Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Log inSign up
Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Blog
Job Board
Q3AS

© 2026 Aqora Quantum S.A.S.

TermsPrivacyLegal Notice

entos: A Quantum Molecular Simulation Package

Frederick R. Manby, Thomas F. Miller, Peter J. Bygrave, Feizhi Ding, Thomas Dresselhaus, Fidel Batista-Romero, Alexander Buccheri, Callum Bungey, Sebastian Lee, Rocco Meli, Kaito Miyamoto, Casper Steinmann, 敬史 土屋, Matthew Welborn, Timothy Wiles, Zack Williams

Published Feb 26, 2019• 24 citations
Publisher

Abstract

We describe the a new molecular simulation package that is designed for ab initio molecular dynamics simulations of molecular and condensed-phase chemical reactions and otherprocesses, with particular focus on mean-field and quantum embedding methods for electronic structure.
DOI
10.26434/chemrxiv.7762646.v2

Related papers

entos: A Quantum Molecular Simulation Package

Thomas F. Miller, Frederick R. Manby, Peter J. Bygrave +13 more

We describe the a new molecular simulation package that is designed for ab initio molecular dynamics simulations of molecular and condensed-phase chemical reactions and otherprocesses, with particular focus on mean-field and quantum embedding methods for electronic structure.

•Feb 25, 2019•14 citations

entos: A Quantum Molecular Simulation Package

Frederick R. Manby, Thomas F. Miller, Peter J. Bygrave +13 more

We describe the a new molecular simulation package that is designed for ab initio molecular dynamics simulations of molecular and condensed-phase chemical reactions and other processes, with particular focus on mean-field and quantum embedding methods for electronic structure.

•Feb 25, 2019•6 citations

New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation

Stefan Knecht, Erik Donovan Hedegård, Sebastian F. Keller +5 more

Reliable quantum chemical methods for the description of molecules with dense-lying frontier orbitals are needed in the context of many chemical compounds and reactions. Here, we review developments that led to our new computational toolbox which implements the quantum chemical density matrix renormalization group in a second-generation algorithm. We present an overview of the different components of this toolbox.

arXiv:1512.09267•CHIMIA International Journal for Chemistry•Apr 21, 2016•112 citations

Toward practical quantum embedding simulation of realistic chemical systems on near-term quantum computers

Weitang Li, Zigeng Huang, Changsu Cao +6 more

Quantum embedding simulation greatly enhanced the capability of near-term quantum computers on realistic chemical systems and reach accuracy comparable to advanced quantum chemistry methods.

arXiv:2109.08062•Chemical Science•Jan 1, 2022•62 citations

Simulating Chemical Reaction Dynamics Using Sample-Based Quantum Diagonalization: A Quantum-Centric Supercomputing Approach

Sumit Kumar, Kalpak Ghosh, Deepak Kumar +1 more

Quantum computers offer the potential to simulate chemical systems beyond the capabilities of classical computers. However, current quantum computing approaches to ab initio molecular dynamics (AIMD) and vibrational analysis largely rely on the Variational Quantum Eigensolver (VQE), whose circuit depth, iterative optimization, and measurement overhead hinder the practical simulation of molecular systems. Here, we extend Sample-based Quantum Diagonalization (SQD), a quantum sampling-based electronic-structure method, to AIMD and vibrational analysis on noisy quantum hardware. The resulting framework enables nuclear forces and Hessians to be derived from quantum-computed electronic energies, facilitating molecular dynamics and characterization of potential energy surfaces. We demonstrate the approach using diverse molecular processes, including H2 bond vibration, the proton-exchange reaction (H+ + H2), the bimolecular nucleophilic substitution (SN2) reaction (Cl- + CH3Cl), and proton-transfer dynamics between two water molecules involving transient formation of the Zundel cation (H2O···H+···OH2). Across these systems, SQD-AIMD trajectories and vibrational frequencies obtained with noisy quantum hardware/noise-models show excellent agreement with classical reference calculations and substantially improved accuracy relative to previously reported VQE-based simulations. Importantly, the SQD-based approach eliminates costly variational optimization and significantly reduces measurement requirements relative to VQE, enabling AIMD simulations spanning approximately 500 timesteps (∼200 fs), substantially longer than previously reported AIMD simulations on quantum hardware. These results establish SQD-AIMD and SQD-vibrational analysis as practical and scalable frameworks for simulating chemical reaction dynamics and elucidating reaction mechanisms on near-term quantum hardware, extending quantum computing applications beyond static electronic structure calculations.

