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NWChem: Past, present, and future

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/5.0004997· OSTI ID:1631666
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Specialized computational chemistry packages have permanently reshaped the landscape of chemical sciences by providing tools to support and guide the experimental effort and for prediction of chemical and materials properties. In this regard, a special role has been played by electronic structure packages where complex chemical and materials processes can be modeled using first-principle-driven methodologies. Over the last few decades, the rapid development of computing technologies and a tremendous increase in computational power has offered a unique chance to study complex chemical transformations using sophisticated and predictive many-body techniques to describe correlated behavior of electrons in molecular and condensed phase systems at different levels of theory. In enabling these simulations, a critical role has been played by novel parallel algorithms capable of taking advantage of computational resources to address polynomial scaling of electronic structure methods. NWChem was among the first electronic structure codes that focused on delivering scalable performance for electronic structure simulations. Herein, we briefly review the NWChem suite of computational codes including its history, design principles, parallel tools, current capabilities, outreach and outlook.
Research Organization:
Brookhaven National Laboratory (BNL), Upton, NY (United States); Energy Frontier Research Centers (EFRC) (United States). Inorganometallic Catalyst Design Center (ICDC); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Pacific Northwest National Laboratory (PNNL), Richland, WA (United States). Environmental Molecular Sciences Laboratory (EMSL); Sandia National Laboratories (SNL-CA), Livermore, CA (United States); Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)
Sponsoring Organization:
Consejo Nacional de Ciencia y Tecnología (CONACYT); Cray; Engineering and Physical Sciences Research Council (EPSRC); Intel; National Natural Science Foundation of China (NSFC); National Science Foundation (NSF); Samsung; US Department of the Navy, Office of Naval Research (ONR); USDOE; USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR). Scientific Discovery through Advanced Computing (SciDAC); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division; USDOE Office of Science (SC), Biological and Environmental Research (BER)
Contributing Organization:
NWChem Development Consortium
Grant/Contract Number:
AC02-05CH11231; AC04-94AL85000; AC05-00OR22725; AC05-76RL01830; NA0003525; SC0001136; SC0002139; SC0012462; SC0012702; SC0012704; SC0017868
OSTI ID:
1631666
Alternate ID(s):
OSTI ID: 1631829
OSTI ID: 1633594
OSTI ID: 1649389
OSTI ID: 1697992
Report Number(s):
BNL--216044-2020-JAAM; PNNL-SA--151542; SAND--2020-2480J; ark:/13030/qt9fv1n75b
Journal Information:
Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 18 Vol. 152; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English

References (344)

Community care of the seriously mentally ill: Continuing problems and current issues journal February 1990
General implementation of the resolution-of-the-identity and Cholesky representations of electron repulsion integrals within coupled-cluster and equation-of-motion methods: Theory and benchmarks journal October 2013
Implementation of analytic gradients for CCSD and EOM-CCSD using Cholesky decomposition of the electron-repulsion integrals and their derivatives: Theory and benchmarks journal July 2019
Toward high-performance computational chemistry: I. Scalable Fock matrix construction algorithms journal January 1996
Large-Scale Plane-Wave-Based Density Functional Theory: Formalism, Parallelization, and Applications book July 2011
First Principles Estimation of Geochemically Important Transition Metal Oxide Properties book June 2016
Dynamic Protonation Equilibrium of Solvated Acetic Acid journal April 2007
Molecular structure of the outer bacterial membrane ofPseudomonas aeruginosa via classical simulation journal October 2002
Chitosan molecular structure as a function of N-acetylation journal February 2011
Redox-Active Chiroptical Switching in Mono- and Bis-Iron Ethynylcarbo[6]helicenes Studied by Electronic and Vibrational Circular Dichroism and Resonance Raman Optical Activity journal September 2018
On the exponential solution of differential equations for a linear operator journal November 1954
