Francesco A. Evangelista

发表

Psi4: an open‐source ab initio electronic structure program

Matthew L. Leininger, Henry F. Schaefer, T. Daniel Crawford, 2012 .

Improving the efficiency of the multireference driven similarity renormalization group via sequential transformation, density fitting, and the non-interacting virtual orbital approximation.

Chenyang Li, Tianyuan Zhang, Francesco A. Evangelista, 2019, Journal of chemical theory and computation.

Triple excitations in state-specific multireference coupled cluster theory: application of Mk-MRCCSDT and Mk-MRCCSDT-n methods to model systems.

Jürgen Gauss, Henry F. Schaefer, Andrew C. Simmonett, 2008, The Journal of chemical physics.

A Multireference Quantum Krylov Algorithm for Strongly Correlated Electrons.

Francesco A. Evangelista, Nicholas H. Stair, Renke Huang, 2019, Journal of chemical theory and computation.

Francesco A. Evangelista, Chenyang Li, 2018, The Journal of chemical physics.

Localized Intrinsic Valence Virtual Orbitals as a Tool for the Automatic Classification of Core Excited States.

Francesco A. Evangelista, Wallace D. Derricotte, 2017, Journal of chemical theory and computation.

Calculations of Mode-Specific Tunneling of Double-Hydrogen Transfer in Porphycene Agree with and Illuminate Experiment.

Francesco A. Evangelista, J. Bowman, Z. Homayoon, 2014, The journal of physical chemistry letters.

Multireference Driven Similarity Renormalization Group: A Second-Order Perturbative Analysis.

Francesco A. Evangelista, Chenyang Li, 2015, Journal of chemical theory and computation.

Automatic derivation of fermionic many-body theories based on general Fermi vacua

Francesco A. Evangelista, 2022, 2205.01178.

Direct triplet sensitization of oligothiophene by quantum dots† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c9sc01648a

Francesco A. Evangelista, T. Lian, Yiming Huang, 2019, Chemical science.

Conjugated Oligomers with Stable Radical Substituents: Synthesis, Single Crystal Structures, Electronic Structure, and Excited State Dynamics

Francesco A. Evangelista, T. Lian, K. Warncke, 2018, Chemistry of Materials.

Radicals Derived from Adenine: Prediction of Large Electron Affinities with a Considerable Spread

Francesco A. Evangelista, H. Schaefer, A. Paul, 2004 .

AGP-based unitary coupled cluster theory for quantum computers

Francesco A. Evangelista, G. Scuseria, Armin Khamoshi, 2022, Quantum Science and Technology.

Psi4 1.4: Open-source software for high-throughput quantum chemistry.

Zachary L Glick, Dominic A Sirianni, Jonathan M Waldrop, 2020, The Journal of chemical physics.

Automatic derivation of many-body theories based on general Fermi vacua.

Francesco A. Evangelista, 2022, The Journal of chemical physics.

Leveraging Small-Scale Quantum Computers with Unitarily Downfolded Hamiltonians

Francesco A. Evangelista, Chenyang Li, Ren-dong Huang, 2022, PRX Quantum.

Theoretical Calculation of Core-Excited States along Dissociative Pathways beyond Second-Order Perturbation Theory.

Francesco A. Evangelista, Meng Huang, Chenyang Li, 2021, Journal of chemical theory and computation.

Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development.

Dominic A Sirianni, Jonathan M Waldrop, Andrew C. Simmonett, 2018, Journal of chemical theory and computation.

Short intramolecular hydrogen bonds: derivatives of malonaldehyde with symmetrical substituents.

Jacqueline C. Hargis, Francesco A. Evangelista, H. Schaefer, 2008, Journal of the American Chemical Society.

A zeroth-order active-space frozen-orbital embedding scheme for multireference calculations.

Francesco A. Evangelista, Nan He, 2020, The Journal of chemical physics.

AGP-based unitary coupled cluster theory for quantum computers

Francesco A. Evangelista, G. Scuseria, Armin Khamoshi, 2022, Quantum Science and Technology.

Automatic derivation of many-body theories based on general Fermi vacua.

Francesco A. Evangelista, 2022, The Journal of chemical physics.

An integral-factorized implementation of the driven similarity renormalization group second-order multireference perturbation theory.

Francesco A. Evangelista, Kevin P Hannon, Chenyang Li, 2016, The Journal of chemical physics.

A sequential transformation approach to the internally contracted multireference coupled cluster method.

Francesco A. Evangelista, J. Gauss, M. Hanauer, 2012, The Journal of chemical physics.

Multireference coupled cluster theory

Francesco A. Evangelista, 2008 .

Analytic Energy Gradients for the Driven Similarity Renormalization Group Multireference Second-Order Perturbation Theory.

Francesco A. Evangelista, Chenyang Li, Shuhe Wang, 2021, Journal of chemical theory and computation.

Is cyclobutadiene really highly destabilized by antiaromaticity?

Francesco A. Evangelista, Y. Mo, J. Wu, 2012, Chemical communications.

CNOT-Efficient Circuits for Arbitrary Rank Many-Body Fermionic and Qubit Excitations.

