Articles by Edward F. Valeev | Synthical

Synthical

Your space

Profile

Activity

Favorites

Folders

Feeds

Contacts

About

Articles by Edward F. Valeev | Synthical

Claim page

Edward F. Valeev

Follow

Activity

Upvotes

Folders

Articles

32

Efficient vectorized evaluation of Gaussian AO integrals on modern central processing units

14 June 2025 by Andrey Asadchev and Edward Valeev

Chemical Physics, Mathematical Software

Relativistic Core-Valence-Separated Molecular Mean-Field Exact-Two-Component Equation-of-Motion Coupled Cluster Theory: Applications to L-edge X-ray Absorption Spectroscopy

13 June 2025 by Samragni Banerjee and others

Chemical Physics

Slimmer Geminals For Accurate F12 Electronic Structure Models

12 June 2025 by Samuel Powell and Edward Valeev

Chemical Physics

Orbital Anatomy of Self-Interaction in Kohn-Sham Density Functional Theory

12 July 2024 by Samuel Slattery and Edward Valeev

Chemical Physics

"Best" iterative coupled-cluster triples model: More evidence for 3CC

11 July 2024 by Nakul Teke and others

Chemical Physics

Revisiting Artifacts of Kohn-Sham Density Functionals for Biosimulation

11 July 2024 by Samuel Slattery and others

Chemical Physics, Atomic and Molecular Clusters

Relativistic coupled cluster with completely renormalized and perturbative triples corrections

19 June 2024 by Stephen Yuwono and others

Chemical Physics

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

30 May 2024 by Andrey Asadchev and Edward Valeev at

Computational Physics, Materials Science

CoNST: Code Generator for Sparse Tensor Networks

9 January 2024 by Saurabh Raje and others at

Programming Languages, Distributed, Parallel, and Cluster Computing

Economical Quasi-Newton Self Consistent Field Solver

19 December 2023 by Samuel Slattery and others at

Chemical Physics, Computational Physics

High-performance evaluation of high angular momentum 4-center Gaussian integrals on modern accelerated processors

19 December 2023 by Andrey Asadchev and Edward Valeev

Computational Physics, Computational Engineering, Finance, and Science

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

13 September 2023 by Edward Valeev and others

Chemical Physics, Quantum Physics

Distributed Memory, GPU Accelerated Fock Construction for Hybrid, Gaussian Basis Density Functional Theory

24 March 2023 by David Williams-Young and others

Computational Physics, Chemical Physics

Memory-Efficient Recursive Evaluation of 3-Center Gaussian Integrals

17 January 2023 by Andrey Asadchev and Edward Valeev

Computational Physics, Mathematical Software

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

28 December 2022 by Conner Masteran and others

Chemical Physics

Efficient construction of canonical polyadic approximations of tensor networks

10 November 2022 by Karl Pierce and Edward Valeev

Chemical Physics, Numerical Analysis

Is there evidence for exponential quantum advantage in quantum chemistry?

5 August 2022 by Seunghoon Lee and others

Chemical Physics, Quantum Physics

Accurate quantum simulation of molecular ground and excited states with a transcorrelated Hamiltonian

24 January 2022 by Ashutosh Kumar and others

Chemical Physics

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

30 December 2021 by Mario Motta and others

Quantum Physics, Chemical Physics

Robust Pipek-Mezey Orbital Localization in Periodic Solids

16 July 2021 by Marjory Clement and others

Chemical Physics, Computational Physics

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

15 April 2021 by Shichao Sun and others

Chemical Physics, Computational Physics

Robust approximation of tensor networks: application to grid-free tensor factorization of the Coulomb interaction

19 February 2021 by Karl Pierce and others

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)]

7 August 2020 by Edward Valeev and Toru Shiozaki

Chemical Physics

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

7 August 2020 by Ashutosh Kumar and others

Chemical Physics

Fundamentals of Molecular Integrals Evaluation

11 July 2020 by Justin Fermann and Edward Valeev

Quantum Physics, Chemical Physics

Efficient Evaluation of Exact Exchange for Periodic Systems via Concentric Atomic Density Fitting

6 June 2020 by Xiao Wang and others

Chemical Physics, Computational Physics

The Chronus Quantum (ChronusQ) Software Package

19 June 2019 by David Williams-Young and others

Chemical Physics, Computational Physics

Optimized pair natural orbitals for the coupled cluster methods

24 March 2018 by Marjory Clement and others

Chemical Physics

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

19 February 2018 by Chong Peng and others

Chemical Physics

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

22 August 2017 by Fabijan Pavošević and others

Chemical Physics

Load more

Topics

Chemical Physics Computational Physics Quantum Physics Distributed, Parallel, and Cluster Computing Numerical Analysis Computational Engineering, Finance, and Science Mathematical Software Mathematical Physics Atomic and Molecular Clusters Materials Science Programming Languages Performance