Search Results - "TEW, David"

Wannier Function Localization Using Bloch Intrinsic Atomic Orbitals by Zhu, Andrew, Tew, David P.

“…We extend the intrinsic atomic orbital (IAO) method for the localization of molecular orbitals to calculate well-localized generalized Wannier functions in…”
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Improved CPS and CBS Extrapolation of PNO-CCSD(T) Energies: The MOBH35 and ISOL24 Data Sets by Sorathia, Kesha, Frantzov, Damyan, Tew, David P.

“…Computation of heats of reaction of large molecules is now feasible using the domain-based pair natural orbital (PNO)-coupled-cluster singles, doubles, and…”
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Principal Domains in Local Correlation Theory by Tew, David P

“…The computational efficiency of local correlation methods is strongly dependent on the size of the domain of functions used to expand local correlating…”
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Role of Valence and Semicore Electron Correlation on Spin Gaps in Fe(II)-Porphyrins by Li Manni, Giovanni, Kats, Daniel, Tew, David P, Alavi, Ali

“…The role of valence and semicore correlation in differentially stabilizing the intermediate spin state of Fe­(II)-porphyrins is analyzed. For CASSCF treatments…”
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Ab Initio Vibrational Spectroscopy of cis- and trans-Formic Acid from a Global Potential Energy Surface by Tew, David P, Mizukami, Wataru

“…A global analytic potential energy surface for the ro-vibrational dynamics of cis- and trans-formic acid is presented, constructed using LASSO-based regression…”
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Explicitly Correlated Electrons in Molecules by Hättig, Christof, Klopper, Wim, Köhn, Andreas, Tew, David P

“…An examination of the explicitly correlated electrons in molecules within the field of early quantum mechanics is presented. When researchers attempted to…”
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A Regularized Second-Order Correlation Method from Green’s Function Theory by Coveney, Christopher J. N., Tew, David P.

“…We present a scalable single-particle framework to treat electronic correlation in molecules and materials motivated by Green’s function theory. We derive a…”
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Simulating the vibrational quantum dynamics of molecules using photonics by Sparrow, Chris, Martín-López, Enrique, Maraviglia, Nicola, Neville, Alex, Harrold, Christopher, Carolan, Jacques, Joglekar, Yogesh N., Hashimoto, Toshikazu, Matsuda, Nobuyuki, O’Brien, Jeremy L., Tew, David P., Laing, Anthony

“…Advances in control techniques for vibrational quantum states in molecules present new challenges for modelling such systems, which could be amenable to…”
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Orbital-Optimized Distinguishable Cluster Theory with Explicit Correlation by Kats, Daniel, Tew, David P

“…A combination of orbital-optimized methods with explicit correlation is discussed for the example of the orbital-optimized distinguishable cluster approach. It…”
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Interplay between electronic correlation and metal-ligand delocalization in the spectroscopy of transition metal compounds: case study on a series of planar Cu$^{2+}$ complexes by Giner, Emmanuel, Tew, David P, Garniron, Yann, Alavi, Ali

“…We present a comprehensive theoretical study of the physical phenomena that determine the relative energies of the three of the lowest electronic states of…”
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A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP) by Yanai, Takeshi, Tew, David P, Handy, Nicholas C

“…A new hybrid exchange–correlation functional named CAM-B3LYP is proposed. It combines the hybrid qualities of B3LYP and the long-range correction presented by…”
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Relaxing Constrained Amplitudes: Improved F12 Treatments of Orbital Optimization and Core–Valence Correlation Energies by Tew, David P, Kats, Daniel

“…We present a Lagrangian correction for the energy change upon releasing constraints imposed on coupled cluster amplitudes. We demonstrate that our correction…”
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Witnessing eigenstates for quantum simulation of Hamiltonian spectra by Santagati, Raffaele, Wang, Jianwei, Gentile, Antonio A, Paesani, Stefano, Wiebe, Nathan, McClean, Jarrod R, Morley-Short, Sam, Shadbolt, Peter J, Bonneau, Damien, Silverstone, Joshua W, Tew, David P, Zhou, Xiaoqi, O'Brien, Jeremy L, Thompson, Mark G

“…The efficient calculation of Hamiltonian spectra, a problem often intractable on classical machines, can find application in many fields, from physics to…”
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TURBOMOLE: Today and Tomorrow by Franzke, Yannick J., Holzer, Christof, Andersen, Josefine H., Begušić, Tomislav, Bruder, Florian, Coriani, Sonia, Della Sala, Fabio, Fabiano, Eduardo, Fedotov, Daniil A., Fürst, Susanne, Gillhuber, Sebastian, Grotjahn, Robin, Kaupp, Martin, Kehry, Max, Krstić, Marjan, Mack, Fabian, Majumdar, Sourav, Nguyen, Brian D., Parker, Shane M., Pauly, Fabian, Pausch, Ansgar, Perlt, Eva, Phun, Gabriel S., Rajabi, Ahmadreza, Rappoport, Dmitrij, Samal, Bibek, Schrader, Tim, Sharma, Manas, Tapavicza, Enrico, Treß, Robert S., Voora, Vamsee, Wodyński, Artur, Yu, Jason M., Zerulla, Benedikt, Furche, Filipp, Hättig, Christof, Sierka, Marek, Tew, David P., Weigend, Florian

“…TURBOMOLE is a highly optimized software suite for large-scale quantum-chemical and materials science simulations of molecules, clusters, extended systems, and…”
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Interplay between Electronic Correlation and Metal–Ligand Delocalization in the Spectroscopy of Transition Metal Compounds: Case Study on a Series of Planar Cu2+ Complexes by Giner, Emmanuel, Tew, David P, Garniron, Yann, Alavi, Ali

“…We present a comprehensive theoretical study of the physical phenomena that determine the relative energies of three of the lowest electronic states of each of…”
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Quintuple-zeta quality coupled-cluster correlation energies with triple-zeta basis sets by Tew, David P, Klopper, Wim, Neiss, Christian, Hättig, Christof

“…The explicitly-correlated coupled-cluster method CCSD(T)(R12) is extended to include F12 geminal basis functions that decay exponentially with the…”
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A second-order multi-reference perturbation method for molecular vibrations by Mizukami, Wataru, Tew, David P

“…We present a general multi-reference framework for treating strong correlation in vibrational structure theory, which we denote the vibrational active space…”
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First UHF Implementation of the Incremental Scheme for Open-Shell Systems by Anacker, Tony, Tew, David P, Friedrich, Joachim

“…The incremental scheme makes it possible to compute CCSD­(T) correlation energies to high accuracy for large systems. We present the first extension of this…”
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The Dynamics of the Reaction of FeO + and H 2 : A Model for Inorganic Oxidation by Essafi, Stéphanie, Tew, David P, Harvey, Jeremy N

“…Extensive density functional theory (DFT) calculations using the B3LYP functional were used to explore the sextet and quartet energy potential energy surfaces…”
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The Dynamics of the Reaction of FeO+ and H2: A Model for Inorganic Oxidation by Essafi, Stéphanie, Tew, David P., Harvey, Jeremy N.

“…Extensive density functional theory (DFT) calculations using the B3LYP functional were used to explore the sextet and quartet energy potential energy surfaces…”
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