Time-Dependent Density Functional Theory for Calculating Origin-Independent Optical Rotation and Rotatory Strength Tensors journal September 2011
Relativistic Hamiltonians for Chemistry: A Primer journal November 2011
Influence of the Delocalization Error and Applicability of Optimal Functional Tuning in Density Functional Calculations of Nonlinear Optical Properties of Organic Donor-Acceptor Chromophores journal June 2013
Component-based integration of chemistry and optimization software journal January 2004
An improved nucleic acid parameter set for the GROMOS force field: Improved Nucleic Acid Parameter Set journal March 2005
A new GROMOS force field for hexopyranose-based carbohydrates journal January 2005
Components for integral evaluation in quantum chemistry: Components for Integral Evaluation in Quantum Chemistry journal August 2007
cclib: A library for package-independent computational chemistry algorithms journal January 2008
CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields journal January 2009
Parallel implementation of γ-point pseudopotential plane-wave DFT with exact exchange journal November 2010
Effect of the damping function in dispersion corrected density functional theory journal March 2011
Multiwfn: A multifunctional wavefunction analyzer journal December 2011
New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations journal July 2013
KiSThelP: A program to predict thermodynamic properties and rate constants from quantum chemistry results † journal November 2013
Extension and validation of the GROMOS 53A6 glyc parameter set for glycoproteins journal September 2014
ARGOS, a vectorized general molecular dynamics program journal September 1990
THE weighted histogram analysis method for free-energy calculations on biomolecules. I. The method journal October 1992
Approaches to large-scale parallel self-consistent field calculations journal October 1995
Characterization of the outer membrane protein OprF of Pseudomonas aeruginosa in a lipopolysaccharide membrane by computer simulation journal February 2009
Van der Waals density functional theory with applications: Van Der Waals DFT journal October 2004
Note on the calculation of analytical Hessians in the zeroth-order regular approximation (ZORA) journal January 2006
Coupled‐cluster singles, doubles and perturbative triples with density fitting approximation for massively parallel heterogeneous platforms journal January 2019
Correlation problems in atomic and molecular systems III. Rederivation of the coupled-pair many-electron theory using the traditional quantum chemical methodst journal July 1971
A ?Level-Shifting? method for converging closed shell Hartree-Fock wave functions journal July 1973
Coupled cluster approach to the single-particle Green's function journal March 1992
Coupled cluster Green's function method: Working equations and applications journal October 1993
Electron propagator theory with the ground state correlated by the coupled-cluster method journal March 1993
Parallel computational chemistry made easier: The development of NWChem journal February 1995
Metadynamics: Metadynamics
  • Barducci, Alessandro; Bonomi, Massimiliano; Parrinello, Michele
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 1, Issue 5 https://doi.org/10.1002/wcms.31
journal February 2011
Software design of ACES III with the super instruction architecture: Software design of ACES III
  • Deumens, Erik; Lotrich, Victor F.; Perera, Ajith
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 1, Issue 6 https://doi.org/10.1002/wcms.77
journal June 2011
Global arrays: A nonuniform memory access programming model for high-performance computers journal January 1996
Evaluation of the contribution from triply excited intermediates to the fourth-order perturbation theory energy on Intel distributed memory supercomputers journal January 1993
The automated solution of second quantization equations with applications to the coupled cluster approach journal January 1991
Recursive intermediate factorization and complete computational linearization of the coupled-cluster single, double, triple, and quadruple excitation equations journal January 1991
Parallel direct four-index transformations journal June 1996
?Selfconsistent field? mit Austausch f�r Natrium journal November 1930
N�herungsmethode zur L�sung des quantenmechanischen Mehrk�rperproblems journal January 1930
Symbolic Algebra in Quantum Chemistry journal January 2006
Exact decoupling of the relativistic Fock operator journal January 2012
The impact of the resolution of the identity approximate integral method on modern ab initio algorithm development
  • Kendall, Rick A.; Früchtl, Herbert A.
  • Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 97, Issue 1-4 https://doi.org/10.1007/s002140050249
journal October 1997
A consistent potential energy parameter set for lipids: dipalmitoylphosphatidylcholine as a benchmark of the GROMOS96 45A3 force field journal January 2003
Molden 2.0: quantum chemistry meets proteins journal July 2017
Quantum electrodynamical corrections to the fine structure of helium journal January 1974
Convergence acceleration of iterative sequences. the case of scf iteration journal July 1980
A new implementation of the full CCSDT model for molecular electronic structure journal November 1988
The equation-of-motion coupled-cluster method: Excitation energies of Be and CO journal December 1989
Passing the one-billion limit in full configuration-interaction (FCI) calculations journal June 1990
A scalar-relativistic extension of the linear combination of Gaussian-type orbitals local density functional method: application to AuH, AuCl and Au2 journal November 1992
The equation-of-motion coupled-cluster method. Applications to open- and closed-shell reference states journal May 1993
The ZORA formalism applied to the Dirac-Fock equation journal December 1995
Large-scale correlated electronic structure calculations: the RI-MP2 method on parallel computers journal March 1996
Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory journal July 1996
Achieving linear scaling in exchange-correlation density functional quadratures journal July 1996
Fractional occupation numbers and density functional energy gradients within the linear combination of Gaussian-type orbitals approach journal November 1996
A hybrid decomposition parallel implementation of the Car-Parrinello method journal June 1995
The calculation of the potential of mean force using computer simulations journal September 1995
VMD: Visual molecular dynamics journal February 1996
Plane-Wave DFT Methods for Chemistry book January 2017
Time-dependent density functional methods for surface enhanced Raman scattering (SERS) studies journal May 2012
JANPA: An open source cross-platform implementation of the Natural Population Analysis on the Java platform journal December 2014
Scaling first-principles plane-wave codes to thousands of processors journal July 2005
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations journal September 2010
On eliminating synchronous communication in molecular simulations to improve scalability journal December 2013
The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory journal March 2014
Optimization algorithm for the generation of ONCV pseudopotentials journal November 2015
Efficient block preconditioned eigensolvers for linear response time-dependent density functional theory journal December 2017
i-PI 2.0: A universal force engine for advanced molecular simulations journal March 2019
A temperature accelerated method for sampling free energy and determining reaction pathways in rare events simulations journal July 2006
Applications and validations of the Minnesota density functionals journal January 2011
A massively parallel tensor contraction framework for coupled-cluster computations journal December 2014
Parallel solution of partial symmetric eigenvalue problems from electronic structure calculations journal December 2011
Computer Simulation of the Rough Lipopolysaccharide Membrane of Pseudomonas aeruginosa journal August 2001
Molecular Basis for Microbial Adhesion to Geochemical Surfaces: Computer Simulation of Pseudomonas aeruginosa Adhesion to Goethite journal March 2003
A second-order correction to singles and doubles coupled-cluster methods based on a perturbative expansion of a similarity-transformed Hamiltonian journal June 2000
Gradients in the ab initio scalar zeroth-order regular approximation (ZORA) approach journal September 2000
Numerical illustration of third-order Douglas–Kroll method: atomic and molecular properties of superheavy element 112 journal October 2000
A fifth-order perturbation comparison of electron correlation theories journal May 1989
Calculation of excitation energies within time-dependent density functional theory using auxiliary basis set expansions journal January 1997
A direct coupled cluster algorithm for massively parallel computers journal January 1997
Time-dependent density functional theory within the Tamm–Dancoff approximation journal December 1999
NWChem: Exploiting parallelism in molecular simulations journal June 2000
High performance computational chemistry: An overview of NWChem a distributed parallel application journal June 2000
New integral transforms for molecular properties and application to a massively parallel GIAO-SCF implementation journal February 2001
