Eduard Valeyev

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Virginia Tech

United States

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Eduard Valeyev is a Professor at Virginia Tech in the United States. His research areas focus on electronic structure models, density functionals, and computational chemistry. He has recently published articles on topics including coupled-cluster theory, tensor networks, and biosimulations.

Recent Grants

Grant: Close

Collaborative Research: SI2-SSI:Task-based Environment for Scientific Simulation at Extreme Scale (TESSE)

Open Date: 2015-05-15

Close Date: 2018-04-30

Grant: Close

Accurate Many-Body Electronic-Structure Methods for Extended Molecular Assemblies

Open Date: 2014-08-01

Close Date: 2017-07-31

Grant: Close

Collaborative Research: SI2-SSI: Developments in High Performance Electronic Structure Theory

Open Date: 2010-10-01

Close Date: 2015-09-30

Grant: Close

CAREER: Scalable explicitly correlated methods for molecular structure

Open Date: 2009-07-01

Close Date: 2014-06-30

Grant: Close

Acquisition of High-Impact Computational Resources for Cyber-Enabled Research and Education

Open Date: 2008-08-15

Close Date: 2012-01-31

Articles (23)

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Collaborators (7)

Deborah Penchoff

Research Assistant Professor

University of Tennessee

UNITED STATES

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Xing Zhang

California Institute of Technology

UNITED STATES

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Kantharuban Sivalingam

Max-Planck-Institut für Kohlenforschung

GERMANY

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Theresa Windus

Iowa State University

UNITED STATES

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Maricris Mayes

University of Massachusetts Dartmouth

UNITED STATES

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Xiao Wang

Assistant Professor

University of California, Santa Cruz

UNITED STATES

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Raymond Bair

Chief Computational Scientist for Applications

Argonne National Laboratory

UNITED STATES

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Eduard Valeyev

Research Interests

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About

Recent Grants

Articles (23)

Slimmer Geminals For Accurate F12 Electronic Structure Models

Chemist: A Domain-Specific Language by Chemists for Chemists

CoNST: Code Generator for Sparse Tensor Networks

Revisiting Artifacts of Kohn–Sham Density Functionals for Biosimulation

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

Dirac–Coulomb–Breit Molecular Mean-Field Exact-Two-Component Relativistic Equation-of-Motion Coupled-Cluster Theory

Economical quasi-Newton unitary optimization of electronic orbitals

“Best” Iterative Coupled-Cluster Triples Model? More Evidence for 3CC

Roadmap on methods and software for electronic structure based simulations in chemistry and materials

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

Memory-Efficient Recursive Evaluation of 3-Center Gaussian Integrals

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

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

Efficient Construction of Canonical Polyadic Approximations of Tensor Networks

A Perspective on Sustainable Computational Chemistry Software Development and Integration

High-Performance Evaluation of High Angular Momentum 4-Center Gaussian Integrals on Modern Accelerated Processors

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

Direct Determination of Optimal Real-Space Orbitals for Correlated Electronic Structure of Molecules

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

Robust Pipek–Mezey Orbital Localization in Periodic Solids

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

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

From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape

Collaborators (7)

Deborah Penchoff

Xing Zhang

Kantharuban Sivalingam

Theresa Windus

Maricris Mayes

Xiao Wang

Raymond Bair

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