☆ 4.7 Article

Quantum Simulation of Molecules in Solution

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022)

Related references

Note: Only part of the references are listed.

Article Chemistry, Physical

Wave Function Adapted Hamiltonians for Quantum Computing

Leonardo Ratini et al.

Summary: The study introduces a modified VQE method named WAHTOR, which adapts the form of the molecular Hamiltonian to the circuit ansatz through an optimization procedure, making it more flexible. The method has been successfully applied to simulations of small molecules, demonstrating advantages over traditional VQE methods, being less dependent on circuit topology and less likely to be trapped in high-energy local minima.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022)

Add to Collection

Article Physics, Multidisciplinary

Universal quantum circuits for quantum chemistry

Juan Miguel Arrazola et al.

Quantum (2022)

Add to Collection

Review Physics, Multidisciplinary

The Variational Quantum Eigensolver: A review of methods and best practices

Jules Tilly et al.

Summary: The variational quantum eigensolver (VQE) is a method used to compute the ground state energy of a Hamiltonian, which is important in quantum chemistry and condensed matter physics. It has the advantage of being able to model complex wavefunctions in polynomial time, making it a promising application for quantum computing. However, there are still many open questions regarding optimization, quantum noise, and other challenges, which require further research and exploration.

PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS (2022)

Add to Collection

Article Chemistry, Physical

Simulation of Condensed-Phase Spectroscopy with Near-Term Digital Quantum Computers

Chee-Kong Lee et al.

Summary: This work develops a workflow that combines multi-scale modeling and a time-dependent variational quantum algorithm to compute the linear spectroscopy of systems interacting with their condensed-phase environment. By numerically simulating the UV-vis absorption spectra of organic semiconductors, the feasibility and advantages of this approach are demonstrated. This dynamic approach captures spectral features overlooked by static methods and has the potential to be extended to nonlinear multi-dimensional spectroscopy.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

Add to Collection

Article Physics, Multidisciplinary

Quantum computing for classical problems: variational quantum eigensolver for activated processes

Pierpaolo Pravatto et al.

Summary: This paper presents a new quantum algorithm for solving the Fokker-Planck-Smoluchowski eigenvalue problem and demonstrates its effective application in classical systems. By encoding the probability distribution on a quantum computer, the conformational transition rate in a linear chain of rotors with nearest-neighbour interactions was successfully computed, with scalability assessed. Performance analysis on noisy quantum emulators and devices showed good agreement with the classical benchmark.

NEW JOURNAL OF PHYSICS (2021)

Add to Collection

Article Quantum Science & Technology

Structure optimization for parameterized quantum circuits

Mateusz Ostaszewski et al.

Summary: Our proposed method efficiently optimizes both the structure and parameter values of quantum circuits with minimal computational overhead, showing better performance for shallow circuits with structure optimization, making it suitable for noisy intermediate-scale quantum computers. Demonstrated by optimizing a variational quantum eigensolver for finding ground states of Lithium Hydride and the Heisenberg model in simulation, and for finding the ground state of Hydrogen gas on the IBM Melbourne quantum computer.

QUANTUM (2021)

Add to Collection

Article Multidisciplinary Sciences

Improved prediction of solvation free energies by machine-learning polarizable continuum solvation model

Amin Alibakhshi et al.

Summary: Accurate theoretical evaluation of solvation free energy is challenging. Here the authors introduce a machine-learning based polarizable continuum solvation approach to improve the accuracy of widely accepted continuum solvation models by almost one order of magnitude without additional computational costs.

NATURE COMMUNICATIONS (2021)

Add to Collection

Review Physics, Applied

Variational quantum algorithms

M. Cerezo et al.

Summary: Variational quantum algorithms, utilizing classical optimizers to train parameterized quantum circuits, have emerged as a leading strategy to address the limitations of quantum computing. Despite challenges, they appear to be the best hope for achieving quantum advantage.

NATURE REVIEWS PHYSICS (2021)

Add to Collection

Article Chemistry, Physical

An open quantum system theory for polarizable continuum models

Ciro A. Guido et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Add to Collection

Article Chemistry, Physical

PSI4 1.4: Open-source software for high-throughput quantum chemistry

Daniel G. A. Smith et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Add to Collection

Article Quantum Science & Technology

Ground-state energy estimation of the water molecule on a trapped-ion quantum computer

Yunseong Nam et al.

NPJ QUANTUM INFORMATION (2020)

Add to Collection

Article Multidisciplinary Sciences

Hartree-Fock on a superconducting qubit quantum computer

SCIENCE (2020)

Add to Collection

Review Chemistry, Multidisciplinary

Boosting Rechargeable Batteries R&D by Multiscale Modeling: Myth or Reality?

Alejandro A. Franco et al.

CHEMICAL REVIEWS (2019)

Add to Collection

Article Multidisciplinary Sciences

Error mitigation extends the computational reach of a noisy quantum processor

Abhinav Kandala et al.

NATURE (2019)

Add to Collection

Review Chemistry, Multidisciplinary

Multiscale modelling of photoinduced processes in composite systems

Benedetta Mennucci et al.

NATURE REVIEWS CHEMISTRY (2019)

Add to Collection

Review Chemistry, Multidisciplinary

Quantum Chemical Modeling of the Photoinduced Activity of Multichromophoric Biosystems

Francesco Segatta et al.