Francesco A. Evangelista, I. Magoulas, 2022, Journal of chemical theory and computation.

Tuning QD/mediator Interface for Optimal Efficiency of Quantum Dot Sensitized Near Infrared to Visible Photon Upconversion Systems.

Francesco A. Evangelista, T. Lian, Zhiyuan Huang, 2020, ACS applied materials & interfaces.

Time dependent adaptive configuration interaction applied to attosecond charge migration.

Francesco A. Evangelista, Jeffrey B. Schriber, 2019, The Journal of chemical physics.

Hydrogen atom and hydride anion addition to adenine: structures and energetics.

Francesco A. Evangelista, H. Schaefer, 2006, Chemphyschem : a European journal of chemical physics and physical chemistry.

Insights into the orbital invariance problem in state-specific multireference coupled cluster theory.

Francesco A. Evangelista, J. Gauss, 2010, The Journal of chemical physics.

A study of core-excited states of organic molecules computed with the generalized active space driven similarity renormalization group.

Francesco A. Evangelista, Meng Huang, 2022, The Journal of chemical physics.

CO Inversion on a NaCl(100) Surface: A Multireference Quantum Embedding Study

Francesco A. Evangelista, Meng Huang, Nan He, 2023, The journal of physical chemistry. A.

Second-Order Active-Space Embedding Theory.

Francesco A. Evangelista, Chenyang Li, Nan He, 2022, Journal of chemical theory and computation.

In search of definitive signatures of the elusive NCCO radical.

Andrew C. Simmonett, W. D. Allen, Francesco A. Evangelista, 2007, The Journal of chemical physics.

Simulation of X-ray absorption spectra with orthogonality constrained density functional theory.

Francesco A. Evangelista, Wallace D. Derricotte, 2015, Physical chemistry chemical physics : PCCP.

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability.

Xiao Wang, Daniel G A Smith, Lori A Burns, 2017, Journal of chemical theory and computation.

Water dimer radical cation: structures, vibrational frequencies, and energetics.

Andrew C. Simmonett, Francesco A. Evangelista, H. Schaefer, 2009, The journal of physical chemistry. A.

Analytic gradients for Mukherjee's multireference coupled-cluster method using two-configurational self-consistent-field orbitals.

Francesco A. Evangelista, J. Gauss, E. Prochnow, 2010, The Journal of chemical physics.

Perspective: Multireference coupled cluster theories of dynamical electron correlation.

Francesco A Evangelista, Francesco A. Evangelista, 2018, The Journal of chemical physics.

Francesco A Evangelista, Francesco A. Evangelista, 2014, The Journal of chemical physics.

On the approximation of the similarity-transformed Hamiltonian in single-reference and multireference coupled cluster theory☆

Francesco A. Evangelista, J. Gauss, 2012 .

Correlating AGP on a quantum computer

Francesco A. Evangelista, G. Scuseria, Armin Khamoshi, 2020, Quantum Science and Technology.

Exact parameterization of fermionic wave functions via unitary coupled cluster theory.

Francesco A. Evangelista, G. Scuseria, G. Chan, 2019, The Journal of chemical physics.

A Combined Selected Configuration Interaction and Many-Body Treatment of Static and Dynamical Correlation in Oligoacenes.

Jeffrey B Schriber, Francesco A Evangelista, Chenyang Li, 2018, Journal of chemical theory and computation.

Exploring Hilbert space on a budget: Novel benchmark set and performance metric for testing electronic structure methods in the regime of strong correlation.

Francesco A. Evangelista, Nicholas H Stair, 2020, The Journal of chemical physics.

Adaptive Configuration Interaction for Computing Challenging Electronic Excited States with Tunable Accuracy.

Francesco A. Evangelista, Jeffrey B. Schriber, 2017, Journal of chemical theory and computation.

A Deterministic Projector Configuration Interaction Approach for the Ground State of Quantum Many-Body Systems.

Francesco A Evangelista, Tianyuan Zhang, Francesco A. Evangelista, 2016, Journal of chemical theory and computation.

Communication: An adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy.

Jeffrey B Schriber, Francesco A Evangelista, Francesco A. Evangelista, 2016, The Journal of chemical physics.

Perturbative triples corrections in state-specific multireference coupled cluster theory.

Francesco A Evangelista, Jürgen Gauss, Henry F Schaefer, 2010, The Journal of chemical physics.

QForte: an efficient state simulator and quantum algorithms library for molecular electronic structure

Francesco A. Evangelista, Nicholas H Stair, 2021, 2108.04413.

Simulating Many-Body Systems with a Projective Quantum Eigensolver

Francesco A. Evangelista, Nicholas H Stair, 2021, PRX Quantum.

QForte: An Efficient State-Vector Emulator and Quantum Algorithms Library for Molecular Electronic Structure.

Francesco A. Evangelista, Nicholas H Stair, 2022, Journal of chemical theory and computation.

Adaptive multiconfigurational wave functions.

Francesco A Evangelista, Francesco A. Evangelista, 2014, The Journal of chemical physics.

