Search Menu
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scholarly Publications

Title: Reduced scaling extended multi-state CASPT2 (XMS-CASPT2) using supporting subspaces and tensor hyper-contraction

Abstract

We present a reduced scaling formulation of the extended multi-state CASPT2 (XMS-CASPT2) method, which is based on our recently developed state-specific CASPT2 (SS-CASPT2) formulation using supporting subspaces and tensor hyper-contraction. By using these two techniques, the off-diagonal elements of the effective Hamiltonian can be computed with only O(N3) operations and O(N2) memory, where N is the number of basis functions. Furthermore, this limits the overall computational scaling to O(N4) operations and O(N2) memory. Thus, excited states can now be obtained at the same reduced (relative to previous algorithms) scaling we achieved for SS-CASPT2.

Authors:
ORCiD logo [1]; ORCiD logo [1]
+ Show Author Affiliations
  1. Stanford Univ., CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
Publication Date:
Research Org.:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC); National Science Foundation (NSF)
OSTI Identifier:
1647294
Grant/Contract Number:  
AC02-76SF00515; 15-65249; 14-29830l CHE-1565249; ACI-1429830
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 152; Journal Issue: 23; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Complete-active space self-consistent field; Fock operator; Excited state energies; Correlation-consistent basis sets; Graphics processing units; Proteins; Potential energy surfaces; Quantum mechanical/molecular mechanical calculations; Perturbation theory; Excitation energies

Citation Formats

Song, Chenchen, and Martínez, Todd J. Reduced scaling extended multi-state CASPT2 (XMS-CASPT2) using supporting subspaces and tensor hyper-contraction. United States: N. p., 2020. Web. doi:10.1063/5.0007417.
Copy to clipboard
Song, Chenchen, & Martínez, Todd J. Reduced scaling extended multi-state CASPT2 (XMS-CASPT2) using supporting subspaces and tensor hyper-contraction. United States. https://doi.org/10.1063/5.0007417
Copy to clipboard
Song, Chenchen, and Martínez, Todd J. Wed . "Reduced scaling extended multi-state CASPT2 (XMS-CASPT2) using supporting subspaces and tensor hyper-contraction". United States. https://doi.org/10.1063/5.0007417. https://www.osti.gov/servlets/purl/1647294.
Copy to clipboard
@article{osti_1647294,
title = {Reduced scaling extended multi-state CASPT2 (XMS-CASPT2) using supporting subspaces and tensor hyper-contraction},
author = {Song, Chenchen and Martínez, Todd J.},
abstractNote = {We present a reduced scaling formulation of the extended multi-state CASPT2 (XMS-CASPT2) method, which is based on our recently developed state-specific CASPT2 (SS-CASPT2) formulation using supporting subspaces and tensor hyper-contraction. By using these two techniques, the off-diagonal elements of the effective Hamiltonian can be computed with only O(N3) operations and O(N2) memory, where N is the number of basis functions. Furthermore, this limits the overall computational scaling to O(N4) operations and O(N2) memory. Thus, excited states can now be obtained at the same reduced (relative to previous algorithms) scaling we achieved for SS-CASPT2.},
doi = {10.1063/5.0007417},
journal = {Journal of Chemical Physics},
number = 23,
volume = 152,
place = {United States},
year = {Wed Jun 17 00:00:00 EDT 2020},
month = {Wed Jun 17 00:00:00 EDT 2020}
}
Copy to clipboard
Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1063/5.0007417
Copyright Statement
Other availability
Search WorldCat Search WorldCat to find libraries that may hold this journal
Citation Metrics:
Cited by: 12 works
Citation information provided by
Web of Science
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Works referenced in this record:

Description of ground and excited electronic states by ensemble density functional method with extended active space
journal, August 2017

  • Filatov, Michael; Martínez, Todd J.; Kim, Kwang S.
  • The Journal of Chemical Physics, Vol. 147, Issue 6
  • DOI: 10.1063/1.4996873

Reduced scaling in electronic structure calculations using Cholesky decompositions
journal, June 2003

