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Journal Articles

Non-isoplethic measurement on the solid–liquid–vapor equilibrium of binary mixtures at cryogenic temperatures

Shaelyn M. Raposa, Sugata P. Tan, William M. Grundy, Gerrick E. Lindberg, Jennifer Hanley, Jordan K. Steckloff, Stephen C. Tegler, Anna E. Engle, Cecilia L. Thieberger

J. Chem. Phys. 157, 064201 (2022)

https://doi.org/10.1063/5.0097465

Published: August 2022

View article titled, Non-isoplethic measurement on the solid–liquid–vapor equilibrium of binary mixtures at cryogenic temperatures

Includes: Supplementary data

Journal Articles

Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states

Thais R. Scott, Meagan S. Oakley, Matthew R. Hermes, Andrew M. Sand, Roland Lindh, Donald G. Truhlar, Laura Gagliardi

J. Chem. Phys. 154, 074108 (2021)

https://doi.org/10.1063/5.0039258

Published: February 2021

View article titled, Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states

Includes: Supplementary data

Journal Articles

Recent developments in the general atomic and molecular electronic structure system

J. Chem. Phys. 152, 154102 (2020)

https://doi.org/10.1063/5.0005188

Published: April 2020

View article titled, Recent developments in the general atomic and molecular electronic structure system

Journal Articles

Gaussian and plane-wave mixed density fitting for periodic systems

Qiming Sun, Timothy C. Berkelbach, James D. McClain, Garnet Kin-Lic Chan

J. Chem. Phys. 147, 164119 (2017)

https://doi.org/10.1063/1.4998644

Published: October 2017

View article titled, Gaussian and plane-wave mixed density fitting for periodic systems

Journal Articles

Analytical gradients for tensor hyper-contracted MP2 and SOS-MP2 on graphical processing units

Chenchen Song, Todd J. Martínez

J. Chem. Phys. 147, 161723 (2017)

https://doi.org/10.1063/1.4997997

Published: August 2017

View article titled, Analytical gradients for tensor hyper-contracted MP2 and SOS-MP2 on graphical processing units

Includes: Supplementary data

Journal Articles

Communication: Almost error-free resolution-of-the-identity correlation methods by null space removal of the particle-hole interactions

Henry F. Schurkus, Arne Luenser, Christian Ochsenfeld

J. Chem. Phys. 146, 211106 (2017)

https://doi.org/10.1063/1.4985085

Published: June 2017

View article titled, Communication: Almost error-free resolution-of-the-identity correlation methods by null space removal of the particle-hole interactions

Includes: Supplementary data

Journal Articles

Efficient evaluation of three-center Coulomb integrals

Gyula Samu, Mihály Kállay

J. Chem. Phys. 146, 204101 (2017)

https://doi.org/10.1063/1.4983393

Published: May 2017

View article titled, Efficient evaluation of three-center Coulomb integrals

Includes: Supplementary data

Journal Articles

A direct-compatible formulation of the coupled perturbed complete active space self-consistent field equations on graphical processing units

James W. Snyder, Jr., B. Scott Fales, Edward G. Hohenstein, Benjamin G. Levine, Todd J. Martínez

J. Chem. Phys. 146, 174113 (2017)

https://doi.org/10.1063/1.4979844

Published: May 2017

View article titled, A direct-compatible formulation of the coupled perturbed complete active space self-consistent field equations on graphical processing units

Includes: Supplementary data

Journal Articles

Screening methods for linear-scaling short-range hybrid calculations on CPU and GPU architectures

Matthias Beuerle, Jörg Kussmann, Christian Ochsenfeld

J. Chem. Phys. 146, 144108 (2017)

https://doi.org/10.1063/1.4978476

Published: April 2017

View article titled, Screening methods for linear-scaling short-range hybrid calculations on CPU and GPU architectures

Includes: Supplementary data

Journal Articles

Atomic-batched tensor decomposed two-electron repulsion integrals

Gunnar Schmitz, Niels Kristian Madsen, Ove Christiansen

J. Chem. Phys. 146, 134112 (2017)

https://doi.org/10.1063/1.4979571

Published: April 2017

View article titled, Atomic-batched tensor decomposed two-electron repulsion integrals

Includes: Supplementary data

Journal Articles

Simulating the absorption spectra of helium clusters (N = 70, 150, 231, 300) using a charge transfer correction to superposition of fragment single excitations

Qinghui Ge, Yuezhi Mao, Alec F. White, Evgeny Epifanovsky, Kristina D. Closser, Martin Head-Gordon

J. Chem. Phys. 146, 044111 (2017)

https://doi.org/10.1063/1.4973611

Published: January 2017

View article titled, Simulating the absorption spectra of helium clusters (N = 70, 150, 231, 300) using a charge transfer correction to superposition of fragment single excitations

Journal Articles

Analytic second derivatives from auxiliary density perturbation theory

Rogelio Isaac Delgado-Venegas, Daniel Mejía-Rodríguez, Roberto Flores-Moreno, Patrizia Calaminici, Andreas M. Köster

J. Chem. Phys. 145, 224103 (2016)

https://doi.org/10.1063/1.4971292

Published: December 2016

View article titled, Analytic second derivatives from auxiliary density perturbation theory

