Edward F. Valeev
- Is there evidence for exponential quantum advantage in quantum chemistry?
2022/08/03 by Seunghoon Lee, Joonho Lee, Huanchen Zhai +15 · 1 voice · 43 citations
Physics and Astronomy · #physics.chem-ph #quant-ph
- Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations
2015/03/25 by Dmytro Bykov, Taras Petrenko, Róbert Izsák +6 · 38 citations
Biochemistry, Genetics and Molecular Biology · Chemistry · Materials Science · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Algorithm #Applied mathematics #Chemistry #Computation #Computational chemistry #Convergence (economics) #Coulomb #Density functional theory #Electron Spin Resonance Studies #Hartree #Hessian matrix #Hybrid functional #Magnetism in coordination complexes #Mathematical analysis #Mathematics #Møller–Plesset perturbation theory #Norm (philosophy) #Perturbation theory (quantum mechanics) #Physics #Quantum mechanics #Second derivative
- Scalable Task-Based Algorithm for Multiplication of Block-Rank-Sparse Matrices
2015/09/30 by Justus A. Calvin, Cannada A. Lewis, Edward F. Valeev · 2 citations
Computer Science · #cs.DC
- CoNST: Code Generator for Sparse Tensor Networks
2024/01/09 by Saurabh Raje, Raje, Saurabh, Yufan Xu +7 · 3 citations
Computer Science · Mathematics · #Computational Physics and Python Applications #Distributed #FOS: Computer and information sciences #Parallel #Parallel Computing and Optimization Techniques #Performance (cs.PF) #Programming Languages (cs.PL) #Tensor decomposition and applications #and Cluster Computing (cs.DC)
- Fast construction of the exchange operator in an atom-centered basis with concentric atomic density fitting
2014/10/17 by David S. Hollman, David S Hollman, Henry F. Schaefer +4 · 1 citation
Physics and Astronomy · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Quantum and electron transport phenomena #Quantum chaos and dynamical systems #physics.chem-ph
- Efficient Four-Component Dirac-Coulomb-Gaunt Hartree--Fock in Pauli Spinor Representation
2021/03/31 by Shichao Sun, Torin Stetina, Tianyuan Zhang +4 · 1 citation
Physics and Astronomy · #physics.chem-ph #physics.comp-ph
- Fundamentals of Molecular Integrals Evaluation
2020/07/11 by Justin T. Fermann, Edward F. Valeev, Fermann, Justin T. +1 · 2 citations
Chemistry · Physics and Astronomy · #Various Chemistry Research Topics #physics.chem-ph #quant-ph
- Relativistic coupled cluster with completely renormalized and perturbative triples corrections
2024/04/20 by Stephen H. Yuwono, Yuwono, Stephen H., Run R. Li +10 · 3 citations
Earth and Planetary Sciences · Physics and Astronomy · #Atmospheric Ozone and Climate #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Quantum Chromodynamics and Particle Interactions #Solar and Space Plasma Dynamics
- Accurate quantum simulation of molecular ground and excited states with a transcorrelated Hamiltonian
2022/01/24 by Ashutosh Kumar, Kumar, Ashutosh, Ayush Asthana +14 · 1 citation
Computer Science · Materials Science · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Machine Learning in Materials Science #Quantum Computing Algorithms and Architecture #Spectroscopy and Quantum Chemical Studies #physics.chem-ph
- SeQuant Framework for Symbolic and Numerical Tensor Algebra. I. Core Capabilities
2025/11/13 by Bimal Gaudel, Gaudel, Bimal, Robert G. Adam +13 · 1 voice · 1 citation
Computer Science · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Mathematical Software (cs.MS) #Quantum Physics (quant-ph) #Symbolic Computation (cs.SC) #cs.MS #cs.SC #physics.chem-ph #physics.comp-ph #quant-ph