Analytic gradients for the single-reference driven similarity renormalization group second-order perturbation theory.

Francesco A. Evangelista, Chenyang Li, Shuhe Wang, 2019, The Journal of chemical physics.

Francesco A. Evangelista, Chenyang Li, 2017, The Journal of chemical physics.

A companion perturbation theory for state-specific multireference coupled cluster methods.

Andrew C Simmonett, Francesco A Evangelista, Andrew C. Simmonett, 2009, Physical chemistry chemical physics : PCCP.

Spin-free formulation of the multireference driven similarity renormalization group: A benchmark study of first-row diatomic molecules and spin-crossover energetics.

Francesco A. Evangelista, Chenyang Li, 2021, The Journal of chemical physics.

Connected three-body terms in single-reference unitary many-body theories: Iterative and perturbative approximations.

Francesco A. Evangelista, Chenyang Li, 2020, The Journal of chemical physics.

Towards numerically robust multireference theories: The driven similarity renormalization group truncated to one- and two-body operators.

Francesco A Evangelista, Chenyang Li, Francesco A. Evangelista, 2016, The Journal of chemical physics.

Predicting Near Edge X-ray Absorption Spectra with the Spin-Free Exact-Two-Component Hamiltonian and Orthogonality Constrained Density Functional Theory.

Francesco A Evangelista, Prakash Verma, Francesco A. Evangelista, 2016, Journal of chemical theory and computation.

Coupling term derivation and general implementation of state-specific multireference coupled cluster theories.

Francesco A Evangelista, Henry F Schaefer, W. D. Allen, 2007, The Journal of chemical physics.

Alternative single-reference coupled cluster approaches for multireference problems: the simpler, the better.

Francesco A Evangelista, Francesco A. Evangelista, 2011, The Journal of chemical physics.

Dynamically weighted multireference perturbation theory: Combining the advantages of multi-state and state-averaged methods.

Francesco A. Evangelista, R. Lindh, Chenyang Li, 2019, The Journal of chemical physics.

Analytic gradients for the state-specific multireference coupled cluster singles and doubles model.

Francesco A Evangelista, Jürgen Gauss, Henry F Schaefer, 2009, The Journal of chemical physics.

An orbital-invariant internally contracted multireference coupled cluster approach.

Francesco A Evangelista, Jürgen Gauss, Francesco A. Evangelista, 2011, The Journal of chemical physics.

Unitary Coupled Cluster: Seizing the Quantum Moment

Francesco A. Evangelista, I. Magoulas, 2023, The journal of physical chemistry. A.

Linear-Scaling Quantum Circuits for Computational Chemistry

Francesco A. Evangelista, I. Magoulas, 2023, Journal of chemical theory and computation.

Ring-Polymer Instanton Tunneling Splittings of Tropolone and Isotopomers using a Δ-Machine Learned CCSD(T) Potential: Theory and Experiment Shake Hands

Francesco A. Evangelista, Jeremy O. Richardson, J. Bowman, 2023, Journal of the American Chemical Society.

Signatures of diradicals in x-ray absorption spectroscopy.

Francesco A. Evangelista, Meng Huang, Kevin Marin, 2023, The Journal of chemical physics.

High-order excitations in state-universal and state-specific multireference coupled cluster theories: model systems.

Francesco A Evangelista, Henry F Schaefer, W. D. Allen, 2006, The Journal of chemical physics.

Orthogonality constrained density functional theory for electronic excited states.

Francesco A Evangelista, Philip Shushkov, Francesco A. Evangelista, 2013, The journal of physical chemistry. A.

Multireference Theories of Electron Correlation Based on the Driven Similarity Renormalization Group.

Francesco A Evangelista, Chenyang Li, Francesco A. Evangelista, 2019, Annual review of physical chemistry.

A low-cost approach to electronic excitation energies based on the driven similarity renormalization group.

Francesco A. Evangelista, Kevin P Hannon, P. Verma, 2017, The Journal of chemical physics.

Intruder-free cumulant-truncated driven similarity renormalization group second-order multireference perturbation theory.

Francesco A. Evangelista, Jonathon P. Misiewicz, Shuhang Li, 2023, The Journal of chemical physics.

Implementation of the Projective Quantum Eigensolver on a Quantum Computer

Francesco A. Evangelista, Jonathon P. Misiewicz, 2023, 2310.04520.

Frozen natural orbitals for the state-averaged driven similarity renormalization group

Francesco A. Evangelista, Chenyang Li, Ren-dong Huang, 2023, 2312.07008.

A low-cost approach to electronic excitation energies based on the driven similarity renormalization group.

Francesco A. Evangelista, Kevin P Hannon, P. Verma, 2017, The Journal of chemical physics.

Triple excitations in state-specific multireference coupled cluster theory: application of Mk-MRCCSDT and Mk-MRCCSDT-n methods to model systems.

Andrew C. Simmonett, W. D. Allen, Francesco A. Evangelista, 2008, The Journal of chemical physics.

Direct triplet sensitization of oligothiophene by quantum dots

Francesco A. Evangelista, T. Lian, Yiming Huang, 2019, Chemical science.