Edward F Valeev (Edward Valeev)

ResearcherID Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 36

Top Venues

Journal of chemical theory and computation

The Journal of chemical physics

The journal of physical chemistry. A

Physical chemistry chemical physics : PCCP

Virginia Tech

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Virginia Tech Aug 10 2006

United States

Professor :: Chemistry

Publications

Samuel A Slattery, Jaden C Yon, Edward F Valeev
Revisiting Artifacts of Kohn-Sham Density Functionals for Biosimulation. Journal of chemical theory and computation 20 (15) (2024)
Samuel A Slattery, Kshitijkumar A Surjuse, Charles C Peterson, Deborah A Penchoff, Edward F Valeev
Economical quasi-Newton unitary optimization of electronic orbitals. Physical chemistry chemical physics : PCCP 26 (8) (2024)
Tianyuan Zhang, Samragni Banerjee, Lauren N Koulias, Edward F Valeev, A Eugene DePrince Iii, Xiaosong Li
Dirac-Coulomb-Breit Molecular Mean-Field Exact-Two-Component Relativistic Equation-of-Motion Coupled-Cluster Theory. The journal of physical chemistry. A (2024)
Samuel A Slattery, Jaden C Yon, Edward F Valeev
Revisiting Artifacts of Kohn-Sham Density Functionals for Biosimulation. Journal of chemical theory and computation (2024)
Samuel A Slattery, Kshitijkumar A Surjuse, Charles C Peterson, Deborah A Penchoff, Edward F Valeev
Economical quasi-Newton unitary optimization of electronic orbitals. Physical chemistry chemical physics : PCCP 26 (8) (2024)
Samuel A Slattery, Jaden C Yon, Edward F Valeev
Revisiting Artifacts of Kohn-Sham Density Functionals for Biosimulation. Journal of chemical theory and computation 20 (15) (2024)
Tianyuan Zhang, Samragni Banerjee, Lauren N Koulias, Edward F Valeev, A Eugene DePrince Iii, Xiaosong Li
Dirac-Coulomb-Breit Molecular Mean-Field Exact-Two-Component Relativistic Equation-of-Motion Coupled-Cluster Theory. The journal of physical chemistry. A 128 (17) (2024)
Samuel A Slattery, Kshitijkumar A Surjuse, Charles C Peterson, Deborah A Penchoff, Edward F Valeev
Economical quasi-Newton unitary optimization of electronic orbitals. Physical chemistry chemical physics : PCCP (2024)
Samuel A Slattery, Jaden C Yon, Edward F Valeev
Revisiting Artifacts of Kohn-Sham Density Functionals for Biosimulation. Journal of chemical theory and computation 20 (15) (2024)
Andrey Asadchev, Edward F Valeev
High-Performance Evaluation of High Angular Momentum 4-Center Gaussian Integrals on Modern Accelerated Processors. The journal of physical chemistry. A (2023)
Ryan M Richard, Kristopher Keipert, Jonathan M Waldrop, Murat Keçeli, David B Williams-Young, Raymond Bair, Jeffery Boschen, Zachery Crandall, Kevin Gasperich, Quazi Ishtiaque Mahmud, Ajay Panyala, Edward F Valeev, Hubertus J J van Dam, Wibe A de Jong, Theresa L Windus
PluginPlay: Enabling exascale scientific software one module at a time. The Journal of chemical physics 158 (18) (2023)
Yuqi Wang, Yang Guo, Frank Neese, Edward F Valeev, Wei Li, Shu-Hua Li
Cluster-in-Molecule Approach with Explicitly Correlated Methods for Large Molecules. Journal of chemical theory and computation (2023)
Conner Masteran, Ashutosh Kumar, Nakul Teke, Bimal Gaudel, Takeshi Yanai, Edward F Valeev
Comment on "Canonical transcorrelated theory with projected Slater-type geminals" [J. Chem. Phys. 136, 084107 (2012)]. The Journal of chemical physics 158 (5) (2023)
David B Williams-Young, Andrey Asadchev, Doru Thom Popovici, David Clark, Jonathan M Waldrop, Theresa L Windus, Edward F Valeev, Wibe A de Jong
Distributed memory, GPU accelerated Fock construction for hybrid, Gaussian basis density functional theory. The Journal of chemical physics 158 (23) (2023)
Andrey Asadchev, Edward F Valeev
Memory-Efficient Recursive Evaluation of 3-Center Gaussian Integrals. Journal of chemical theory and computation (2023)
Rosa Di Felice, Maricris L Mayes, Ryan M Richard, David B Williams-Young, Garnet Kin-Lic Chan, Wibe A de Jong, Niranjan Govind, Martin Head-Gordon, Matthew R Hermes, Karol Kowalski, Xiaosong Li, Hans Lischka, Karl T Mueller, Erdal Mutlu, Anders M N Niklasson, Mark R Pederson, Bo Peng, Ron Shepard, Edward F Valeev, Mark van Schilfgaarde, Bess Vlaisavljevich, Theresa L Windus, Sotiris S Xantheas, Xing Zhang, Paul M Zimmerman
A Perspective on Sustainable Computational Chemistry Software Development and Integration. Journal of chemical theory and computation (2023)
Yang Guo, Fabijan Pavošević, Kantharuban Sivalingam, Ute Becker, Edward F Valeev, Frank Neese
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. The Journal of chemical physics 158 (12) (2023)
Edward F Valeev, Robert J Harrison, Adam A Holmes, Charles C Peterson, Deborah A Penchoff