Parallel implementation of the projector augmented plane wave method for charged systems journal February 2002
Towards a general multireference coupled cluster method: automated implementation of open-shell CCSD method for doublet states journal July 2001
Visualization of solvation structures in liquid mixtures journal October 1997
Many – Body Methods in Chemistry and Physics book January 2009
Electronic Structure book January 2004
First-Principles Molecular Structure Search with a Genetic Algorithm journal November 2015
Charge-Transfer Versus Charge-Transfer-Like Excitations Revisited journal June 2015
Excited State Absorption from Real-Time Time-Dependent Density Functional Theory journal August 2015
Simulating Valence-to-Core X-ray Emission Spectroscopy of Transition Metal Complexes with Time-Dependent Density Functional Theory journal November 2015
Implementation of High-Order Multireference Coupled-Cluster Methods on Intel Many Integrated Core Architecture journal February 2016
Relativistic Effects on Electron–Nucleus Hyperfine Coupling Studied with an Exact 2-Component (X2C) Hamiltonian journal January 2017
Modeling Optical Spectra of Large Organic Systems Using Real-Time Propagation of Semiempirical Effective Hamiltonians journal September 2017
Corresponding Orbitals Derived from Periodic Bloch States for Electron Transfer Calculations of Transition Metal Oxides journal June 2018
Green’s Function Coupled-Cluster Approach: Simulating Photoelectron Spectra for Realistic Molecular Systems journal June 2018
Electronic Excitations in Complex Molecular Environments: Many-Body Green’s Functions Theory in VOTCA-XTP journal November 2018
Generalized Gradient Approximation Exchange Energy Functional with Near-Best Semilocal Performance journal November 2018
Open-Source, Python-Based Redevelopment of the ChemShell Multiscale QM/MM Environment journal November 2018
Resonant X-ray Sum-Frequency-Generation Spectroscopy of K-Edges in Acetyl Fluoride journal October 2019
Accelerated Saddle Point Refinement through Full Exploitation of Partial Hessian Diagonalization journal October 2019
Strengthening of the Coordination Shell by Counter Ions in Aqueous Th 4+ Solutions journal December 2016
Calculated Resonance Vibrational Raman Optical Activity Spectra of Naproxen and Ibuprofen journal December 2016
Massively Parallel Implementation of Explicitly Correlated Coupled-Cluster Singles and Doubles Using TiledArray Framework journal December 2016
Coupled Cluster Studies of Ionization Potentials and Electron Affinities of Single-Walled Carbon Nanotubes journal February 2017
Infrared and Raman Spectroscopy from Ab Initio Molecular Dynamics and Static Normal Mode Analysis: The C–H Region of DMSO as a Case Study journal August 2015
Attosecond Charge Migration with TDDFT: Accurate Dynamics from a Well-Defined Initial State journal August 2017
Phase Cycling RT-TDDFT Simulation Protocol for Nonlinear XUV and X-ray Molecular Spectroscopy journal February 2018
Delocalization Error and “Functional Tuning” in Kohn–Sham Calculations of Molecular Properties journal June 2014
Computer Simulation of Uranyl Uptake by the Rough Lipopolysaccharide Membrane of Pseudomonas aeruginosa journal January 2008
Constrained Density Functional Theory and Its Application in Long-Range Electron Transfer journal May 2006
Electric Field Gradients Calculated from Two-Component Hybrid Density Functional Theory Including Spin−Orbit Coupling journal August 2010
NCIPLOT: A Program for Plotting Noncovalent Interaction Regions journal January 2011
GPU-Based Implementations of the Noniterative Regularized-CCSD(T) Corrections: Applications to Strongly Correlated Systems journal April 2011
Modeling Fast Electron Dynamics with Real-Time Time-Dependent Density Functional Theory: Application to Small Molecules and Chromophores journal April 2011
Calculation of Hyperfine Tensors and Paramagnetic NMR Shifts Using the Relativistic Zeroth-Order Regular Approximation and Density Functional Theory journal June 2011
Role of Many-Body Effects in Describing Low-Lying Excited States of π-Conjugated Chromophores: High-Level Equation-of-Motion Coupled-Cluster Studies of Fused Porphyrin Systems journal June 2011
Scalar Relativistic Computations of Nuclear Magnetic Shielding and g -Shifts with the Zeroth-Order Regular Approximation and Range-Separated Hybrid Density Functionals journal August 2011
Tuned Range-Separated Time-Dependent Density Functional Theory Applied to Optical Rotation journal December 2011
Parallel Implementation of Multireference Coupled-Cluster Theories Based on the Reference-Level Parallelism journal February 2012
Scalar Relativistic Computations and Localized Orbital Analyses of Nuclear Hyperfine Coupling and Paramagnetic NMR Chemical Shifts journal January 2012
