Preprints

• “CoNST: Code Generator for Sparse Tensor Networks” S Raje, Y Xu, A Rountev, EF Valeev, S Sadayappan ArXiv Preprint

2024

• “Economical Quasi-Newton Unitary Optimization of Electronic Orbitals” SA Slattery, KA Surjuse, CC Peterson, DA Penchoff, EF Valeev Physical Chemistry Chemical Physics 26 (8)

2023

• “High-performance evaluation of high angular momentum 4-center Gaussian integrals on modern accelerated processors” A Asadchev, EF Valeev The Journal of Physical Chemistry A 127 (51)
• “Cluster-in-Molecule Approach with Explicitly Correlated Methods for Large Molecules” Y Wang, Y Guo, F Neese, EF Valeev, W Li, S Li Journal of Chemical Theory and Computation 19 (22)
• “Direct Determination of Optimal Real-Space Orbitals for Correlated Electronic Structure of Molecules” EF Valeev, RJ Harrison, CC Peterson, DA Penchoff Journal of Chemical Theory and Computation 19 (20), 7230-7241
• “A perspective on sustainable computational chemistry software development and integration” R Di Felice, ML Mayes, RM Richard, DB Williams-Young, GKL Chan, WA de Jong, N Govind, M Head-Gordon, MR Hermes, K Kowalski, X Li, H Lischka, KT Mueller, EMutlu, AMN Niklasson, MR Pederson, B Peng, Ron Shepard, EF Valeev, M van Schilfgaarde, BVlaisavljevich, TL Windus, SS Xantheas, X Zhang, PM Zimmerman Journal of Chemical Theory and Computation 19 (20), 7056-7076
• “Distributed memory, GPU accelerated Fock construction for hybrid, Gaussian basis density functional theory” DB Williams-Young, A Asadchev, DT Popovici, D Clark, J Waldrop, TL Windus, EF Valeev, WA de Jong The Journal of Chemical Physics 158 (23)
• “PluginPlay: Enabling exascale scientific software one module at a time” RM Richard, K Keipert, J Waldrop, M Keçeli, D Williams-Young, R Bair, J Boschen, Z Crandall, K Gasperich, QI Mahmud, A Panyala, EF Valeev, H van Dam, WA de Jong, TL Windus The Journal of Chemical Physics 158 (18)
• “Evaluating the evidence for exponential quantum advantage in ground-state quantum chemistry” S Lee, J Lee, H Zhai, Y Tong, AM Dalzell, A Kumar, P Helms, J Gray, Z- Cui, W Liu, M Kastoryano, R Babbush, J Preskill, DR Reichman, ET Campbell, EF Valeev, L Lin, G K-L Chan Nature Communications, 14, (1952)
• “SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. VI. Linear-scaling explicitly correlated N-electron valence state perturbation theory with pair natural orbital” Y Guo, F Pavošević, K Sivalingam, U Becker, EF Valeev, F Neese The Journal of Chemical Physics 158 (12)
• “Memory-Efficient Recursive Evaluation of 3-Center Gaussian Integrals” A Asadchev and EF Valeev Journal of Chemical Theory and Computation 19 (6), 1698-1710

  2022

• “Efficient Construction of Canonical Polyadic Approximations of Tensor Networks” K Pierce and EF Valeev Journal of Chemical Theory and Computation 19 (1), 71-81
• “Evaluations of molecular modeling and machine learning for predictive capabilities in binding of lanthanum and actinium with carboxylic acids” DA Penchoff, CC Peterson, EM Wrancher, G Bosilca, RJ Harrison, EF Valeev, PD Benny Journal of Radioanalytical and Nuclear Chemistry 331 (12), 5469-5485
• “Composition of Algorithmic Building Blocks in Template Task Graphs” T Herault, J Schuchart, EF Valeev, G Bosilca 2022 IEEE/ACM Parallel Applications Workshop: Alternatives To MPI+ X (PAW-ATM)

