Search Results - "Adamson, Ross D."

Advances in methods and algorithms in a modern quantum chemistry program package by Shao, Yihan, Molnar, Laszlo Fusti, Jung, Yousung, Kussmann, Jörg, Ochsenfeld, Christian, Brown, Shawn T, Gilbert, Andrew T B, Slipchenko, Lyudmila V, Levchenko, Sergey V, O'Neill, Darragh P, DiStasio, Jr, Robert A, Lochan, Rohini C, Wang, Tao, Beran, Gregory J O, Besley, Nicholas A, Herbert, John M, Lin, Ching Yeh, Van Voorhis, Troy, Chien, Siu Hung, Sodt, Alex, Steele, Ryan P, Rassolov, Vitaly A, Maslen, Paul E, Korambath, Prakashan P, Adamson, Ross D, Austin, Brian, Baker, Jon, Byrd, Edward F C, Dachsel, Holger, Doerksen, Robert J, Dreuw, Andreas, Dunietz, Barry D, Dutoi, Anthony D, Furlani, Thomas R, Gwaltney, Steven R, Heyden, Andreas, Hirata, So, Hsu, Chao-Ping, Kedziora, Gary, Khalliulin, Rustam Z, Klunzinger, Phil, Lee, Aaron M, Lee, Michael S, Liang, Wanzhen, Lotan, Itay, Nair, Nikhil, Peters, Baron, Proynov, Emil I, Pieniazek, Piotr A, Rhee, Young Min, Ritchie, Jim, Rosta, Edina, Sherrill, C David, Simmonett, Andrew C, Subotnik, Joseph E, Woodcock, 3rd, H Lee, Zhang, Weimin, Bell, Alexis T, Chakraborty, Arup K, Chipman, Daniel M, Keil, Frerich J, Warshel, Arieh, Hehre, Warren J, Schaefer, 3rd, Henry F, Kong, Jing, Krylov, Anna I, Gill, Peter M W, Head-Gordon, Martin

“…Advances in theory and algorithms for electronic structure calculations must be incorporated into program packages to enable them to become routinely used by…”
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Empirical density functionals by Adamson, Ross D, Gill, Peter M.W, Pople, John A

“…Using a set of accurate experimental data for calibration, we have constructed an empirical exchange-correlation density functional, EDF1. When applied…”
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Q-Chem 2.0: a high-performanceab initio electronic structure program package by Kong, Jing, White, Christopher A., Krylov, Anna I., Sherrill, David, Adamson, Ross D., Furlani, Thomas R., Lee, Michael S., Lee, Aaron M., Gwaltney, Steven R., Adams, Terry R., Ochsenfeld, Christian, Gilbert, Andrew T. B., Kedziora, Gary S., Rassolov, Vitaly A., Maurice, David R., Nair, Nikhil, Shao, Yihan, Besley, Nicholas A., Maslen, Paul E., Dombroski, Jeremy P., Daschel, Holger, Zhang, Weimin, Korambath, Prakashan P., Baker, Jon, Byrd, Edward F. C., Van Voorhis, Troy, Oumi, Manabu, Hirata, So, Hsu, Chao-Ping, Ishikawa, Naoto, Florian, Jan, Warshel, Arieh, Johnson, Benny G., Gill, Peter M. W., Head-Gordon, Martin, Pople, John A.

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Q-Chem 2.0: a high-performance ab initio electronic structure program package by Kong, Jing, White, Christopher A., Krylov, Anna I., Sherrill, David, Adamson, Ross D., Furlani, Thomas R., Lee, Michael S., Lee, Aaron M., Gwaltney, Steven R., Adams, Terry R., Ochsenfeld, Christian, Gilbert, Andrew T. B., Kedziora, Gary S., Rassolov, Vitaly A., Maurice, David R., Nair, Nikhil, Shao, Yihan, Besley, Nicholas A., Maslen, Paul E., Dombroski, Jeremy P., Daschel, Holger, Zhang, Weimin, Korambath, Prakashan P., Baker, Jon, Byrd, Edward F. C., Van Voorhis, Troy, Oumi, Manabu, Hirata, So, Hsu, Chao-Ping, Ishikawa, Naoto, Florian, Jan, Warshel, Arieh, Johnson, Benny G., Gill, Peter M. W., Head-Gordon, Martin, Pople, John A.

“…Q‐Chem 2.0 is a new release of an electronic structure program package, capable of performing first principles calculations on the ground and excited states of…”
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Coulomb-attenuated exchange energy density functionals by GILL, PETER M. W., ADAMSON, ROSS D., POPLE, JOHN A.

“…Exact and local spin density approximation (LSDA) exchange energy density functionals in the Coulomb-attenuated Schrödinger equation (CASE) approximation are…”
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Density Functional Partitions by Pople, John A, Adamson, Ross D, Gill, Peter M. W

“…The performance of the local spin density approximation (LSD) of Kohn−Sham density functional theory when applied to partitioned electron densities has been…”
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A family of attenuated Coulomb operators by Gill, Peter M.W., Adamson, Ross D.

“…We discuss a family of computationally useful approximations to the Coulomb operator. These operators, which we term CAP( m), are systematic improvements to…”
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Efficient calculation of short-range Coulomb energies by Adamson, Ross D., Dombroski, Jeremy P., Gill, Peter M. W.

“…An efficient algorithm for the calculation of short‐range Coulomb energies is examined. The algorithm uses a boxing scheme and a prescreening for negligible…”
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Chemistry without Coulomb tails by Adamson, Ross D., Dombroski, Jeremy P., Gill, Peter M.W.

“…The theoretical model chemistry that results from a molecular Schrödinger equation in which the Coulomb terms are strongly attenuated is investigated for a…”
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Effects of Coulomb attenuation on chemical properties by Adamson, Ross D., Gill, Peter M.W.

“…We have implemented the recently introduced Coulomb-attenuated CAP( m) potentials in the q-chem program and have performed attenuated SCF and correlation…”
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