Direct Determination of Optimal Real-Space Orbitals for Correlated Electronic Structure of Molecules. Journal of chemical theory and computation (2023)
Ashutosh Kumar, Ayush Asthana, Conner Masteran, Edward F Valeev, Yu Zhang, Lukasz Cincio, Sergei Tretiak, Pavel A Dub
Quantum Simulation of Molecular Electronic States with a Transcorrelated Hamiltonian: Higher Accuracy with Fewer Qubits. Journal of chemical theory and computation 18 (9) (2022)
Karl Pierce, Edward F Valeev
Efficient Construction of Canonical Polyadic Approximations of Tensor Networks. Journal of chemical theory and computation (2022)
Edward F Valeev, Toru Shiozaki
Comment on "A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions" [J. Chem. Phys. 142, 154106 (2015)]. The Journal of chemical physics 153 (9) (2021)
Marjory C Clement, Xiao Wang, Edward F Valeev
Robust Pipek-Mezey Orbital Localization in Periodic Solids. Journal of chemical theory and computation (2021)
Tianyuan Zhang, Xiaolin Liu, Edward F Valeev, Xiaosong Li
Toward the Minimal Floating Operation Count Cholesky Decomposition of Electron Repulsion Integrals. The journal of physical chemistry. A 125 (19) (2021)
Karl Pierce, Varun Rishi, Edward F Valeev
Robust Approximation of Tensor Networks: Application to Grid-Free Tensor Factorization of the Coulomb Interaction. Journal of chemical theory and computation 17 (4) (2021)
Shichao Sun, Torin F Stetina, Tianyuan Zhang, Hang Hu, Edward F Valeev, Qiming Sun, Xiaosong Li
Efficient Four-Component Dirac-Coulomb-Gaunt Hartree-Fock in the Pauli Spinor Representation. Journal of chemical theory and computation 17 (6) (2021)
Karol Kowalski, Raymond Bair, Nicholas P Bauman, Jeffery S Boschen, Eric J Bylaska, Jeff Daily, Wibe A de Jong, Thom H Dunning, Niranjan Govind, Robert J Harrison, Murat Keçeli, Kristopher Keipert, Sriram Krishnamoorthy, Suraj Kumar, Erdal Mutlu, Bruce Palmer, Ajay Panyala, Bo Peng, Ryan M Richard, T P Straatsma, Peter V Sushko, Edward F Valeev, Marat Valiev, Hubertus J J van Dam, Jonathan M Waldrop, David B Williams-Young, Chao Yang, Marcin Zalewski, Theresa L Windus
From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape. Chemical reviews 121 (8) (2021)
Justus A Calvin, Chong Peng, Varun Rishi, Ashutosh Kumar, Edward F Valeev
Many-Body Quantum Chemistry on Massively Parallel Computers. Chemical reviews 121 (3) (2020)
Chun-Xiang Wang, Yong Li, Zhi-Feng Li, Zhi-Jun Liu, Edward F Valeev, Lyudmila V Moskaleva
Combined Relativistic Ab Initio Multireference and Experimental Study of the Electronic Structure of Terbium Luminescent Compound. The journal of physical chemistry. A 124 (1) (2019)
Chong Peng, Marjory C Clement, Edward F Valeev
State-Averaged Pair Natural Orbitals for Excited States: A Route toward Efficient Equation of Motion Coupled-Cluster. Journal of chemical theory and computation 14 (11) (2018)
Masaaki Saitow, Ute Becker, Christoph Riplinger, Edward F Valeev, Frank Neese
A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory. The Journal of chemical physics 146 (16) (2018)
Yang Guo, Kantharuban Sivalingam, Edward F Valeev, Frank Neese
Explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12). The Journal of chemical physics 147 (6) (2018)
Fabijan Pavošević, Chong Peng, Peter Pinski, Christoph Riplinger, Frank Neese, Edward F Valeev
SparseMaps-A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals. The Journal of chemical physics 146 (17) (2018)
Fabijan Pavošević, Chong Peng, Joseph Vincent Ortiz, Edward F Valeev
Communication: Explicitly correlated formalism for second-order single-particle Green's function. The Journal of chemical physics 147 (12) (2018)
Marjory C Clement, Jinmei Zhang, Cannada A Lewis, Chao Yang, Edward F Valeev
Optimized Pair Natural Orbitals for the Coupled Cluster Methods. Journal of chemical theory and computation 14 (9) (2018)
Robert M Parrish, Lori A Burns, Daniel G A Smith, Andrew C Simmonett, A Eugene DePrince, Edward G Hohenstein, Uğur Bozkaya, Alexander Yu Sokolov, Roberto Di Remigio, Ryan M Richard, Jérôme F Gonthier, Andrew M James, Harley R McAlexander, Ashutosh Kumar, Masaaki Saitow, Xiao Wang, Benjamin P Pritchard, Prakash Verma, Henry F Schaefer, Konrad Patkowski, Rollin A King, Edward F Valeev, Francesco A Evangelista, Justin M Turney, T Daniel Crawford, C David Sherrill
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability. Journal of chemical theory and computation 13 (7) (2017)
Chong Peng, Justus A Calvin, Fabijan Pavošević, Jinmei Zhang, Edward F Valeev
Massively Parallel Implementation of Explicitly Correlated Coupled-Cluster Singles and Doubles Using TiledArray Framework. The journal of physical chemistry. A 120 (51) (2016)

Edward F Valeev.css-eqlu8i{font-size:small;padding-left:4px;} (Edward Valeev)

Publication Activity (10 Years)

Top Topics

Top Venues

Edward F Valeev (Edward Valeev)