• “Pushing the Boundaries of Small Tasks: Scalable Low-Overhead Data-Flow Programming in TTG” J Schuchart, P Nookala, T Herault, EF Valeev, G Bosilica 2022 IEEE International Conference on Cluster Computing (CLUSTER)

• “Quantum Simulation of Molecular Electronic States with a Transcorrelated Hamiltonian: Higher Accuracy with Fewer Qubits” A Kumar, A Asthana, C Masteran, EF Valeev, Y Zhang, L Cincio, S Tretiak, PA Dub Journal of Chemical Theory and Computation, 18(9), 5312-5324

• “Generalized Flow-Graph Programming Usage Template Task-Graphs: Initial Implementation and Assessment” J Schuchart, P Nookala, MM Javanmard, T Herault, EF Valeev, G Bosilica, and RJ Harrison Conference paper: 2022 IEEE International Parallel and Distributed Processing Symposium

2021

• “Robust Pipek–Mezey Orbital Localization in Periodic Solids” MC Clement, X Wang, and EF Valeev Journal of Chemical Theory and Computation, 17(12), 7406-7515

• “Efficient Four-Component Dirac–Coulomb–Gaunt Hartree–Fock in the Pauli Spinor Representation” S Sun, TF Stetina, T Zhang, H Hu, EF Valeev, Q Sun, and X Li Journal of Chemical Theory and Computation, 17(6), 3388-3402

• “Distributed-memory multi-GPU block-sparse tensor contraction for electronic structure” T Harault, Y Robert, G Bosilca, RJ Harrison, CA Lewis, EF Valeev, and JJ Dongarra 2021 IEEE International Parallel and Distributed Processing Symposium (IPDPS)

• “Toward the minimal floating operation count Cholesky decomposition of electron repulsion integrals” T Zhang, X Liu, EF Valeev, and X Li The Journal of Physical Chemistry A, 125(19), 4258-4265

• “From NWChem to NWChemEx: Evolving with the computational chemistry landscape” EF Valeev, et al. Chemical Reviews

• “Robust Approximation of Tensor Networks: Application to Grid-Free Tensor Factorization of the Coulomb Interaction” K Pierce, V Rishi, and EF Valeev Journal of Chemical Theory and Computation

• “An Introduction to High Performance Computing and Its Intersection with Advances in Modeling Rare Earth Elements and Actinides” DA Penchoff, EF Valeev, H Jagode, P Luszczek, A Danalis, G Bosilca, RJ Harrison, J Dongarra, TL Windus Rare Earth Elements and Actinides: Progress in Computational Science Applications

2020

• “Many-body quantum chemistry on massively parallel computers” JA Calvin, C Peng, V Rishi, A Kumar, EF Valeev Chemical Reviews, 121(3), 1203-1231

• “Efficient evaluation of exact exchange for periodic systems via concentric atomic density fitting” X Wang, CA Lewis, EF Valeev Journal of Chemical Physics, 153(12), 124116

• “Massively Parallel Quantum Chemistry: A high-performance research platform for electronic structure”
  EF Valeev, et al.
  Journal of Chemical Physics, 154(4), 094105

• “Direct determination of optimal pair-natural orbitals in a real-space representation: the second-order Moller–Plesset energy” JS Kottmann, FA Bischoff, EF Valeev Journal of Chemical Physics, 152(7), 074105

• “Quantum simulation of electronic structure with a transcorrelated Hamiltonian: improved accuracy with a smaller footprint on the quantum computer” M Motta, TP Gujarati, JE Rice, A Kumar, C Masteran, JA Latone, E Lee, EF Valeev, TY Takeshita Phtsical Chemistry Chemical Physics, 22(42), 24270-24281

2019

• “Explicitly correlated renormalized second-order Green’s function for accurate ionization potentials of closed-shell molecules”
  NK Teke, F Pavošević, C Peng, EF Valeev
  Journal of Chemical Physics

• “Coupled‐cluster singles, doubles and perturbative triples with density fitting approximation for massively parallel heterogeneous platforms”
  C Peng, JA Calvin, EF Valeev
  International Journal of Quantum Chemistry

