Search Results - "Valeev, Edward F."

Revisiting the Atomic Natural Orbital Approach for Basis Sets: Robust Systematic Basis Sets for Explicitly Correlated and Conventional Correlated ab initio Methods? by Neese, Frank, Valeev, Edward F

“…The performance of several families of basis sets for correlated wave function calculations on molecules is studied. The widely used correlation-consistent…”
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Explicitly Correlated R12/F12 Methods for Electronic Structure by Kong, Liguo, Bischoff, Florian A, Valeev, Edward F

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Evaluating the evidence for exponential quantum advantage in ground-state quantum chemistry by Lee, Seunghoon, Lee, Joonho, Zhai, Huanchen, Tong, Yu, Dalzell, Alexander M., Kumar, Ashutosh, Helms, Phillip, Gray, Johnnie, Cui, Zhi-Hao, Liu, Wenyuan, Kastoryano, Michael, Babbush, Ryan, Preskill, John, Reichman, David R., Campbell, Earl T., Valeev, Edward F., Lin, Lin, Chan, Garnet Kin-Lic

“…Due to intense interest in the potential applications of quantum computing, it is critical to understand the basis for potential exponential quantum advantage…”
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Massively Parallel Implementation of Explicitly Correlated Coupled-Cluster Singles and Doubles Using TiledArray Framework by Peng, Chong, Calvin, Justus A, Pavošević, Fabijan, Zhang, Jinmei, Valeev, Edward F

“…A new distributed-memory massively parallel implementation of standard and explicitly correlated (F12) coupled-cluster singles and doubles (CCSD) with…”
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Effect of Electronic Polarization on Charge-Transport Parameters in Molecular Organic Semiconductors by Valeev, Edward F, Coropceanu, Veaceslav, da Silva Filho, Demetrio A, Salman, Seyhan, Brédas, Jean-Luc

“…Theoretical investigations of charge transport in organic materials are generally based on the “energy splitting in dimer” method and routinely assume that the…”
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Psi4: an open-source ab initio electronic structure program by Turney, Justin M., Simmonett, Andrew C., Parrish, Robert M., Hohenstein, Edward G., Evangelista, Francesco A., Fermann, Justin T., Mintz, Benjamin J., Burns, Lori A., Wilke, Jeremiah J., Abrams, Micah L., Russ, Nicholas J., Leininger, Matthew L., Janssen, Curtis L., Seidl, Edward T., Allen, Wesley D., Schaefer, Henry F., King, Rollin A., Valeev, Edward F., Sherrill, C. David, Crawford, T. Daniel

“…The Psi4 program is a new approach to modern quantum chemistry, encompassing Hartree–Fock and density‐functional theory to configuration interaction and…”
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Variational formulation of perturbative explicitly-correlated coupled-cluster methods by Torheyden, Martin, Valeev, Edward F

“…We present a variational formulation of the recently-proposed CCSD(2)(R12) method [Valeev, Phys. Chem. Chem. Phys., 2008, 10, 106]. The centerpiece of this…”
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Adaptive Steered Molecular Dynamics of the Long-Distance Unfolding of Neuropeptide Y by Ozer, Gungor, Valeev, Edward F, Quirk, Stephen, Hernandez, Rigoberto

“…Neuropeptide Y (NPY) has been found to adopt two stable conformations in vivo: (1) a monomeric form called the PP-fold in which a polyproline tail is folded…”
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(1,2-Diaminoethane-1,2-diyl)bis(N‑methylpyridinium) Salts as a Prospective Platform for Designing Recyclable Prolinamide-Based Organocatalysts by Lisnyak, Vladislav G, Kucherenko, Alexander S, Valeev, Edward F, Zlotin, Sergei G

“…A new efficient and highly recyclable organocatalyst has been developed for asymmetric cross-aldol reactions under neat conditions in ketone–ketone,…”
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Evaluations of molecular modeling and machine learning for predictive capabilities in binding of lanthanum and actinium with carboxylic acids by Penchoff, Deborah A., Peterson, Charles C., Wrancher, Eleigha M., Bosilca, George, Harrison, Robert J., Valeev, Edward F., Benny, Paul D.