  • Koch, Henrik; Sánchez de Merás, Alfredo; Pedersen, Thomas Bondo
  • The Journal of Chemical Physics, Vol. 118, Issue 21
  • DOI: 10.1063/1.1578621

Analytic first derivatives of floating occupation molecular orbital-complete active space configuration interaction on graphical processing units
journal, July 2015

  • Hohenstein, Edward G.; Bouduban, Marine E. F.; Song, Chenchen
  • The Journal of Chemical Physics, Vol. 143, Issue 1
  • DOI: 10.1063/1.4923259

Multiconfigurational perturbation theory with level shift — the Cr2 potential revisited
journal, October 1995

A simple method for the evaluation of the second-order-perturbation energy from external double-excitations with a CASSCF reference wavefunction
journal, April 1982

Tensor Hypercontraction Second-Order Møller–Plesset Perturbation Theory: Grid Optimization and Reaction Energies
journal, June 2015

  • Kokkila Schumacher, Sara I. L.; Hohenstein, Edward G.; Parrish, Robert M.
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 7
  • DOI: 10.1021/acs.jctc.5b00272

Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation
journal, January 2008

  • Ufimtsev, Ivan S.; Martínez, Todd J.
  • Journal of Chemical Theory and Computation, Vol. 4, Issue 2
  • DOI: 10.1021/ct700268q

Direct configuration interaction with a reference state composed of many reference configurations
journal, November 1980

  • Siegbahn, Per E. M.
  • International Journal of Quantum Chemistry, Vol. 18, Issue 5
  • DOI: 10.1002/qua.560180510

Role of Conical Intersections in Molecular Spectroscopy and Photoinduced Chemical Dynamics
journal, May 2012

Automated Discovery and Refinement of Reactive Molecular Dynamics Pathways
journal, January 2016

  • Wang, Lee-Ping; McGibbon, Robert T.; Pande, Vijay S.
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 2
  • DOI: 10.1021/acs.jctc.5b00830

Large-Scale Electron Correlation Calculations: Rank-Reduced Full Configuration Interaction
journal, June 2018

  • Fales, B. Scott; Seritan, Stefan; Settje, Nick F.
  • Journal of Chemical Theory and Computation, Vol. 14, Issue 8
  • DOI: 10.1021/acs.jctc.8b00382

Surface Hopping Dynamics with Correlated Single-Reference Methods: 9H-Adenine as a Case Study
journal, March 2014

  • Plasser, Felix; Crespo-Otero, Rachel; Pederzoli, Marek
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 4
  • DOI: 10.1021/ct4011079

Quasi-degenerate perturbation theory withgeneral multiconfiguration self-consistent field reference functions
journal, June 2002

  • Nakano, Haruyuki; Uchiyama, Ryuma; Hirao, Kimihiko
  • Journal of Computational Chemistry, Vol. 23, Issue 12
  • DOI: 10.1002/jcc.10050

Multiconfigurational second-order perturbative methods: Overview and comparison of basic properties
journal, January 1995

  • Malrieu, Jean-Paul; Heully, Jean-Louis; Zaitsevskii, Andr�i
  • Theoretica Chimica Acta, Vol. 90, Issue 2-3
  • DOI: 10.1007/bf01113846

A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2)
journal, September 2004

Computation of conical intersections by using perturbation techniques
journal, March 2005

  • Serrano-Andrés, Luis; Merchán, Manuela; Lindh, Roland
  • The Journal of Chemical Physics, Vol. 122, Issue 10
  • DOI: 10.1063/1.1866096

Laplace transform techniques in Mo/ller–Plesset perturbation theory
journal, January 1992

  • Häser, Marco; Almlöf, Jan
  • The Journal of Chemical Physics, Vol. 96, Issue 1
  • DOI: 10.1063/1.462485

Building a More Predictive Protein Force Field: A Systematic and Reproducible Route to AMBER-FB15
journal, April 2017

  • Wang, Lee-Ping; McKiernan, Keri A.; Gomes, Joseph
  • The Journal of Physical Chemistry B, Vol. 121, Issue 16
  • DOI: 10.1021/acs.jpcb.7b02320

Resolving the Notorious Case of Conical Intersections for Coupled Cluster Dynamics
journal, September 2017