Journal Articles

Composite electron propagator methods for calculating ionization energies

Manuel Díaz-Tinoco, O. Dolgounitcheva, V. G. Zakrzewski, J. V. Ortiz

J. Chem. Phys. 144, 224110 (2016)

https://doi.org/10.1063/1.4953666

Published: June 2016

View article titled, Composite electron propagator methods for calculating ionization energies

Includes: Supplementary data

Journal Articles

Analytic energy gradients for the coupled-cluster singles and doubles method with the density-fitting approximation

Uğur Bozkaya, C. David Sherrill

J. Chem. Phys. 144, 174103 (2016)

https://doi.org/10.1063/1.4948318

Published: May 2016

View article titled, Analytic energy gradients for the coupled-cluster singles and doubles method with the density-fitting approximation

Includes: Supplementary data

Journal Articles

A noniterative asymmetric triple excitation correction for the density-fitted coupled-cluster singles and doubles method: Preliminary applications

Uğur Bozkaya

J. Chem. Phys. 144, 144108 (2016)

https://doi.org/10.1063/1.4945706

Published: April 2016

View article titled, A noniterative asymmetric triple excitation correction for the density-fitted coupled-cluster singles and doubles method: Preliminary applications

Includes: Supplementary data

Journal Articles

Communication: A difference density picture for the self-consistent field ansatz

Robert M. Parrish, Fang Liu, Todd J. Martínez

J. Chem. Phys. 144, 131101 (2016)

https://doi.org/10.1063/1.4945277

Published: April 2016

View article titled, Communication: A difference density picture for the self-consistent field ansatz

Includes: Supplementary data

Journal Articles

A hierarchy of local coupled cluster singles and doubles response methods for ionization potentials

Gero Wälz, Denis Usvyat, Tatiana Korona, Martin Schütz

J. Chem. Phys. 144, 084117 (2016)

https://doi.org/10.1063/1.4942234

Published: February 2016

View article titled, A hierarchy of local coupled cluster singles and doubles response methods for ionization potentials

Includes: Supplementary data

Journal Articles

Efficient linear-scaling second-order Møller-Plesset perturbation theory: The divide–expand–consolidate RI-MP2 model

Pablo Baudin, Patrick Ettenhuber, Simen Reine, Kasper Kristensen, Thomas Kjærgaard

J. Chem. Phys. 144, 054102 (2016)

https://doi.org/10.1063/1.4940732

Published: February 2016

View article titled, Efficient linear-scaling second-order Møller-Plesset perturbation theory: The divide–expand–consolidate RI-MP2 model

Includes: Supplementary data

Journal Articles

The distinguishable cluster approach from a screened Coulomb formalism

Daniel Kats

J. Chem. Phys. 144, 044102 (2016)

https://doi.org/10.1063/1.4940398

Published: January 2016

View article titled, The distinguishable cluster approach from a screened Coulomb formalism

Includes: Supplementary data

Journal Articles

An atomic orbital-based formulation of analytical gradients and nonadiabatic coupling vector elements for the state-averaged complete active space self-consistent field method on graphical processing units

James W. Snyder, Jr., Edward G. Hohenstein, Nathan Luehr, Todd J. Martínez

J. Chem. Phys. 143, 154107 (2015)

https://doi.org/10.1063/1.4932613

Published: October 2015

View article titled, An atomic orbital-based formulation of analytical gradients and nonadiabatic coupling vector elements for the state-averaged complete active space self-consistent field method on graphical processing units

NARROW

Topics

Non-isoplethic measurement on the solid–liquid–vapor equilibrium of binary mixtures at cryogenic temperatures

Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states

Recent developments in the general atomic and molecular electronic structure system

Gaussian and plane-wave mixed density fitting for periodic systems

Analytical gradients for tensor hyper-contracted MP2 and SOS-MP2 on graphical processing units

Communication: Almost error-free resolution-of-the-identity correlation methods by null space removal of the particle-hole interactions

Efficient evaluation of three-center Coulomb integrals

A direct-compatible formulation of the coupled perturbed complete active space self-consistent field equations on graphical processing units

Screening methods for linear-scaling short-range hybrid calculations on CPU and GPU architectures

Atomic-batched tensor decomposed two-electron repulsion integrals

Simulating the absorption spectra of helium clusters (N = 70, 150, 231, 300) using a charge transfer correction to superposition of fragment single excitations

Analytic second derivatives from auxiliary density perturbation theory

Composite electron propagator methods for calculating ionization energies

Analytic energy gradients for the coupled-cluster singles and doubles method with the density-fitting approximation

A noniterative asymmetric triple excitation correction for the density-fitted coupled-cluster singles and doubles method: Preliminary applications

Communication: A difference density picture for the self-consistent field ansatz

A hierarchy of local coupled cluster singles and doubles response methods for ionization potentials

Efficient linear-scaling second-order Møller-Plesset perturbation theory: The divide–expand–consolidate RI-MP2 model

The distinguishable cluster approach from a screened Coulomb formalism

An atomic orbital-based formulation of analytical gradients and nonadiabatic coupling vector elements for the state-averaged complete active space self-consistent field method on graphical processing units

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