Integral Equation Theory of Molecular Solvation Coupled with Quantum Mechanical/Molecular Mechanics Method in NWChem Package journal March 2012
Coupled Cluster and Møller–Plesset Perturbation Theory Calculations of Noncovalent Intermolecular Interactions using Density Fitting with Auxiliary Basis Sets from Cholesky Decompositions journal May 2012
GROMOS 53A6 GLYC , an Improved GROMOS Force Field for Hexopyranose-Based Carbohydrates journal September 2012
Linear-Response and Real-Time Time-Dependent Density Functional Theory Studies of Core-Level Near-Edge X-Ray Absorption journal August 2012
Two-Component Relativistic Calculations of Electric-Field Gradients Using Exact Decoupling Methods: Spin–orbit and Picture-Change Effects journal September 2012
Analysis of Optical Activity in Terms of Bonds and Lone-Pairs: The Exceptionally Large Optical Rotation of Norbornenone journal October 2012
Relativistic Density Functional Calculations of Hyperfine Coupling with Variational versus Perturbational Treatment of Spin–Orbit Coupling journal March 2013
Noniterative Multireference Coupled Cluster Methods on Heterogeneous CPU–GPU Systems journal March 2013
Simulating One-Photon Absorption and Resonance Raman Scattering Spectra Using Analytical Excited State Energy Gradients within Time-Dependent Density Functional Theory journal November 2013
Electronic Energy Gaps for π-Conjugated Oligomers and Polymers Calculated with Density Functional Theory journal February 2014
Optimization of the Coupled Cluster Implementation in NWChem on Petascale Parallel Architectures journal September 2014
Comparison of Real-Time and Linear-Response Time-Dependent Density Functional Theories for Molecular Chromophores Ranging from Sparse to High Densities of States journal February 2015
Compressed Representation of Kohn–Sham Orbitals via Selected Columns of the Density Matrix journal March 2015
Molecular Dynamics of Organophosphorous Hydrolases Bound to the Nerve Agent Soman journal May 2007
Gaussian Basis Set and Planewave Relativistic Spin−Orbit Methods in NWChem journal January 2009
Characterization of Chitin and Chitosan Molecular Structure in Aqueous Solution journal November 2008
In Vitro Evolution of a Peptide with a Hematite Binding Motif That May Constitute a Natural Metal-Oxide Binding Archetype journal May 2008
Structure and Hydrolysis of the U(IV), U(V), and U(VI) Aqua Ions from Ab Initio Molecular Simulations journal February 2012
Ion Association in AlCl 3 Aqueous Solutions from Constrained First-Principles Molecular Dynamics journal October 2012
Frozen density functional approach for ab initio calculations of solvated molecules journal July 1993
A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model journal October 1993
Toward a systematic molecular orbital theory for excited states journal January 1992
Application of RESP charges to calculate conformational energies, hydrogen bond energies, and free energies of solvation journal October 1993
Electric-field induced intramolecular electron transfer in spiro .pi.-electron systems and their suitability as molecular electronic devices. A theoretical study journal May 1990
Ab Initio Calculation of Isotopic Fractionation in B(OH) 3 (aq) and BOH 4 - (aq) journal February 2007
Tensor Contraction Engine:  Abstraction and Automated Parallel Implementation of Configuration-Interaction, Coupled-Cluster, and Many-Body Perturbation Theories journal November 2003
A New, Self-Contained Asymptotic Correction Scheme To Exchange-Correlation Potentials for Time-Dependent Density Functional Theory journal November 2003
Direct Calculation of Electron Transfer Parameters through Constrained Density Functional Theory journal July 2006
Optical Rotation Calculated with Time-Dependent Density Functional Theory: The OR45 Benchmark journal October 2011
Conformational Variability of Organophosphorus Hydrolase upon Soman and Paraoxon Binding journal December 2011
Optical Absorption and Band Gap Reduction in (Fe 1– x Cr x ) 2 O 3 Solid Solutions: A First-Principles Study journal November 2013
Coordination and Hydrolysis of Plutonium Ions in Aqueous Solution Using Car–Parrinello Molecular Dynamics Free Energy Simulations journal November 2013
Time-Dependent Density Functional Methods for Raman Spectra in Open-Shell Systems journal January 2014
Toward Enabling Large-Scale Open-Shell Equation-of-Motion Coupled Cluster Calculations: Triplet States of β-Carotene journal June 2014
Combined Quantum Mechanical and Molecular Mechanics Studies of the Electron-Transfer Reactions Involving Carbon Tetrachloride in Solution journal March 2008
Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
  • Marenich, Aleksandr V.; Cramer, Christopher J.; Truhlar, Donald G.