“…Optimization of separations for selective binding of rare earth elements and actinides is critical to guarantee a supply of materials essential to needs…”
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Equations of explicitly-correlated coupled-cluster methods by Shiozaki, Toru, Kamiya, Muneaki, Hirata, So, Valeev, Edward F

“…The tensor contraction expressions defining a variety of high-rank coupled-cluster energies and wave functions that include the interelectronic distances…”
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Developing a Computational Chemistry Framework for the Exascale Era by Richard, Ryan M., Bertoni, Colleen, Boschen, Jeffery S., Keipert, Kristopher, Pritchard, Benjamin, Valeev, Edward F., Harrison, Robert J., de Jong, Wibe A., Windus, Theresa L.

“…Within computational chemistry, the NWChem package has arguably been the de facto standard for running high-accuracy numerical simulations on the most powerful…”
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High-Performance Evaluation of High Angular Momentum 4‑Center Gaussian Integrals on Modern Accelerated Processors by Asadchev, Andrey, Valeev, Edward F.

“…We present a high-performance evaluation method for 4-center 2-particle integrals over Gaussian atomic orbitals with high angular momenta (l ≥ 4) and arbitrary…”
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Memory-Efficient Recursive Evaluation of 3‑Center Gaussian Integrals by Asadchev, Andrey, Valeev, Edward F.

“…To improve the efficiency of Gaussian integral evaluation on modern accelerated architectures, FLOP-efficient Obara-Saika-based recursive evaluation schemes…”
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Efficient Construction of Canonical Polyadic Approximations of Tensor Networks by Pierce, Karl, Valeev, Edward F.

“…We consider the problem of constructing a canonical polyadic (CP) decomposition for a tensor network, rather than a single tensor. We illustrate how it is…”
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Robust Approximation of Tensor Networks: Application to Grid-Free Tensor Factorization of the Coulomb Interaction by Pierce, Karl, Rishi, Varun, Valeev, Edward F

“…Approximation of a tensor network by approximating (e.g., factorizing) one or more of its constituent tensors can be improved by canceling the leading-order…”
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“Best” Iterative Coupled-Cluster Triples Model? More Evidence for 3CC by Teke, Nakul K., Melekamburath, Ajay, Gaudel, Bimal, Valeev, Edward F.

“…To follow up on the unexpectedly good performance of several coupled-cluster models with approximate inclusion of 3-body clusters [ Rishi, V. ; Valeev, E. F…”
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Quantum Simulation of Molecular Electronic States with a Transcorrelated Hamiltonian: Higher Accuracy with Fewer Qubits by Kumar, Ashutosh, Asthana, Ayush, Masteran, Conner, Valeev, Edward F., Zhang, Yu, Cincio, Lukasz, Tretiak, Sergei, Dub, Pavel A.

“…Simulation of electronic structure is one of the most promising applications on noisy intermediate-scale quantum (NISQ) era devices. However, NISQ devices…”
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Prediction of Reaction Barriers and Thermochemical Properties with Explicitly Correlated Coupled-Cluster Methods: A Basis Set Assessment by Zhang, Jinmei, Valeev, Edward F

“…We assessed the performance of our perturbative explicitly correlated coupled-cluster method, CCSD(T) F12 , for accurate prediction of chemical reactivity. The…”
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Coupled‐cluster singles, doubles and perturbative triples with density fitting approximation for massively parallel heterogeneous platforms by Peng, Chong, Calvin, Justus A., Valeev, Edward F.

“…A high‐performance implementation of the coupled‐cluster singles, doubles, and perturbative triples [CCSD(T)] is developed in the Massively Parallel Quantum…”
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