Combining Internally Contracted States and Matrix Product States To Perform Multireference Perturbation Theory
journal, January 2017

  • Sharma, Sandeep; Knizia, Gerald; Guo, Sheng
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 2
  • DOI: 10.1021/acs.jctc.6b00898

Ab Initio Molecular Dynamics of Excited-State Intramolecular Proton Transfer Using Multireference Perturbation Theory †
journal, November 2007

  • Coe, Joshua D.; Levine, Benjamin G.; Martínez, Todd J.
  • The Journal of Physical Chemistry A, Vol. 111, Issue 44
  • DOI: 10.1021/jp072027b

Communication: Conical intersections using constrained density functional theory–configuration interaction
journal, August 2010

  • Kaduk, Benjamin; Van Voorhis, Troy
  • The Journal of Chemical Physics, Vol. 133, Issue 6
  • DOI: 10.1063/1.3470106

Are atoms intrinsic to molecular electronic wavefunctions? I. The FORS model
journal, September 1982

Conical intersections and double excitations in time-dependent density functional theory
journal, March 2006

  • Levine, Benjamin G.; Ko, Chaehyuk; Quenneville, Jason
  • Molecular Physics, Vol. 104, Issue 5-7
  • DOI: 10.1080/00268970500417762

Between ethylene and polyenes - the non-adiabatic dynamics of cis-dienes
journal, January 2012

  • Kuhlman, Thomas S.; Glover, William J.; Mori, Toshifumi
  • Faraday Discussions, Vol. 157
  • DOI: 10.1039/c2fd20055d

Communication: Extended multi-state complete active space second-order perturbation theory: Energy and nuclear gradients
journal, August 2011

  • Shiozaki, Toru; Győrffy, Werner; Celani, Paolo
  • The Journal of Chemical Physics, Vol. 135, Issue 8
  • DOI: 10.1063/1.3633329

Partitioning technique, perturbation theory, and rational approximations: PARTITIONING TECHNIQUE
journal, January 1982

  • Löwdin, Per-Olov
  • International Journal of Quantum Chemistry, Vol. 21, Issue 1
  • DOI: 10.1002/qua.560210105

Spectroscopic Properties of Porphyrin-Like Photosensitizers:  Insights from Theory
journal, February 2006

  • Petit, Laurence; Quartarolo, Angelo; Adamo, Carlo
  • The Journal of Physical Chemistry B, Vol. 110, Issue 5
  • DOI: 10.1021/jp055016w

A driven similarity renormalization group approach to quantum many-body problems
journal, August 2014

  • Evangelista, Francesco A.
  • The Journal of Chemical Physics, Vol. 141, Issue 5
  • DOI: 10.1063/1.4890660

Dynamical Correlation Effects on Photoisomerization: Ab Initio Multiple Spawning Dynamics with MS-CASPT2 for a Model trans -Protonated Schiff Base
journal, November 2015

  • Liu, Lihong; Liu, Jian; Martinez, Todd J.
  • The Journal of Physical Chemistry B, Vol. 120, Issue 8
  • DOI: 10.1021/acs.jpcb.5b09838

A fully direct RI-HF algorithm: Implementation, optimised auxiliary basis sets, demonstration of accuracy and efficiency
journal, August 2002

  • Weigend, Florian
  • Physical Chemistry Chemical Physics, Vol. 4, Issue 18
  • DOI: 10.1039/b204199p

Multireference Driven Similarity Renormalization Group: A Second-Order Perturbative Analysis
journal, April 2015

  • Li, Chenyang; Evangelista, Francesco A.
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 5
  • DOI: 10.1021/acs.jctc.5b00134

The Spin-Flip Variant of the Algebraic-Diagrammatic Construction Yields the Correct Topology of S 1 /S 0 Conical Intersections
journal, August 2017

  • Lefrancois, Daniel; Tuna, Deniz; Martínez, Todd J.
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 9
  • DOI: 10.1021/acs.jctc.7b00634

Conical Intersection and Potential Energy Surface Features of a Model Retinal Chromophore: Comparison of EOM-CC and Multireference Methods
journal, November 2012