• “Combined Relativistic Ab Initio Multireference and Experimental Study of the Electronic Structure of Terbium Luminescent Compound” C-X Wang, Y Li, Z-F Li, Z-J Liu, EF Valeev, LV Moskaleva Journal of Physical Chemistry A

• “Can the distinguishable cluster approximation be improved systematically by including connected triples?” V Rishi, EF Valeev Journal of Chemical Physics, 151(6), 064102

2018

• “Developing a computational chemistry framework for the exascale era” RM Richard, C Bertoni, JS Boschen, K Keipert, B Pritchard, EF Valeev, … Computing in Science & Engineering, 21(2), 48-58

• “State-Averaged Pair Natural Orbitals for Excited States: A Route toward Efficient Equation of Motion Coupled-Cluster”
  C Peng, MC Clement, EF Valeev
  Journal of Chemical Theory and Computation, 14(11), 5597–5607

• “Optimized Pair Natural Orbitals for the Coupled Cluster Methods”
  MC Clement, J Zhang, CA Lewis, C Yang, EF Valeev
  Journal of Chemical Theory and Computation 14(9), 4581-4589

2017

• “Communication: Explicitly correlated formalism for second-order single-particle Green’s function”
  F Pavošević, C Peng, JV Ortiz, EF Valeev
  Editor’s Pick The Journal of Chemical Physics 147 (12), 121101

• “Fast construction of the exchange operator in an atom-centred basis with concentric atomic density fitting”
  DS Hollman, HF Schaefer, EF Valeev
  Molecular Physics 115 (17-18), 2065-2076

• “Explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12)”
  Y Guo, K Sivalingam, EF Valeev, F Neese
  The Journal of Chemical Physics 147 (6), 064110

• “SparseMaps—A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals”
  F Pavošević, C Peng, P Pinski, C Riplinger, F Neese, EF Valeev
  The Journal of Chemical Physics 146 (17), 174108

• “A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory”
  M Saitow, U Becker, C Riplinger, EF Valeev, F Neese
  The Journal of Chemical Physics 146 (16), 164105

2016

• “Massively Parallel Implementation of Explicitly Correlated Coupled-Cluster Singles and Doubles Using TiledArray Framework”
  C Peng, JA Calvin, F Pavošević, J Zhang, EF Valeev
  The Journal of Physical Chemistry A 120 (51), 10231-10244

• “Clustered low-rank tensor format: Introduction and application to fast construction of Hartree–Fock exchange”
  CA Lewis, JA Calvin, EF Valeev
  Journal of chemical theory and computation 12 (12), 5868-5880

• “Monte Carlo explicitly correlated second-order many-body perturbation theory”
  CM Johnson, AE Doran, J Zhang, EF Valeev, S Hirata
  The Journal of chemical physics 145 (15), 154115

• “Anatomy of molecular properties evaluated with explicitly correlated electronic wave functions”
  J Zhang, JA Calvin, EF Valeev
  Molecular Physics 114 (20), 2894-2909

• “Spin-Free [2] R12 Basis Set Incompleteness Correction to the Local Multireference Configuration Interaction and the Local Multireference Average Coupled Pair Functional Methods”
  LB Roskop, EF Valeev, EA Carter, MS Gordon, TL Windus
  Journal of chemical theory and computation 12 (7), 3176-3184

• “Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context”
  YM Wang, C Hätti g, S Reine, E Valeev, T Kjærgaard, K Kristensen
  The Journal of chemical physics 144 (20), 204112

• “SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals”
  F Pavošević, P Pinski, C Riplinger, F Neese, EF Valeev
  The Journal of chemical physics 144 (14), 144109

• “SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory”
  Y Guo, K Sivalingam, EF Valeev, F Neese
  The Journal of chemical physics 144 (9), 094111

• “Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory”
  C Riplinger, P Pinski, U Becker, EF Valeev, F Neese
  The Journal of chemical physics 144 (2), 024109

2015

• “Scalable task-based algorithm for multiplication of block-rank-sparse matrices”
  JA Calvin, CA Lewis, EF Valeev
  Proceedings of the 5th Workshop on Irregular Applications: Architectures and Algorithms

• “(1, 2-Diaminoethane-1, 2-diyl) bis (N-methylpyridinium) Salts as a Prospective Platform for Designing Recyclable Prolinamide-Based Organocatalysts”
  VG Lisnyak, AS Kucherenko, EF Valeev, SG Zlotin
  The Journal of organic chemistry 80 (19), 9570-9577

• “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”
  P Pinski, C Riplinger, EF Valeev, F Neese
  The Journal of chemical physics 143 (3), 034108

• “Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations”
  D Bykov, T Petrenko, R Izsák, S Kossmann, U Becker, EF Valeev, F Neese Molecular Physics 113 (13-14), 1961-1977

• “A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions”
  DS Hollman, HF Schaefer, EF Valeev
  The Journal of chemical physics 142 (15), 154106

• “Task-based algorithm for matrix multiplication: A step towards block-sparse tensor computing”
  JA Calvin, EF Valeev
  arXiv:1504.05046

2014

• “Geminal-spanning orbitals make explicitly correlated reduced-scaling coupled-cluster methods robust, yet simple”
  F Pavošević, F Neese, EF Valeev
  The Journal of chemical physics 141 (5), 054106

• “Semi-exact concentric atomic density fitting: Reduced cost and increased accuracy compared to standard density fitting”
  DS Hollman, HF Schaefer, EF Valeev
  The Journal of chemical physics 140 (6), 064109

• “Communication: Stochastic evaluation of explicitly correlated second-order many-body perturbation energy”
  SY Willow, J Zhang, EF Valeev, S Hirata
  The Journal of chemical physics 140 (3), 031101

• “Molecular resonance raman and rayleigh scattering stimulated by a short laser pulse”
  GA Hagedorn, EF Valeev
  Journal of Statistical Physics 154 (1-2), 522-542

2013

• “Assessment of perturbative explicitly correlated methods for prototypes of multiconfiguration electronic structure”
  LB Roskop, L Kong, EF Valeev, MS Gordon, TL Windus
  Journal of chemical theory and computation 10 (1), 90-101

• “Computing molecular correlation energies with guaranteed precision”
  FA Bischoff, EF Valeev
  The Journal of chemical physics 139 (11), 114106

• “What is the most efficient way to reach the canonical MP2 basis set limit?”
  DG Liakos, R Izsák, EF Valeev, F Neese
  Molecular Physics 111 (16-17), 2653-2662

2012

• “Computing many-body wave functions with guaranteed precision: The first-order Møller-Plesset wave function for the ground state of helium atom”
  FA Bischoff, RJ Harrison, EF Valeev
  The Journal of chemical physics 137 (10), 104103

• “Prediction of reaction barriers and thermochemical properties with explicitly correlated coupled-cluster methods: a basis set assessment”
  J Zhang, EF Valeev
  Journal of chemical theory and computation 8 (9), 3175-3186

• “Hybrid one-electron/many-electron methods for ionized states of molecular clusters”
  J Zhang, EF Valeev
  Physical Chemistry Chemical Physics 14 (21), 7863-7871

• “Effective utilization of tensor symmetry in operation optimization of tensor contraction expressions”
  PW Lai, H Zhang, S Rajbhandari, E Valeev, K Kowalski, P Sadayappan
  Procedia Computer Science 9, 412-421

2011

• “Explicitly correlated R12/F12 methods for electronic structure”
  L Kong, FA Bischoff, EF Valeev
  Chemical reviews 112 (1), 75-107

• “SF-[2] R12: A spin-adapted explicitly correlated method applicable to arbitrary electronic states”
  L Kong, EF Valeev
  The Journal of chemical physics 135 (21), 214105

