4.7 Article

Analytical derivatives of the individual state energies in ensemble density functional theory. II. Implementation on graphical processing units (GPUs)

Related references

Note: Only part of the references are listed.
Article Chemistry, Multidisciplinary

TeraChem: A graphical processing unit-acceleratedelectronic structure package forlarge-scaleab initio molecular dynamics

Stefan Seritan et al.

Summary: TeraChem, founded in 2008, aims to provide fast electronic structure calculations for large biochemical systems using GPU acceleration. It offers various quantum chemistry applications including protein optimization, chemical discovery, and large-scale dynamics simulations.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2021)

Article Chemistry, Physical

TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units

Stefan Seritan et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Article Chemistry, Physical

Nonadiabatic Photodynamics of Retinal Protonated Schiff Base in Channelrhodopsin 2

Ruibin Liang et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)

Article Chemistry, Physical

Integral partition bounds for fast and effective screening of general one-, two-, and many-electron integrals

Travis H. Thompson et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

Article Chemistry, Multidisciplinary

BAGEL: Brilliantly Advanced General Electronic-structure Library

Toru Shiozaki

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)

Article Chemistry, Physical

Reduced scaling CASPT2 using supporting subspaces and tensor hyper-contraction

Chenchen Song et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

Article Chemistry, Physical

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

Matthias Beuerle et al.

JOURNAL OF CHEMICAL PHYSICS (2017)

Article Chemistry, Physical

Hybrid CPU/GPU Integral Engine for Strong-Scaling Ab Initio Methods

Joerg Kussmann et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

Article Chemistry, Physical

Analytical Derivative Coupling for Multistate CASPT2 Theory

Jae Woo Park et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

Article Chemistry, Physical

Accelerating molecular property calculations with nonorthonormal Krylov space methods

Filipp Furche et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

Article Chemistry, Physical

Local complete active space second-order perturbation theory using pair natural orbitals (PNO-CASPT2)

Filipe Menezes et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

Article Chemistry, Physical

Balancing the Block Davidson-Liu Algorithm

Robert M. Parrish et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

Review Chemistry, Multidisciplinary

Spin-restricted ensemble-referenced Kohn-Sham method: basic principles and application to strongly correlated ground and excited states of molecules

Michael Filatov

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2015)

Article Chemistry, Physical

Efficient distance-including integral screening in linear-scaling Moller-Plesset perturbation theory

Simon A. Maurer et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

Article Chemistry, Physical

Pre-selective screening for matrix elements in linear-scaling exact exchange calculations

Joerg Kussmann et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

Article Chemistry, Physical

Analytical energy gradients for second-order multireference perturbation theory using density fitting

Werner Gyorffy et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

Article Chemistry, Physical

Generating Efficient Quantum Chemistry Codes for Novel Architectures

Alexey V. Titov et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Article Chemistry, Physical

Assessment of Density Functional Methods for Obtaining Geometries at Conical Intersections in Organic Molecules

Michael Filatov

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Review Chemistry, Multidisciplinary

Nonadiabatic Quantum Chemistry-Past, Present, and Future

David R. Yarkony

CHEMICAL REVIEWS (2012)

Article Chemistry, Physical

Tensor hypercontraction density fitting. I. Quartic scaling second- and third-order Moller-Plesset perturbation theory

Edward G. Hohenstein et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Error-Balanced Segmented Contracted Basis Sets of Double-ζ to Quadruple-ζ Valence Quality for the Lanthanides

Rebekka Gulde et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

Article Chemistry, Physical

Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model

Samer Gozem et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

Review Chemistry, Multidisciplinary

Molpro: a general-purpose quantum chemistry program package

Hans-Joachim Werner et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

Article Chemistry, Physical

Dynamic Precision for Electron Repulsion Integral Evaluation on Graphical Processing Units (GPUs)

Nathan Luehr et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Article Chemistry, Physical

Uncontracted Rys Quadrature Implementation of up to G Functions on Graphical Processing Units

Andrey Asadchev et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

Article Chemistry, Physical

A Linear-Scaling MP2 Method for Large Molecules by Rigorous Integral-Screening Criteria

Bernd Doser et al.

ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS (2010)

Article Chemistry, Physical

Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation

Ivan S. Ufimtsev et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

Article Chemistry, Physical

DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations

Johannes Kaestner et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2009)

Article Computer Science, Interdisciplinary Applications

Graphical Processing Units for Quantum Chemistry

Ivan S. Ufimtsev et al.

COMPUTING IN SCIENCE & ENGINEERING (2008)

Article Chemistry, Physical

Pseudospectral time-dependent density functional theory

Chaehyuk Ko et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

Accelerating density functional calculations with graphics processing unit

Koji Yasuda

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)

Article Chemistry, Physical

Quantum chemistry on graphical processing units.: 1.: Strategies for two-electron integral evaluation

Ivan S. Ufimtsev et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)

Article Chemistry, Multidisciplinary

Two-electron integral evaluation on the graphics processor unit

Koji Yasuda

JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)

Article Chemistry, Physical

Comparison of algorithms for conical intersection optimisation using semiempirical methods

Thomas W. Keal et al.

THEORETICAL CHEMISTRY ACCOUNTS (2007)

Review Chemistry, Physical

Isomerization through conical intersections

Benjamin G. Levine et al.

ANNUAL REVIEW OF PHYSICAL CHEMISTRY (2007)

Article Biochemical Research Methods

Automatic atom type and bond type perception in molecular mechanical calculations

Junmei Wang et al.

JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2006)

Review Chemistry, Multidisciplinary

Single-reference ab initio methods for the calculation of excited states of large molecules

A Dreuw et al.

CHEMICAL REVIEWS (2005)

Article Chemistry, Physical

Accelerated, energy-conserving Born-Oppenheimer molecular dynamics via Fock matrix extrapolation

JM Herbert et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)

Article Chemistry, Physical

Fock matrix dynamics

P Pulay et al.

CHEMICAL PHYSICS LETTERS (2004)

Article Chemistry, Multidisciplinary

Development and testing of a general amber force field

JM Wang et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)

Article Chemistry, Physical

Adiabatic time-dependent density functional methods for excited state properties

F Furche et al.

JOURNAL OF CHEMICAL PHYSICS (2002)