  • Gozem, Samer; Krylov, Anna I.; Olivucci, Massimo
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 1
  • DOI: 10.1021/ct300759z

Ab Initio Multiple Spawning Dynamics Using Multi-State Second-Order Perturbation Theory
journal, December 2009

  • Tao, Hongli; Levine, Benjamin G.; Martínez, Todd J.
  • The Journal of Physical Chemistry A, Vol. 113, Issue 49
  • DOI: 10.1021/jp9063565

The equation-of-motion coupled-cluster method: Excitation energies of Be and CO
journal, December 1989

On the use of the Laplace transform in local correlation methods
journal, January 2008

  • Kats, Danylo; Usvyat, Denis; Schütz, Martin
  • Physical Chemistry Chemical Physics, Vol. 10, Issue 23
  • DOI: 10.1039/b802993h

On the Photophysics of Carotenoids: A Multireference DFT Study of Peridinin
journal, October 2013

  • Knecht, Stefan; Marian, Christel M.; Kongsted, Jacob
  • The Journal of Physical Chemistry B, Vol. 117, Issue 44
  • DOI: 10.1021/jp4078739

Complete active space configuration interaction from state-averaged configuration interaction singles natural orbitals: Analytic first derivatives and derivative coupling vectors
journal, September 2017

  • Fales, B. Scott; Shu, Yinan; Levine, Benjamin G.
  • The Journal of Chemical Physics, Vol. 147, Issue 9
  • DOI: 10.1063/1.5000476

Communication: Automatic code generation enables nuclear gradient computations for fully internally contracted multireference theory
journal, February 2015

  • MacLeod, Matthew K.; Shiozaki, Toru
  • The Journal of Chemical Physics, Vol. 142, Issue 5
  • DOI: 10.1063/1.4907717

Can coupled-cluster theory treat conical intersections?
journal, July 2007

  • Köhn, Andreas; Tajti, Attila
  • The Journal of Chemical Physics, Vol. 127, Issue 4
  • DOI: 10.1063/1.2755681

Analytical energy gradients for second-order multireference perturbation theory using density fitting
journal, March 2013

  • Győrffy, Werner; Shiozaki, Toru; Knizia, Gerald
  • The Journal of Chemical Physics, Vol. 138, Issue 10
  • DOI: 10.1063/1.4793737

Chemical approaches to artificial photosynthesis
journal, May 1989

Are atoms sic to molecular electronic wavefunctions? II. Analysis of fors orbitals
journal, September 1982

Quartic scaling second-order approximate coupled cluster singles and doubles via tensor hypercontraction: THC-CC2
journal, March 2013

  • Hohenstein, Edward G.; Kokkila, Sara I. L.; Parrish, Robert M.
  • The Journal of Chemical Physics, Vol. 138, Issue 12
  • DOI: 10.1063/1.4795514

OpenMM 7: Rapid development of high performance algorithms for molecular dynamics
journal, July 2017

Time-Dependent Density Functional Theory
journal, June 2004

Building Force Fields: An Automatic, Systematic, and Reproducible Approach
journal, May 2014

  • Wang, Lee-Ping; Martinez, Todd J.; Pande, Vijay S.
  • The Journal of Physical Chemistry Letters, Vol. 5, Issue 11
  • DOI: 10.1021/jz500737m

GPU-Accelerated State-Averaged Complete Active Space Self-Consistent Field Interfaced with Ab Initio Multiple Spawning Unravels the Photodynamics of Provitamin D 3
journal, June 2016

  • Snyder, James W.; Curchod, Basile F. E.; Martínez, Todd J.
  • The Journal of Physical Chemistry Letters, Vol. 7, Issue 13
  • DOI: 10.1021/acs.jpclett.6b00970

Excited state non-adiabatic dynamics of the smallest polyene, trans 1,3-butadiene. II. Ab initio multiple spawning simulations
journal, April 2018

  • Glover, William J.; Mori, Toshifumi; Schuurman, Michael S.
  • The Journal of Chemical Physics, Vol. 148, Issue 16
  • DOI: 10.1063/1.5018130

Tensor hypercontraction density fitting. I. Quartic scaling second- and third-order Møller-Plesset perturbation theory
journal, July 2012

