlation in chemistry and photochemistry

(2011) Daniel Roca-Sanjuán et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Multireference quantum chemistry through a joint density matrix renormalization group and canonical transformation theory

(2010) Takeshi Yanai et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic excited-state energies from a linear response theory based on the ground-state two-electron reduced density matrix

(2008) Loren Greenman et al.   JOURNAL OF CHEMICAL PHYSICS