Journal of the American Chemical Society•Oct 12, 2026•0 citations

TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units

Stefan Seritan, Christoph Bannwarth, B. Scott Fales +8 more

Developed over the past decade, TeraChem is an electronic structure and ab initio molecular dynamics software package designed from the ground up to leverage graphics processing units (GPUs) to perform large-scale ground and excited state quantum chemistry calculations in the gas and the condensed phase. TeraChem's speed stems from the reformulation of conventional electronic structure theories in terms of a set of individually optimized high-performance electronic structure operations (e.g., Coulomb and exchange matrix builds, one- and two-particle density matrix builds) and rank-reduction techniques (e.g., tensor hypercontraction). Recent efforts have encapsulated these core operations and provided language-agnostic interfaces. This greatly increases the accessibility and flexibility of TeraChem as a platform to develop new electronic structure methods on GPUs and provides clear optimization targets for emerging parallel computing architectures.

The Journal of Chemical Physics•Jun 12, 2020•160 citations
Quantum computers offer the potential to simulate chemical systems beyond the capabilities of classical computers. However, current quantum computing approaches to ab initio molecular dynamics (AIMD) and vibrational analysis largely rely on the Variational Quantum Eigensolver (VQE), whose circuit depth, iterative optimization, and measurement overhead hinder the practical simulation of molecular systems. Here, we extend Sample-based Quantum Diagonalization (SQD), a quantum sampling-based electronic-structure method, to AIMD and vibrational analysis on noisy quantum hardware. The resulting framework enables nuclear forces and Hessians to be derived from quantum-computed electronic energies, facilitating molecular dynamics and characterization of potential energy surfaces. We demonstrate the approach using diverse molecular processes, including H2 bond vibration, the proton-exchange reaction (H+ + H2), the bimolecular nucleophilic substitution (SN2) reaction (Cl- + CH3Cl), and proton-transfer dynamics between two water molecules involving transient formation of the Zundel cation (H2O···H+···OH2). Across these systems, SQD-AIMD trajectories and vibrational frequencies obtained with noisy quantum hardware/noise-models show excellent agreement with classical reference calculations and substantially improved accuracy relative to previously reported VQE-based simulations. Importantly, the SQD-based approach eliminates costly variational optimization and significantly reduces measurement requirements relative to VQE, enabling AIMD simulations spanning approximately 500 timesteps (∼200 fs), substantially longer than previously reported AIMD simulations on quantum hardware. These results establish SQD-AIMD and SQD-vibrational analysis as practical and scalable frameworks for simulating chemical reaction dynamics and elucidating reaction mechanisms on near-term quantum hardware, extending quantum computing applications beyond static electronic structure calculations.
Developed over the past decade, TeraChem is an electronic structure and ab initio molecular dynamics software package designed from the ground up to leverage graphics processing units (GPUs) to perform large-scale ground and excited state quantum chemistry calculations in the gas and the condensed phase. TeraChem's speed stems from the reformulation of conventional electronic structure theories in terms of a set of individually optimized high-performance electronic structure operations (e.g., Coulomb and exchange matrix builds, one- and two-particle density matrix builds) and rank-reduction techniques (e.g., tensor hypercontraction). Recent efforts have encapsulated these core operations and provided language-agnostic interfaces. This greatly increases the accessibility and flexibility of TeraChem as a platform to develop new electronic structure methods on GPUs and provides clear optimization targets for emerging parallel computing architectures.