CHEMICAL REVIEWS (2019)

Add to Collection

Article Multidisciplinary Sciences

An adaptive variational algorithm for exact molecular simulations on a quantum computer

Harper R. Grimsley et al.

NATURE COMMUNICATIONS (2019)

Add to Collection

Review Chemistry, Multidisciplinary

Quantum Chemistry in the Age of Quantum Computing

Yudong Cao et al.

CHEMICAL REVIEWS (2019)

Add to Collection

Article Chemistry, Physical

Quantum optimal control theory for solvated systems

Marta Rosa et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

Add to Collection

Article Multidisciplinary Sciences

Analogue quantum chemistry simulation

Javier Argueello-Luengo et al.

NATURE (2019)

Add to Collection

Article Chemistry, Physical

PCMSolver: An open-source library for solvation modeling

Roberto Di Remigio et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2019)

Add to Collection

Article Multidisciplinary Sciences

Hardware-efficient variational quantum eigensolver for small molecules and quantum magnets

Abhinav Kandala et al.

NATURE (2017)

Add to Collection

Article Multidisciplinary Sciences

A variational eigenvalue solver on a photonic quantum processor

Alberto Peruzzo et al.

NATURE COMMUNICATIONS (2014)

Add to Collection

Article Chemistry, Physical

Modelling solvent effects on the absorption and emission spectra of constrained cyanines with both implicit and explicit QM/EFP models

Siwar Chibani et al.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2014)

Add to Collection

Article Chemistry, Physical

Vertical Electronic Excitations in Solution with the EOM-CCSD Method Combined with a Polarizable Explicit/Implicit Solvent Model

Marco Caricato et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Add to Collection

Article Chemistry, Physical

The Bravyi-Kitaev transformation for quantum computation of electronic structure

Jacob T. Seeley et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Add to Collection

Article Chemistry, Physical

Explicit solvent effects on the visible absorption spectrum of a photosynthetic pigment: Chlorophyll-c2 in methanol

Paula Jaramillo et al.

CHEMICAL PHYSICS LETTERS (2011)

Add to Collection

Article Chemistry, Physical

An orbital-invariant internally contracted multireference coupled cluster approach

Francesco A. Evangelista et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Add to Collection

Article Chemistry, Physical

CCSD-PCM: Improving upon the reference reaction field approximation at no cost

Marco Caricato

JOURNAL OF CHEMICAL PHYSICS (2011)

Add to Collection

Article Chemistry, Physical

Explicit Water Models Affect the Specific Solvation and Dynamics of Unfolded Peptides While the Conformational Behavior and Flexibility of Folded Peptides Remain Intact

Petra Florova et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

Add to Collection

Article Chemistry, Physical

Quantum cluster theory for the polarizable continuum model. I. The CCSD level with analytical first and second derivatives

R. Cammi

JOURNAL OF CHEMICAL PHYSICS (2009)

Add to Collection

Article Chemistry, Multidisciplinary

Steric and Solvation Effects in Ionic SN2 Reactions

Xin Chen et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)

Add to Collection

Article Chemistry, Physical

Calculation of solvation free energies of charged solutes using mixed cluster/continuum models

Vyacheslav S. Bryantsev et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2008)

Add to Collection

Review Chemistry, Multidisciplinary

On searching in, sampling of, and dynamically moving through conformational space of biomolecular systems: A review

Markus Christen et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)

Add to Collection

Article Multidisciplinary Sciences

Protein folding under confinement: A role for solvent

Del Lucent et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2007)

Add to Collection

Article Chemistry, Physical

New perspectives on unitary coupled-cluster theory

Andrew G. Taube et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2006)

Add to Collection

Article Chemistry, Physical

Canonical transformation theory for multireference problems

Takeshi Yanai et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Add to Collection

Review Chemistry, Multidisciplinary

Protein-solvent interactions

Ninad Prabhu et al.

CHEMICAL REVIEWS (2006)

Add to Collection

Article Chemistry, Physical

Solvent and protein effects on the structure and dynamics of the rhodopsin chromophore

UF Röhrig et al.

CHEMPHYSCHEM (2005)

Add to Collection

Review Chemistry, Multidisciplinary

Quantum mechanical continuum solvation models

J Tomasi et al.

CHEMICAL REVIEWS (2005)

Add to Collection

Article Chemistry, Physical

Mechanisms of methanol decomposition on platinum: A combined experimental and ab initio approach

D Cao et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2005)

Add to Collection

Article Chemistry, Multidisciplinary

UCSF chimera - A visualization system for exploratory research and analysis

EF Pettersen et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)

Add to Collection

Article Biochemistry & Molecular Biology

FeMo cofactor of nitrogenase: energetics and local interactions in the protein environment

T Lovell et al.

JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY (2002)

Add to Collection

Article Chemistry, Physical

A second-order, quadratically convergent multiconfigurational self-consistent field polarizable continuum model for equilibrium and nonequilibrium solvation

R Cammi et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

Add to Collection

Article Chemistry, Physical

Enhanced response properties of a chromophore physisorbed on a metal particle

S Corni et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

Add to Collection

Article Chemistry, Physical

Benchmark variational coupled cluster doubles results

T Van Voorhis et al.

JOURNAL OF CHEMICAL PHYSICS (2000)

Add to Collection

© Peeref 2019-2024. All rights reserved.