  • Hohenstein, Edward G.; Parrish, Robert M.; Martínez, Todd J.
  • The Journal of Chemical Physics, Vol. 137, Issue 4
  • DOI: 10.1063/1.4732310

An atomic orbital-based formulation of the complete active space self-consistent field method on graphical processing units
journal, June 2015

  • Hohenstein, Edward G.; Luehr, Nathan; Ufimtsev, Ivan S.
  • The Journal of Chemical Physics, Vol. 142, Issue 22
  • DOI: 10.1063/1.4921956

The complete active space SCF method in a fock-matrix-based super-CI formulation
journal, March 1980

  • Roos, Björn O.
  • International Journal of Quantum Chemistry, Vol. 18, Issue S14
  • DOI: 10.1002/qua.560180822

Tensor hypercontraction. II. Least-squares renormalization
journal, December 2012

  • Parrish, Robert M.; Hohenstein, Edward G.; Martínez, Todd J.
  • The Journal of Chemical Physics, Vol. 137, Issue 22
  • DOI: 10.1063/1.4768233

α-CASSCF: An Efficient, Empirical Correction for SA-CASSCF To Closely Approximate MS-CASPT2 Potential Energy Surfaces
journal, May 2017

  • Snyder, James W.; Parrish, Robert M.; Martínez, Todd J.
  • The Journal of Physical Chemistry Letters, Vol. 8, Issue 11
  • DOI: 10.1021/acs.jpclett.7b00940

The Amber biomolecular simulation programs
journal, January 2005

  • Case, David A.; Cheatham, Thomas E.; Darden, Tom
  • Journal of Computational Chemistry, Vol. 26, Issue 16
  • DOI: 10.1002/jcc.20290

Quasidegenerate perturbation theory with multiconfigurational self‐consistent‐field reference functions
journal, November 1993

  • Nakano, Haruyuki
  • The Journal of Chemical Physics, Vol. 99, Issue 10
  • DOI: 10.1063/1.465674

Analytical Derivative Coupling for Multistate CASPT2 Theory
journal, May 2017

  • Park, Jae Woo; Shiozaki, Toru
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 6
  • DOI: 10.1021/acs.jctc.7b00018

Nanoscale Multireference Quantum Chemistry: Full Configuration Interaction on Graphical Processing Units
journal, September 2015

  • Fales, B. Scott; Levine, Benjamin G.
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 10
  • DOI: 10.1021/acs.jctc.5b00634

Reduced scaling CASPT2 using supporting subspaces and tensor hyper-contraction
journal, July 2018

  • Song, Chenchen; Martínez, Todd J.
  • The Journal of Chemical Physics, Vol. 149, Issue 4
  • DOI: 10.1063/1.5037283

A spin-adapted size-extensive state-specific multi-reference perturbation theory. I. Formal developments
journal, January 2012

  • Mao, Shuneng; Cheng, Lan; Liu, Wenjian
  • The Journal of Chemical Physics, Vol. 136, Issue 2
  • DOI: 10.1063/1.3672083

Analytical derivatives of the individual state energies in ensemble density functional theory method. I. General formalism
journal, July 2017

  • Filatov, Michael; Liu, Fang; Martínez, Todd J.
  • The Journal of Chemical Physics, Vol. 147, Issue 3
  • DOI: 10.1063/1.4994542

Second‐order perturbation theory with a complete active space self‐consistent field reference function
journal, January 1992

  • Andersson, Kerstin; Malmqvist, Per‐Åke; Roos, Björn O.
  • The Journal of Chemical Physics, Vol. 96, Issue 2
  • DOI: 10.1063/1.462209

Introduction of n -electron valence states for multireference perturbation theory
journal, June 2001

  • Angeli, C.; Cimiraglia, R.; Evangelisti, S.
  • The Journal of Chemical Physics, Vol. 114, Issue 23
  • DOI: 10.1063/1.1361246

Coulombic potential energy integrals and approximations
journal, May 1973

  • Whitten, J. L.
  • The Journal of Chemical Physics, Vol. 58, Issue 10
  • DOI: 10.1063/1.1679012

Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies
journal, February 2010

  • Boström, Jonas; Delcey, Mickaël G.; Aquilante, Francesco
  • Journal of Chemical Theory and Computation, Vol. 6, Issue 3
  • DOI: 10.1021/ct900612k

Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of Co III (diiminato)(NPh)
journal, April 2008

  • Aquilante, Francesco; Malmqvist, Per-Åke; Pedersen, Thomas Bondo
  • Journal of Chemical Theory and Computation, Vol. 4, Issue 5
  • DOI: 10.1021/ct700263h

The Density Matrix Renormalization Group in Quantum Chemistry
journal, May 2011

Development and testing of a general amber force field
journal, January 2004

  • Wang, Junmei; Wolf, Romain M.; Caldwell, James W.
  • Journal of Computational Chemistry, Vol. 25, Issue 9
  • DOI: 10.1002/jcc.20035

Are atoms intrinsic to molecular electronic wavefunctions? III. Analysis of FORS configurations
journal, September 1982

Tracking the excited-state time evolution of the visual pigment with multiconfigurational quantum chemistry
journal, April 2007

  • Frutos, L. M.; Andruniow, T.; Santoro, F.
  • Proceedings of the National Academy of Sciences, Vol. 104, Issue 19
  • DOI: 10.1073/pnas.0701732104

Nuclear Energy Gradients for Internally Contracted Complete Active Space Second-Order Perturbation Theory: Multistate Extensions
journal, July 2016

  • Vlaisavljevich, Bess; Shiozaki, Toru
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 8
  • DOI: 10.1021/acs.jctc.6b00572

The Construction and Interpretation of Mcscf Wavefunctions
journal, October 1998

BAGEL: Brilliantly Advanced General Electronic-structure Library: BAGEL
journal, August 2017

  • Shiozaki, Toru
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 1
  • DOI: 10.1002/wcms.1331

Extended multi-configuration quasi-degenerate perturbation theory: The new approach to multi-state multi-reference perturbation theory
journal, June 2011

  • Granovsky, Alexander A.
  • The Journal of Chemical Physics, Vol. 134, Issue 21
  • DOI: 10.1063/1.3596699

A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
journal, May 1980

Role of Rydberg States in the Photochemical Dynamics of Ethylene
journal, December 2011

  • Mori, Toshifumi; Glover, William J.; Schuurman, Michael S.
  • The Journal of Physical Chemistry A, Vol. 116, Issue 11
  • DOI: 10.1021/jp2097185

Multireference perturbation theory for large restricted and selected active space reference wave functions
journal, April 2000

  • Celani, Paolo; Werner, Hans-Joachim
  • The Journal of Chemical Physics, Vol. 112, Issue 13
  • DOI: 10.1063/1.481132

Ab Initio Multiple Spawning:  Photochemistry from First Principles Quantum Molecular Dynamics
journal, June 2000

  • Ben-Nun, M.; Quenneville, Jason; Martínez, Todd J.
  • The Journal of Physical Chemistry A, Vol. 104, Issue 22
  • DOI: 10.1021/jp994174i

Tensor Hypercontraction Equation-of-Motion Second-Order Approximate Coupled Cluster: Electronic Excitation Energies in O(N4) Time
journal, July 2013

  • Hohenstein, Edward G.; Kokkila, Sara I. L.; Parrish, Robert M.
  • The Journal of Physical Chemistry B, Vol. 117, Issue 42
  • DOI: 10.1021/jp4021905

Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics
journal, August 2009

  • Ufimtsev, Ivan S.; Martinez, Todd J.
  • Journal of Chemical Theory and Computation, Vol. 5, Issue 10
  • DOI: 10.1021/ct9003004

On-the-Fly CASPT2 Surface-Hopping Dynamics
journal, July 2017

  • Park, Jae Woo; Shiozaki, Toru
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 8
  • DOI: 10.1021/acs.jctc.7b00559

Ab Initio Molecular Dynamics and Time-Resolved Photoelectron Spectroscopy of Electronically Excited Uracil and Thymine
journal, August 2007

