Edward F. Valeev

SAP-X2C: Optimally-Simple Two-Component Relativistic Hamiltonian With Size-Intensive Picture Change
20260 citationsauthor #2
Tensor Algebra Processing Primitives (TAPP): Towards a Standard for Tensor Operations
20264 citationsauthor #3
SeQuant Framework for Symbolic and Numerical Tensor Algebra. I. Core Capabilities
20250 citationsauthor #8
Relativistic core–valence-separated molecular mean-field exact-two-component equation-of-motion coupled cluster theory: Applications to L-edge x-ray absorption spectroscopy
20250 citationsauthor #5
Physics-Driven Construction of Compact Primitive Gaussian Density Fitting Basis Sets
20252 citationsauthor #2
Chemist: A Domain-Specific Language by Chemists for Chemists
20250 citationsauthor #3
Slimmer Geminals For Accurate F12 Electronic Structure Models
20254 citationsauthor #4
Why are diffuse atomic orbitals needed for accurate electronic wave functions of even neutral molecules?
20250 citationsauthor #2
Toward a Balanced Description of Ground and Excited States with Transcorrelated F12 Methods
20251 citationsauthor #3
Model Assisted Refinement of Metamorphic Relations for Scientific Software
20250 citationsauthor #4
Implementation of McMurchie–Davidson Algorithm for Gaussian AO Integrals Suited for SIMD Processors
20250 citationsauthor #2
3-center and 4-center 2-particle Gaussian AO integrals on modern accelerated processors
202415 citationsauthor #2
Relativistic Coupled Cluster with Completely Renormalized and Perturbative Triples Corrections.
20245 citationsauthor #5
Dirac-Coulomb-Breit Molecular Mean-Field Exact-Two-Component Relativistic Equation-of-Motion Coupled-Cluster Theory.
202412 citationsauthor #4
“Best” Iterative Coupled-Cluster Triples Model? More Evidence for 3CC
20247 citationsauthor #4
Orbital Anatomy of Self-Interaction in Kohn-Sham Density Functional Theory
20240 citationsauthor #2
Roadmap on methods and software for electronic structure based simulations in chemistry and materials
202411 citationsauthor #45
Revisiting Artifacts of Kohn–Sham Density Functionals for Biosimulation
20246 citationsauthor #3
CoNST: Code Generator for Sparse Tensor Networks
20247 citationsauthor #4
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.
20237 citationsauthor #5
A Perspective on Sustainable Computational Chemistry Software Development and Integration
202335 citationsauthor #19
Distributed memory, GPU accelerated Fock construction for hybrid, Gaussian basis density functional theory.
202321 citationsauthor #7
PluginPlay: Enabling exascale scientific software one module at a time.
20236 citationsauthor #12
Cluster-in-Molecule Approach with Explicitly Correlated Methods for Large Molecules.
202310 citationsauthor #4
High-performance evaluation of high angular momentum 4-center Gaussian integrals on modern accelerated processors
202325 citationsauthor #2
Economical quasi-Newton unitary optimization of electronic orbitals.
20236 citationsauthor #5
Evaluating the evidence for exponential quantum advantage in ground-state quantum chemistry
2022249 citationsauthor #16
Composition of Algorithmic Building Blocks in Template Task Graphs
20221 citationsauthor #3
Memory-Efficient Recursive Evaluation of 3-Center Gaussian Integrals
202212 citationsauthor #2
Quantum Simulation of Molecular Electronic States with a Transcorrelated Hamiltonian: Higher Accuracy with Fewer Qubits.
202243 citationsauthor #4
Evaluations of molecular modeling and machine learning for predictive capabilities in binding of lanthanum and actinium with carboxylic acids
20224 citationsauthor #6
Generalized Flow-Graph Programming Using Template Task-Graphs: Initial Implementation and Assessment
20224 citationsauthor #5
Comment on "Canonical transcorrelated theory with projected Slater-type geminals" [J. Chem. Phys. 136, 084107 (2012)].
20227 citationsauthor #6
Accurate quantum simulation of molecular ground and excited states with a transcorrelated Hamiltonian
20227 citationsauthor #4
Efficient construction of canonical polyadic approximations of tensor networks
202211 citationsauthor #2
Direct Determination of Optimal Real-Space Orbitals for Correlated Electronic Structure of Molecules.
20226 citationsauthor #1
Pushing the Boundaries of Small Tasks: Scalable Low-Overhead Data-Flow Programming in TTG
20226 citationsauthor #4
Robust Pipek-Mezey Orbital Localization in Periodic Solids.
202116 citationsauthor #3
Toward the Minimal Floating Operation Count Cholesky Decomposition of Electron Repulsion Integrals.
202122 citationsauthor #3
From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape.
202170 citationsauthor #22
Efficient Four-Component Dirac-Coulomb-Gaunt Hartree-Fock in the Pauli Spinor Representation.
202134 citationsauthor #5
Future Directions of the Cyberinfrastructure for Sustained Scientific Innovation (CSSI) Program
20200 citationsauthor #6
Efficient evaluation of exact exchange for periodic systems via concentric atomic density fitting.
202016 citationsauthor #3
Fundamentals of Molecular Integrals Evaluation
20207 citationsauthor #2
Comment on "A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions" [J. Chem. Phys. 142, 154106 (2015)].
20204 citationsauthor #1
Direct determination of optimal pair-natural orbitals in a real-space representation: The second-order Moller-Plesset energy.
202015 citationsauthor #3
Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atoms.
202032 citationsauthor #3
Distributed-memory multi-GPU block-sparse tensor contraction for electronic structure
202018 citationsauthor #6
Many-Body Quantum Chemistry on Massively Parallel Computers.
202037 citationsauthor #5
Massively Parallel Quantum Chemistry: A high-performance research platform for electronic structure.
202041 citationsauthor #15
Quantum simulation of electronic structure with a transcorrelated Hamiltonian: improved accuracy with a smaller footprint on the quantum computer.
202045 citationsauthor #8
Robust Approximation of Tensor Networks: Application to Grid-Free Tensor Factorization of the Coulomb Interaction.
202023 citationsauthor #3
The Template Task Graph (TTG) - an emerging practical dataflow programming paradigm for scientific simulation at extreme scale
202018 citationsauthor #6
Quantum simulation of electronic structure with transcorrelated Hamiltonian: increasing accuracy without extra quantum resources
20204 citationsauthor #8
Lawrence Berkeley National Laboratory Recent Work Title The Chronus Quantum software package Permalink
20190 citationsauthor #11
The Chronus Quantum software package
201991 citationsauthor #14
Coupled‐cluster singles, doubles and perturbative triples with density fitting approximation for massively parallel heterogeneous platforms
201945 citationsauthor #3
Explicitly correlated renormalized second-order Green's function for accurate ionization potentials of closed-shell molecules.
201911 citationsauthor #4
Developing a Computational Chemistry Framework for the Exascale Era
201913 citationsauthor #6
Efficient Implementation of Exact Exchange for Periodic Systems within Concentric Atomic Density Fitting Approximation
20190 citationsauthor #3
A Combined Relativistic Ab Initio Multireference and Experimental Study of the Electronic Structure of Terbium Luminescent Compound.
20199 citationsauthor #5
Simple coupled-cluster singles and doubles method with perturbative inclusion of triples and explicitly correlated geminals: The model
20190 citationsauthor #1
Can the distinguishable cluster approximation be improved systematically by including connected triples?
201920 citationsauthor #2
Tensor Contraction on Distributed Hybrid Architectures using a Task-Based Runtime System
20182 citationsauthor #7
State-Averaged Pair Natural Orbitals for Excited States: A Route toward Efficient Equation of Motion Coupled-Cluster.
201837 citationsauthor #3
Optimized Pair Natural Orbitals for the Coupled Cluster Methods.
201814 citationsauthor #5
Exploration of Reduced Scaling Formulation of Equation of Motion Coupled-Cluster Singles and Doubles Based on State-Averaged Pair Natural Orbitals
20182 citationsauthor #3
A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory.
2017322 citationsauthor #4
New Frontiers in Electron Correlation (Telluride, 6/20/2017-6/24/2017)
20170 citationsauthor #19
Explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12).
201723 citationsauthor #3
SparseMaps-A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals.
2017139 citationsauthor #6
Explicitly correlated formalism for second-order single-particle Green's function
201718 citationsauthor #4
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability.
20171,068 citationsauthor #23
Sparse maps--A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory.
2016853 citationsauthor #4
Massively Parallel Implementation of Explicitly Correlated Coupled-Cluster Singles and Doubles Using TiledArray Framework.
201653 citationsauthor #5
Monte Carlo explicitly correlated second-order many-body perturbation theory.
201620 citationsauthor #4
SparseMaps--A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals.
2016114 citationsauthor #5
Spin-Free [2]R12 Basis Set Incompleteness Correction to the Local Multireference Configuration Interaction and the Local Multireference Average Coupled Pair Functional Methods.
20162 citationsauthor #2
Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context.
201615 citationsauthor #4
Anatomy of molecular properties evaluated with explicitly correlated electronic wave functions
20166 citationsauthor #3
SparseMaps--A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory.
2016154 citationsauthor #3
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.
2015296 citationsauthor #3
Task-Based Algorithm for Matrix Multiplication: A Step Towards Block-Sparse Tensor Computing
201513 citationsauthor #2
MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation
201593 citationsauthor #23
Clustered Low-Rank Tensor Format: Introduction and Application to Fast Construction of Hartree-Fock Exchange.
201524 citationsauthor #3
(1,2-Diaminoethane-1,2-diyl)bis(N-methylpyridinium) Salts as a Prospective Platform for Designing Recyclable Prolinamide-Based Organocatalysts.
201523 citationsauthor #3
Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations
201597 citationsauthor #6
Scalable task-based algorithm for multiplication of block-rank-sparse matrices
201545 citationsauthor #3
A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions.
201424 citationsauthor #3
Molecular Resonance Raman and Rayleigh Scattering Stimulated by a Short Laser Pulse
20140 citationsauthor #2
Explicit Bound States for Certain N-Body Hamiltonians
20140 citationsauthor #2
Fast construction of the exchange operator in an atom-centred basis with concentric atomic density fitting
201410 citationsauthor #3
Assessment of Perturbative Explicitly Correlated Methods for Prototypes of Multiconfiguration Electronic Structure.
201411 citationsauthor #3
Semi-exact concentric atomic density fitting: reduced cost and increased accuracy compared to standard density fitting.
201441 citationsauthor #3
Geminal-spanning orbitals make explicitly correlated reduced-scaling coupled-cluster methods robust, yet simple.
201445 citationsauthor #3
Communication: stochastic evaluation of explicitly correlated second-order many-body perturbation energy.
201422 citationsauthor #3
Multiresolution spectral–element representations of electronic wave functions
20130 citationsauthor #1
Molecular Resonance Raman and Rayleigh Scattering Stimulated by a Short Laser Pulse
20130 citationsauthor #2
Computing molecular correlation energies with guaranteed precision.
201337 citationsauthor #2
What is the most efficient way to reach the canonical MP2 basis set limit?
201334 citationsauthor #3

PROFILE

PAPERS

TIMELINE

COAUTHOR MAP

CONCEPT FOOTPRINT