• “A novel interpretation of reduced density matrix and cumulant for electronic structure theories”
  L Kong, EF Valeev
  The Journal of chemical physics 134 (21), 214109

• “Low-order tensor approximations for electronic wave functions: Hartree–Fock method with guaranteed precision”
  FA Bischoff, EF Valeev
  The Journal of chemical physics 134 (10), 104104

2010

• “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”
  X Huang, EF Valeev, TJ Lee
  The Journal of chemical physics 133 (24), 244108

• “Revisiting the atomic natural orbital approach for basis sets: Robust systematic basis sets for explicitly correlated and conventional correlated ab initio methods?”
  F Neese, EF Valeev
  Journal of chemical theory and computation 7 (1), 33-43

• “Perturbative correction for the basis set incompleteness error of complete-active-space self-consistent field”
  L Kong, EF Valeev
  The Journal of chemical physics 133 (17), 174126

• “Adaptive steered molecular dynamics of the long-distance unfolding of neuropeptide y”
  G Ozer, EF Valeev, S Quirk, R Hernandez
  Journal of chemical theory and computation 6 (10), 3026-3038

• “Scalar relativistic explicitly correlated R12 methods”
  FA Bischoff, EF Valeev, W Klopper, CL Janssen
  The Journal of chemical physics 132 (21), 214104

2009

• “Explicitly correlated coupled-cluster methods”
  T Shiozaki, EF Valeev, S Hirata
  Annual Reports in Computational Chemistry 5, 131-148

• “Universal perturbative explicitly correlated basis set incompleteness correction”
  M Torheyden, EF Valeev
  The Journal of chemical physics 131 (17), 171103

• “Explicitly correlated combined coupled-cluster and perturbation methods”
  T Shiozaki, EF Valeev, S Hirata
  The Journal of chemical physics 131 (4), 044118

• “Is the adiabatic approximation sufficient to account for the post-Born–Oppenheimer effects on molecular electric dipole moments?”
  SL Hobson, EF Valeev, AG Csaszar, JF Stanton
  Molecular Physics 107 (8-12), 1153-1159

• “Higher-order explicitly correlated coupled-cluster methods”
  T Shiozaki, M Kamiya, S Hirata, EF Valeev
  The Journal of chemical physics 130 (5), 054101

2008

• “A combined theoretical and experimental study of the polymer inter-chain structure in poly (phenylene vinylene) derivatives”
  BG Sumpter, ML Drummond, WA Shelton, EF Valeev, MD Barnes
  Computational Science & Discovery 1 (1), 015006

• “Explicitly correlated coupled-cluster singles and doubles method based on complete diagrammatic equations”
  T Shiozaki, M Kamiya, S Hirata, EF Valeev
  The Journal of chemical physics 129 (7), 071101

• “Simple coupled-cluster singles and doubles method with perturbative inclusion of triples and explicitly correlated geminals: The CCSD(T)R12 model”
  EF Valeev, T Daniel Crawford
  The Journal of chemical physics 128 (24), 244113

• “Components for integral evaluation in quantum chemistry”
  JP Kenny, CL Janssen, EF Valeev, TL Windus
  Journal of computational chemistry 29 (4), 562-577

• “Variational formulation of perturbative explicitly-correlated coupled-cluster methods”
  M Torheyden, EF Valeev
  Physical Chemistry Chemical Physics 10 (23), 3410-3420

• “Equations of explicitly-correlated coupled-cluster methods”
  T Shiozaki, M Kamiya, S Hirata, EF Valeev
  Physical Chemistry Chemical Physics 10 (23), 3358-3370

• “Coupled-cluster methods with perturbative inclusion of explicitly correlated terms: a preliminary investigation”
  EF Valeev
  Physical Chemistry Chemical Physics 10 (1), 106-113

2007

• “A new class of supramolecular wires”
  BG Sumpter, V Meunier, EF Valeev, AJ Lampkins, H Li, RK Castellano
  The Journal of Physical Chemistry C 111 (51), 18912-18916