  • Hudock, Hanneli R.; Levine, Benjamin G.; Thompson, Alexis L.
  • The Journal of Physical Chemistry A, Vol. 111, Issue 34
  • DOI: 10.1021/jp0723665

Exact Tensor Hypercontraction: A Universal Technique for the Resolution of Matrix Elements of Local Finite-Range N -Body Potentials in Many-Body Quantum Problems
journal, September 2013

Crossing conditions in coupled cluster theory
journal, October 2017

  • Kjønstad, Eirik F.; Myhre, Rolf H.; Martínez, Todd J.
  • The Journal of Chemical Physics, Vol. 147, Issue 16
  • DOI: 10.1063/1.4998724

Minimax approximation for the decomposition of energy denominators in Laplace-transformed Møller–Plesset perturbation theories
journal, July 2008

  • Takatsuka, Akio; Ten-no, Seiichiro; Hackbusch, Wolfgang
  • The Journal of Chemical Physics, Vol. 129, Issue 4
  • DOI: 10.1063/1.2958921

Atomic orbital-based SOS-MP2 with tensor hypercontraction. II. Local tensor hypercontraction
journal, January 2017

  • Song, Chenchen; Martínez, Todd J.
  • The Journal of Chemical Physics, Vol. 146, Issue 3
  • DOI: 10.1063/1.4973840

Analytical gradients for tensor hyper-contracted MP2 and SOS-MP2 on graphical processing units
journal, October 2017

  • Song, Chenchen; Martínez, Todd J.
  • The Journal of Chemical Physics, Vol. 147, Issue 16
  • DOI: 10.1063/1.4997997

Communication: Tensor hypercontraction. III. Least-squares tensor hypercontraction for the determination of correlated wavefunctions
journal, December 2012

  • Hohenstein, Edward G.; Parrish, Robert M.; Sherrill, C. David
  • The Journal of Chemical Physics, Vol. 137, Issue 22
  • DOI: 10.1063/1.4768241

Absorption and Emission Spectra of Solvated Molecules with the EOM–CCSD–PCM Method
journal, September 2012

  • Caricato, Marco
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 11
  • DOI: 10.1021/ct3006997

Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation
journal, March 2009

  • Ufimtsev, Ivan S.; Martinez, Todd J.
  • Journal of Chemical Theory and Computation, Vol. 5, Issue 4
  • DOI: 10.1021/ct800526s

Lessons from nature about solar light harvesting
journal, September 2011

  • Scholes, Gregory D.; Fleming, Graham R.; Olaya-Castro, Alexandra
  • Nature Chemistry, Vol. 3, Issue 10
  • DOI: 10.1038/nchem.1145

Molecular dynamics with electronic transitions
journal, July 1990

  • Tully, John C.
  • The Journal of Chemical Physics, Vol. 93, Issue 2
  • DOI: 10.1063/1.459170

New perspectives in multireference perturbation theory: the n-electron valence state approach
journal, December 2006

  • Angeli, Celestino; Pastore, Mariachiara; Cimiraglia, Renzo
  • Theoretical Chemistry Accounts, Vol. 117, Issue 5-6
  • DOI: 10.1007/s00214-006-0207-0

Integral approximations for LCAO-SCF calculations
journal, October 1993

Bathochromic Shift in Green Fluorescent Protein: A Puzzle for QM/MM Approaches
journal, December 2011

  • Filippi, Claudia; Buda, Francesco; Guidoni, Leonardo
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 1
  • DOI: 10.1021/ct200704k

Atomic orbital-based SOS-MP2 with tensor hypercontraction. I. GPU-based tensor construction and exploiting sparsity
journal, May 2016

  • Song, Chenchen; Martínez, Todd J.
  • The Journal of Chemical Physics, Vol. 144, Issue 17
  • DOI: 10.1063/1.4948438

Improvements on the minimax algorithm for the Laplace transformation of orbital energy denominators
journal, September 2016

Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection
journal, June 2014

  • Gozem, Samer; Melaccio, Federico; Valentini, Alessio
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 8
  • DOI: 10.1021/ct500154k
    Sort by:
    [ × clear filter / sort ]

    Similar Records in DOE PAGES and OSTI.GOV collections: