Edward F. Valeev

发表

Scalable task-based algorithm for multiplication of block-rank-sparse matrices

Justus A. Calvin, Cannada A. Lewis, Edward F. Valeev, 2015, IA3@SC.

Developing a Computational Chemistry Framework for the Exascale Era

Robert J. Harrison, Theresa L. Windus, Ryan M. Richard, 2019, Computing in Science & Engineering.

PSI3: An open‐source Ab Initio electronic structure package

Matthew L. Leininger, T. Daniel Crawford, Justin T. Fermann, 2007, J. Comput. Chem..

Component architectures for quantum chemistry: forging new capabilities and insights

Theresa L. Windus, Manojkumar Krishnan, Joseph P. Kenny, 2006, SC.

Distributed-memory multi-GPU block-sparse tensor contraction for electronic structure

Robert J. Harrison, George Bosilca, Thomas Herault, 2020, 2021 IEEE International Parallel and Distributed Processing Symposium (IPDPS).

The Chronus Quantum software package

Xiaosong Li, Edward F. Valeev, A. Eugene DePrince, 2019, WIREs Computational Molecular Science.

Tensor Contraction on Distributed Hybrid Architectures using a Task-Based Runtime System

George Bosilca, Thomas Herault, Chong Peng, 2018 .

Task-Based Algorithm for Matrix Multiplication: A Step Towards Block-Sparse Tensor Computing pdf

Justus A. Calvin, Edward F. Valeev, 2015, ArXiv.

Enabling new capabilities and insights from quantum chemistry by using component architectures

Theresa L. Windus, Joseph P. Kenny, Curtis L. Janssen, 2006 .

Components for integral evaluation in quantum chemistry

Theresa L. Windus, Joseph P. Kenny, Curtis L. Janssen, 2008, J. Comput. Chem..

Psi4: an open‐source ab initio electronic structure program

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

MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation

Robert J. Harrison, Álvaro Vázquez-Mayagoitia, Rebecca Hartman-Baker, 2015, SIAM J. Sci. Comput..

Future Directions of the Cyberinfrastructure for Sustained Scientific Innovation (CSSI) Program pdf

Dhabaleswar K. Panda, Shirley Moore, Xiaosong Li, 2020, ArXiv.

A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions.

Edward F. Valeev, H. Schaefer, D. Hollman, 2014, The Journal of chemical physics.

Coupled‐cluster singles, doubles and perturbative triples with density fitting approximation for massively parallel heterogeneous platforms

Justus A. Calvin, Edward F. Valeev, Chong Peng, 2019, International Journal of Quantum Chemistry.

SparseMaps--A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory.

Frank Neese, Edward F. Valeev, Kantharuban Sivalingam, 2016, The Journal of chemical physics.

A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory.

Edward F. Valeev, F. Neese, Ute Becker, 2017, The Journal of chemical physics.

Effect of electronic polarization on charge-transport parameters in molecular organic semiconductors.

Edward F. Valeev, J. Brédas, V. Coropceanu, 2006, Journal of the American Chemical Society.

On the accuracy limits of orbital expansion methods: Explicit effects of k-functions on atomic and molecular energies

Rigoberto Hernandez, Henry F. Schaefer, Edward F. Valeev, 2003 .

SparseMaps-A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals.

Frank Neese, Edward F. Valeev, Christoph Riplinger, 2017, The Journal of chemical physics.

Explicitly correlated renormalized second-order Green's function for accurate ionization potentials of closed-shell molecules.

Edward F. Valeev, Chong Peng, Nakul K Teke, 2019, The Journal of chemical physics.

A Comparison of One-Particle Basis Set Completeness, Higher-Order Electron Correlation, Relativistic Effects, and Adiabatic Corrections for Spectroscopic Constants of BH, CH+, and NH†

Berhane Temelso, Edward F. Valeev, C. David Sherrill, 2004 .

The protonated water dimer: Brueckner methods remove the spurious C1 symmetry minimum

Edward F. Valeev, H. Schaefer, Henry F. Schaefer, 1998 .

Evaluation of two-electron integrals for explicit r12 theories

Edward F. Valeev, H. Schaefer, Henry F. Schaefer, 2000 .

Can the distinguishable cluster approximation be improved systematically by including connected triples?

Edward F. Valeev, Varun Rishi, Varun Rishi, 2019, The Journal of Chemical Physics.

Higher-order explicitly correlated coupled-cluster methods.

So Hirata, Toru Shiozaki, Muneaki Kamiya, 2009, The Journal of chemical physics.

Anchoring the water dimer potential energy surface with explicitly correlated computations and focal point analyses

Matthew L. Leininger, Martin Quack, Henry F. Schaefer, 2002 .

Computing molecular correlation energies with guaranteed precision.

Edward F. Valeev, Florian A. Bischoff, F. Bischoff, 2013, The Journal of chemical physics.

R12 methods in explicitly correlated molecular electronic structure theory

Frederick R. Manby, Seiichiro Ten-no, Edward F. Valeev, 2006 .

The diagonal Born–Oppenheimer correction beyond the Hartree–Fock approximation

Edward F. Valeev, C. David Sherrill, C. Sherrill, 2003 .

Explicitly correlated coupled-cluster singles and doubles method based on complete diagrammatic equations.

So Hirata, Toru Shiozaki, Muneaki Kamiya, 2008, The Journal of chemical physics.

Improving on the resolution of the identity in linear R12 ab initio theories

Edward F. Valeev, 2004 .

Monte Carlo explicitly correlated second-order many-body perturbation theory.

Edward F. Valeev, Alexander E Doran, S. Hirata, 2016, The Journal of chemical physics.

Explicitly correlated combined coupled-cluster and perturbation methods.

Edward F. Valeev, S. Hirata, T. Shiozaki, 2009, The Journal of chemical physics.

Chapter 6 Explicitly Correlated Coupled-Cluster Methods

Edward F. Valeev, S. Hirata, T. Shiozaki, 2009 .

Analysis of the errors in explicitly correlated electronic structure theory.

Edward F. Valeev, F. Manby, A. J. May, 2005, Physical chemistry chemical physics : PCCP.

Efficient evaluation of exact exchange for periodic systems via concentric atomic density fitting.

Edward F. Valeev, C. Lewis, Xiao Wang, 2020, The Journal of chemical physics.

Exploration of Reduced Scaling Formulation of Equation of Motion Coupled-Cluster Singles and Doubles Based on State-Averaged Pair Natural Orbitals

Edward F. Valeev, Chong Peng, Marjory C. Clement, 2018, 1802.06738.

State-Averaged Pair Natural Orbitals for Excited States: A Route toward Efficient Equation of Motion Coupled-Cluster.

Edward F. Valeev, Chong Peng, Marjory C. Clement, 2018, Journal of chemical theory and computation.

Fast construction of the exchange operator in an atom-centred basis with concentric atomic density fitting

Edward F. Valeev, H. Schaefer, D. Hollman, 2014, 1410.4882.

Semi-exact concentric atomic density fitting: reduced cost and increased accuracy compared to standard density fitting.

Edward F. Valeev, H. Schaefer, D. Hollman, 2014, The Journal of chemical physics.

What is the most efficient way to reach the canonical MP2 basis set limit?

Edward F. Valeev, F. Neese, Róbert Izsák, 2013 .

Lawrence Berkeley National Laboratory Recent Work Title The Chronus Quantum software package Permalink

Edward F. Valeev, Chad E. Hoyer, Joshua J. Goings, 2019 .

Equations of explicitly-correlated coupled-cluster methods.

Edward F. Valeev, S. Hirata, Muneaki Kamiya, 2008, Physical chemistry chemical physics : PCCP.

Quantum simulation of electronic structure with a transcorrelated Hamiltonian: improved accuracy with a smaller footprint on the quantum computer.

Tanvi P. Gujarati, Edward F. Valeev, Joseph A. Latone, 2020, Physical chemistry chemical physics : PCCP.

Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context.

Edward F. Valeev, C. Hättig, Simen Reine, 2016, The Journal of chemical physics.

Computation of precise two-electron correlation energies with imprecise Hartree–Fock orbitals

Edward F. Valeev, 2006 .

The Template Task Graph (TTG) - an emerging practical dataflow programming paradigm for scientific simulation at extreme scale

Edward F. Valeev, G. Bosilca, T. Hérault, 2020, 2020 IEEE/ACM 5th International Workshop on Extreme Scale Programming Models and Middleware (ESPM2).

Spin-Free [2]R12 Basis Set Incompleteness Correction to the Local Multireference Configuration Interaction and the Local Multireference Average Coupled Pair Functional Methods.

Edward F. Valeev, M. Gordon, T. Windus, 2016, Journal of chemical theory and computation.

Direct determination of optimal pair-natural orbitals in a real-space representation: The second-order Moller-Plesset energy.

Edward F. Valeev, Jakob S. Kottmann, F. Bischoff, 2020, The Journal of chemical physics.

Efficient Four-Component Dirac-Coulomb-Gaunt Hartree-Fock in the Pauli Spinor Representation.

Edward F. Valeev, Torin F. Stetina, Qiming Sun, 2021, Journal of chemical theory and computation.

A novel interpretation of reduced density matrix and cumulant for electronic structure theories.

Edward F. Valeev, Liguo Kong, 2011, The Journal of chemical physics.

From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape.

Jonathan M Waldrop, Edward F. Valeev, Jeffery S. Boschen, 2021, Chemical reviews.

Prediction of Reaction Barriers and Thermochemical Properties with Explicitly Correlated Coupled-Cluster Methods: A Basis Set Assessment.

Edward F. Valeev, Jinmei Zhang, 2012, Journal of chemical theory and computation.

Efficient construction of canonical polyadic approximations of tensor networks

Edward F. Valeev, Karl Pierce, 2022, ArXiv.

Is there evidence for exponential quantum advantage in quantum chemistry?

Edward F. Valeev, J. Preskill, Joonho Lee, 2022, 2208.02199.

Quantum Simulation of Molecular Electronic States with a Transcorrelated Hamiltonian: Higher Accuracy with Fewer Qubits.

Pavel A. Dub, Edward F. Valeev, L. Cincio, 2022, Journal of chemical theory and computation.

A Multiresolution, Adaptive Numerical Environment for Simulation

Edward F. Valeev, G. Beylkin, R. Harrison, 2016 .

The Chronus Quantum (ChronusQ) Software Package

Edward F. Valeev, Chad E. Hoyer, Torin F. Stetina, 2019 .

Direct determination of optimal real-space orbitals for correlated electronic structure of molecules

Edward F. Valeev, Deborah A. Penchoff, R. Harrison, 2022, 2207.10841.

Chapter 2 Explicitly Correlated Approaches for Electronic Structure Computations

Edward F. Valeev, 2006 .

Efficient construction of canonical polyadic approximations of tensor networks

Edward F. Valeev, Karl Pierce, 2022, Journal of chemical theory and computation.

Evaluating the evidence for exponential quantum advantage in ground-state quantum chemistry

Edward F. Valeev, J. Preskill, Joonho Lee, 2022, Nature Communications.

Memory-Efficient Recursive Evaluation of 3-Center Gaussian Integrals

Edward F. Valeev, Andrey Asadchev, 2022, ArXiv.

Scalar relativistic explicitly correlated R12 methods.

Edward F. Valeev, C. Janssen, W. Klopper, 2010, The Journal of chemical physics.

Evaluations of molecular modeling and machine learning for predictive capabilities in binding of lanthanum and actinium with carboxylic acids

Edward F. Valeev, Deborah A. Penchoff, G. Bosilca, 2022, Journal of Radioanalytical and Nuclear Chemistry.

Memory-Efficient Recursive Evaluation of 3-Center Gaussian Integrals

Edward F. Valeev, Andrey Asadchev, 2022, Journal of chemical theory and computation.

(1,2-Diaminoethane-1,2-diyl)bis(N-methylpyridinium) Salts as a Prospective Platform for Designing Recyclable Prolinamide-Based Organocatalysts.

Edward F. Valeev, S. Zlotin, A. Kucherenko, 2015, The Journal of organic chemistry.

Three- versus four-coordinate phosphorus in the gas phase and in solution: Treacherous relative energies for phosphine oxide and phosphinous acid

Matthew P. Repasky, Edward F. Valeev, H. Schaefer, 2002 .

Molecular Resonance Raman and Rayleigh Scattering Stimulated by a Short Laser Pulse

Edward F. Valeev, G. Hagedorn, 2014 .

Molecular Resonance Raman and Rayleigh Scattering Stimulated by a Short Laser Pulse

Edward F. Valeev, G. Hagedorn, 2013, Journal of Statistical Physics.

HEAT: High accuracy extrapolated ab initio thermochemistry.

Juana Vázquez, Jürgen Gauss, Attila Tajti, 2004, The Journal of chemical physics.

Explicitly correlated R12/F12 methods for electronic structure.

Edward F. Valeev, Edward F Valeev, Liguo Kong, 2012, Chemical reviews.

Comparison of one-particle basis set extrapolation to explicitly correlated methods for the calculation of accurate quartic force fields, vibrational frequencies, and spectroscopic constants: application to H2O, N2H+, NO2+, and C2H2.

Edward F. Valeev, Timothy J. Lee, Xinchuan Huang, 2010, The Journal of chemical physics.

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.

The not-so-peculiar case of calcium oxide: a weakness in atomic natural orbital basis sets for calcium

Edward F. Valeev, H. Schaefer, V. Baranovski, 2000 .

Computing many-body wave functions with guaranteed precision: the first-order Møller-Plesset wave function for the ground state of helium atom.

Edward F. Valeev, Robert J Harrison, Edward F Valeev, 2012, The Journal of chemical physics.

A Combined Relativistic Ab Initio Multireference and Experimental Study of the Electronic Structure of Terbium Luminescent Compound.

Edward F. Valeev, L. Moskaleva, Chun-Xiang Wang, 2019, The journal of physical chemistry. A.

The electron and nuclear orbitals model: current challenges and future prospects

Edward F. Valeev, A. Bochevarov, C. David Sherrill, 2004 .

Explicit Bound States for Certain N-Body Hamiltonians

Edward F. Valeev, G. Hagedorn, 2014, 1404.5987.

Clustered Low-Rank Tensor Format: Introduction and Application to Fast Construction of Hartree-Fock Exchange.

Justus A. Calvin, Edward F. Valeev, Edward F Valeev, 2015, Journal of chemical theory and computation.

Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals.

Frank Neese, Edward F. Valeev, Edward F Valeev, 2015, The Journal of chemical physics.

Is F3+ viable? A high-level ab initio comparison of F3+ and Cl3+

Edward F. Valeev, Hozefa M. Botee, H. Schaefer, 1998 .

Fundamentals of Molecular Integrals Evaluation

Edward F. Valeev, J. Fermann, 2020, 2007.12057.

Explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12).

Edward F. Valeev, F. Neese, Yang Guo, 2017, The Journal of chemical physics.

A combined theoretical and experimental study of the polymer inter-chain structure in poly(phenylene vinylene) derivatives

Edward F. Valeev, B. Sumpter, M. Barnes, 2008 .

Coupled-cluster methods with perturbative inclusion of explicitly correlated terms: a preliminary investigation.

Edward F. Valeev, Edward F Valeev, 2008, Physical chemistry chemical physics : PCCP.

Comment on "Canonical transcorrelated theory with projected Slater-type geminals" [J. Chem. Phys. 136, 084107 (2012)].

Edward F. Valeev, T. Yanai, Ashutosh Kumar, 2022, The Journal of chemical physics.

Toward the Minimal Floating Operation Count Cholesky Decomposition of Electron Repulsion Integrals.

Edward F. Valeev, Xiaosong Li, Tianyuan Zhang, 2021, The journal of physical chemistry. A.

Explicitly correlated formalism for second-order single-particle Green's function

Edward F. Valeev, Chong Peng, Fabijan Pavošević, 2017, 1708.06474.

Anatomy of molecular properties evaluated with explicitly correlated electronic wave functions

Justus A. Calvin, Edward F. Valeev, Jinmei Zhang, 2016 .

Evaluating the evidence for exponential quantum advantage in ground-state quantum chemistry

Edward F. Valeev, J. Preskill, D. Reichman, 2023, Nature Communications.

Robust Pipek-Mezey Orbital Localization in Periodic Solids.

Edward F. Valeev, Xiao Wang, Marjory C. Clement, 2021, Journal of chemical theory and computation.

SparseMaps--A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals.

Frank Neese, Edward F. Valeev, Edward F Valeev, 2016, The Journal of chemical physics.

Sparse maps--A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory.

Frank Neese, Edward F. Valeev, Edward F Valeev, 2016, The Journal of chemical physics.

Many-Body Quantum Chemistry on Massively Parallel Computers.

Justus A. Calvin, Edward F. Valeev, Chong Peng, 2020, Chemical reviews.

Massively Parallel Implementation of Explicitly Correlated Coupled-Cluster Singles and Doubles Using TiledArray Framework.

Justus A. Calvin, Edward F. Valeev, Edward F Valeev, 2016, The journal of physical chemistry. A.

Simple coupled-cluster singles and doubles method with perturbative inclusion of triples and explicitly correlated geminals: The CCSD(T)R12 model.

Edward F. Valeev, Edward F Valeev, T Daniel Crawford, 2008, The Journal of chemical physics.

Hybrid one-electron/many-electron methods for ionized states of molecular clusters.

Edward F. Valeev, Jinmei Zhang, 2012, Physical chemistry chemical physics : PCCP.

CVRQD ab initio ground-state adiabatic potential energy surfaces for the water molecule.

Edward F. Valeev, J. Tennyson, A. Császár, 2006, The Journal of chemical physics.

Variational formulation of perturbative explicitly-correlated coupled-cluster methods.

Edward F. Valeev, Martin Torheyden, 2008, Physical chemistry chemical physics : PCCP.

Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atoms.

Edward F. Valeev, F. Neese, Ashutosh Kumar, 2020, The Journal of chemical physics.

Massively Parallel Quantum Chemistry: A high-performance research platform for electronic structure.

Ashutosh Kumar, Jinmei Zhang, Chong Peng, 2020, The Journal of chemical physics.

Eclectic Electron-Correlation Methods

Edward F. Valeev, S. Hirata, M. Nooijen, 2010 .

Second-order Møller-Plesset theory with linear R12 terms (MP2-R12) revisited: auxiliary basis set method and massively parallel implementation.

Edward F. Valeev, Curtis L Janssen, Edward F Valeev, 2004, The Journal of chemical physics.

Low-order tensor approximations for electronic wave functions: Hartree-Fock method with guaranteed precision.

Edward F. Valeev, Edward F Valeev, Florian A Bischoff, 2011, The Journal of chemical physics.

Revisiting the Atomic Natural Orbital Approach for Basis Sets: Robust Systematic Basis Sets for Explicitly Correlated and Conventional Correlated ab initio Methods?

Frank Neese, Edward F. Valeev, Edward F Valeev, 2011, Journal of chemical theory and computation.

Universal perturbative explicitly correlated basis set incompleteness correction.

Edward F. Valeev, Edward F Valeev, Martin Torheyden, 2009, The Journal of chemical physics.

Comment on "A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions" [J. Chem. Phys. 142, 154106 (2015)].

Edward F. Valeev, T. Shiozaki, 2020, The Journal of chemical physics.

SF-[2]R12: a spin-adapted explicitly correlated method applicable to arbitrary electronic states.

Edward F. Valeev, Liguo Kong, 2011, The Journal of chemical physics.

The Equilibrium Geometry, Harmonic Vibrational Frequencies, and Estimated ab Initio Limit for the Barrier to Planarity of the Ethylene Radical Cation

Edward F. Valeev, Micah L. Abrams, T. Crawford, 2002 .

Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations

Edward F. Valeev, F. Neese, Róbert Izsák, 2015 .

Robust Approximation of Tensor Networks: Application to Grid-Free Tensor Factorization of the Coulomb Interaction.

Edward F. Valeev, Varun Rishi, Karl Pierce, 2020, Journal of chemical theory and computation.

Composition of Algorithmic Building Blocks in Template Task Graphs

Edward F. Valeev, G. Bosilca, T. Hérault, 2022, 2022 IEEE/ACM Parallel Applications Workshop: Alternatives To MPI+X (PAW-ATM).

Generalized Flow-Graph Programming Using Template Task-Graphs: Initial Implementation and Assessment

Edward F. Valeev, G. Bosilca, T. Hérault, 2022, IEEE International Parallel and Distributed Processing Symposium.

Pushing the Boundaries of Small Tasks: Scalable Low-Overhead Data-Flow Programming in TTG

Edward F. Valeev, G. Bosilca, T. Hérault, 2022, 2022 IEEE International Conference on Cluster Computing (CLUSTER).

Computational interstellar chemistry

Edward F. Valeev, M. Head‐Gordon, P. Fan, 2010 .

Optimized Pair Natural Orbitals for the Coupled Cluster Methods.

Edward F. Valeev, Chao Yang, C. Lewis, 2018, Journal of chemical theory and computation.

Geminal-spanning orbitals make explicitly correlated reduced-scaling coupled-cluster methods robust, yet simple.

Frank Neese, Edward F. Valeev, Edward F Valeev, 2014, The Journal of chemical physics.

Combining explicitly correlated R12 and Gaussian geminal electronic structure theories.

Edward F. Valeev, 2006, The Journal of chemical physics.

Interlocking triplet electronic states of isocyanic acid: Sources of nonadiabatic photofragmentation dynamics

Edward F. Valeev, W. D. Allen, H. Schaefer, 2001 .

The second-order Mo/ller–Plesset limit for the barrier to linearity of water

Edward F. Valeev, W. D. Allen, H. Schaefer, 2001 .

A New Class of Supramolecular Wires

Edward F. Valeev, B. Sumpter, V. Meunier, 2007 .

Estimates of the ab initio limit for pi-pi interactions: the benzene dimer.

C David Sherrill, Edward F. Valeev, Edward F Valeev, 2002, Journal of the American Chemical Society.

Communication: stochastic evaluation of explicitly correlated second-order many-body perturbation energy.

Edward F. Valeev, S. Hirata, S. Y. Willow, 2014, The Journal of chemical physics.

Distributed memory, GPU accelerated Fock construction for hybrid, Gaussian basis density functional theory.

Jonathan M Waldrop, Edward F. Valeev, David B. Williams-Young, 2023, The Journal of chemical physics.

Economical Quasi-Newton Self Consistent Field Solver

Edward F. Valeev, S. Slattery, Kshitijkumar Surjuse, 2023, 2307.00560.

Is the adiabatic approximation sufficient to account for the post-Born–Oppenheimer effects on molecular electric dipole moments?

Edward F. Valeev, J. Stanton, A. Császár, 2009 .

Estimates of the Ab Initio Limit for π−π Interactions: The Benzene Dimer

Edward F. Valeev, C. David Sherrill, C. Sherrill, 2002 .

Adaptive Steered Molecular Dynamics of the Long-Distance Unfolding of Neuropeptide Y.

Rigoberto Hernandez, Edward F. Valeev, Gungor Ozer, 2010, Journal of chemical theory and computation.

Assessment of Perturbative Explicitly Correlated Methods for Prototypes of Multiconfiguration Electronic Structure.

Edward F. Valeev, M. Gordon, T. Windus, 2014, Journal of chemical theory and computation.

International Conference on Computational Science, ICCS 2012

Puneet Singla, Tarunraj Singh, Marcus Bursik, 2012, ICCS.

A Perspective on Sustainable Computational Chemistry Software Development and Integration

Edward F. Valeev, Maricris L. Mayes, David B. Williams-Young, 2023, Journal of chemical theory and computation.

Perturbative correction for the basis set incompleteness error of complete-active-space self-consistent field.

Edward F. Valeev, Edward F Valeev, Liguo Kong, 2010, The Journal of chemical physics.

Explicitly correlated coupled-cluster singles and doubles method based on complete diagrammatic equations.

Edward F. Valeev, S. Hirata, Muneaki Kamiya, 2008, The Journal of chemical physics.

Explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12).

Edward F. Valeev, F. Neese, Yang Guo, 2017, The Journal of chemical physics.

The Past, Present, and Future of Quantum Chemistry

Edward F. Valeev, T. Crawford, H. Schaefer, 2007 .

Variational formulation of perturbative explicitly-correlated coupled-cluster methods.

Edward F. Valeev, Martin Torheyden, 2008, Physical chemistry chemical physics : PCCP.

3-center and 4-center 2-particle Gaussian AO integrals on modern accelerated processors

Edward F. Valeev, Andrey Asadchev, 2024, 2405.01834.

Cluster-in-Molecule Approach with Explicitly Correlated Methods for Large Molecules.

Edward F. Valeev, F. Neese, Wei Li, 2023, Journal of chemical theory and computation.