  • The Journal of Physical Chemistry B, Vol. 113, Issue 18, p. 6378-6396 https://doi.org/10.1021/jp810292n
journal May 2009
Electrostatic Cooperativity of Hydroxyl Groups at Metal Oxide Surfaces journal August 2009
The Role of Nonbonded Interactions in the Conformational Dynamics of Organophosphorous Hydrolase Adsorbed onto Functionalized Mesoporous Silica Surfaces journal January 2010
ONIOM:  A Multilayered Integrated MO + MM Method for Geometry Optimizations and Single Point Energy Predictions. A Test for Diels−Alder Reactions and Pt(P( t -Bu) 3 ) 2 + H 2 Oxidative Addition journal January 1996
The Projector-Augmented Plane Wave Method Applied to Molecular Bonding journal December 1999
High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H 2 O) 16 and (H 2 O) 17 : A New Global Minimum for (H 2 O) 16 journal October 2010
Near-Quantitative Agreement of Model-Free DFT-MD Predictions with XAFS Observations of the Hydration Structure of Highly Charged Transition-Metal Ions journal September 2012
Curvature and Frontier Orbital Energies in Density Functional Theory journal December 2012
Importance of Counteranions on the Hydration Structure of the Curium Ion journal June 2013
COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient journal January 1993
Utilizing high performance computing for chemistry: parallel computational chemistry journal January 2010
Practical computation of electronic excitation in solution: vertical excitation model journal January 2011
Excited-state absorption in tetrapyridyl porphyrins: comparing real-time and quadratic-response time-dependent density functional theory journal January 2017
X-ray circular dichroism signals: a unique probe of local molecular chirality journal January 2017
The higher-order Douglas–Kroll transformation journal November 2000
Asymptotic correction approach to improving approximate exchange–correlation potentials: Time-dependent density-functional theory calculations of molecular excitation spectra journal November 2000
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points journal December 2000
Orbital energy analysis with respect to LDA and self-interaction corrected exchange-only potentials journal January 2001
A climbing image nudged elastic band method for finding saddle points and minimum energy paths journal December 2000
The active-space equation-of-motion coupled-cluster methods for excited electronic states: Full EOMCCSDt journal July 2001
A second-order perturbative correction to the coupled-cluster singles and doubles method: CCSD(2) journal August 2001
Coupled-cluster theory for excited electronic states: The full equation-of-motion coupled-cluster single, double, and triple excitation method journal November 2001
Equation-of-motion coupled cluster method with full inclusion of the connected triple excitations for ionized states: IP-EOM-CCSDT journal January 2003
An ab initio model of electron transport in hematite (α-Fe2O3) basal planes journal April 2003
Continuous transition between Brillouin–Wigner and Rayleigh–Schrödinger perturbation theory, generalized Bloch equation, and Hilbert space multireference coupled cluster journal June 2003
Equation-of-motion coupled cluster method with full inclusion of connected triple excitations for electron-attached states: EA-EOM-CCSDT journal July 2003
New coupled-cluster methods with singles, doubles, and noniterative triples for high accuracy calculations of excited electronic states journal January 2004
Polarizability and optical rotation calculated from the approximate coupled cluster singles and doubles CC2 linear response theory using Cholesky decompositions journal May 2004
On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell‐Type Expansion Using Quantum‐Field Theoretical Methods journal December 1966
Higher-order equation-of-motion coupled-cluster methods journal January 2004
Propagators for the time-dependent Kohn–Sham equations journal August 2004
Calculation of excited-state properties using general coupled-cluster and configuration-interaction models journal November 2004
Combined coupled-cluster and many-body perturbation theories journal January 2004
Extensive generalization of renormalized coupled-cluster methods journal February 2005
Accurate and efficient treatment of two-electron contributions in quasirelativistic high-order Douglas-Kroll density-functional calculations journal November 2005
Higher-order equation-of-motion coupled-cluster methods for ionization processes journal August 2006
Canonical sampling through velocity rescaling journal January 2007
Efficient formulation and computer implementation of the active-space electron-attached and ionized equation-of-motion coupled-cluster methods journal December 2006
Higher-order equation-of-motion coupled-cluster methods for electron attachment journal April 2007
Simplified and improved string method for computing the minimum energy paths in barrier-crossing events journal April 2007
Coupling term derivation and general implementation of state-specific multireference coupled cluster theories journal July 2007
Hybrid approach for free energy calculations with high-level methods: Application to the SN2 reaction of CHCl3 and OH− in water journal August 2007
Dynamic polarizabilities of polyaromatic hydrocarbons using coupled-cluster linear response theory journal October 2007
Triple excitations in state-specific multireference coupled cluster theory: Application of Mk-MRCCSDT and Mk-MRCCSDT-n methods to model systems journal March 2008
Towards Simulations of Outer Membrane Proteins in Lipopolysaccharide Membranes
  • Soares, T. A.; Straatsma, T. P.; Simos, Theodore E.
  • COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Theory and Computation: Old Problems and New Challenges. Lectures Presented at the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007): VOLUME 1, AIP Conference Proceedings https://doi.org/10.1063/1.2836008
conference January 2007
Data Intensive Analysis of Biomolecular Simulations
  • Straatsma, T. P.; Simos, Theodore E.; Maroulis, George
  • COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Theory and Computation: Old Problems and New Challenges. Lectures Presented at the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007): VOLUME 1, AIP Conference Proceedings https://doi.org/10.1063/1.2836009
conference January 2007
Single-sweep methods for free energy calculations journal May 2008
Coupled cluster calculations for static and dynamic polarizabilities of C60 journal December 2008
The perfect quadruples model for electron correlation in a valence active space journal February 2009
Accurate dipole polarizabilities for water clusters n=2–12 at the coupled-cluster level of theory and benchmarking of various density functionals journal December 2009
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu journal April 2010
On some approximations in applications of X α theory journal October 1979
A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters journal January 1982
A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples journal February 1982
Molecular dynamics with coupling to an external bath journal October 1984
Density functional theory of nonuniform polyatomic systems. I. General formulation journal November 1986
Density functional theory of nonuniform polyatomic systems. II. Rational closures for integral equations journal November 1986
The full CCSDT model for molecular electronic structure journal June 1987
A multicenter numerical integration scheme for polyatomic molecules journal February 1988
An efficient reformulation of the closed‐shell coupled cluster single and double excitation (CCSD) equations journal December 1988
Erratum: The full CCSDT model for molecular electronic structure [J. Chem. Phys. 8 6 , 7041 (1987)] journal September 1988
Coupled cluster response functions journal September 1990
Instability of the B 1 2 icosahedral cluster: Rearrangement to a lower energy structure journal July 1991
Multiconfiguration thermodynamic integration journal July 1991
Coupled‐cluster method truncated at quadruples journal November 1991
The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties journal May 1993
An exact separation of the spin‐free and spin‐dependent terms of the Dirac–Coulomb–Breit Hamiltonian journal February 1994
Separation‐shifted scaling, a new scaling method for Lennard‐Jones interactions in thermodynamic integration journal June 1994
Automation of the implementation of spin‐adapted open‐shell coupled‐cluster theories relying on the unitary group formalism journal November 1994
Equation of motion coupled cluster method for electron attachment journal March 1995
Second order many‐body perturbation approximations to the coupled cluster Green’s function journal January 1995
Perturbative treatment of the similarity transformed Hamiltonian in equation‐of‐motion coupled‐cluster approximations journal July 1995
A smooth particle mesh Ewald method journal November 1995
Electrostatic decoupling of periodic images of plane‐wave‐expanded densities and derived atomic point charges journal November 1995
Dynamic polarizabilities and excitation spectra from a molecular implementation of time‐dependent density‐functional response theory: N 2 as a case study journal April 1996
Improved radial grids for quadrature in molecular density‐functional calculations journal June 1996
Interfacing relativistic and nonrelativistic methods. I. Normalized elimination of the small component in the modified Dirac equation journal June 1997
Implementation of the multireference Brillouin-Wigner and Mukherjee's coupled cluster methods with non-iterative triple excitations utilizing reference-level parallelism journal September 2012
Molecular density functional calculations in the regular relativistic approximation: Method, application to coinage metal diatomics, hydrides, fluorides and chlorides, and comparison with first-order relativistic calculations journal July 1998
An efficient and near linear scaling pair natural orbital based local coupled cluster method journal January 2013
A size-consistent state-specific multireference coupled cluster theory: Formal developments and molecular applications journal April 1999
Assessment of the single-root multireference Brillouin–Wigner coupled- cluster method: Test calculations on CH2, SiH2, and twisted ethylene journal June 1999
Ab initio calculation of anharmonic vibrational states of polyatomic systems: Electronic structure combined with vibrational self-consistent field journal August 1999
Interfacing relativistic and nonrelativistic methods. III. Atomic 4-spinor expansions and integral approximations journal December 1999
Non-covalent interactions and thermochemistry using XDM-corrected hybrid and range-separated hybrid density functionals journal May 2013
The method of moments of coupled-cluster equations and the renormalized CCSD[T], CCSD(T), CCSD(TQ), and CCSDT(Q) approaches journal July 2000
Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations journal August 2013
Improved initial guess for minimum energy path calculations journal June 2014
Communication: Automatic code generation enables nuclear gradient computations for fully internally contracted multireference theory journal February 2015
Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory journal January 2016
SparseMaps—A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals journal May 2017
Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations journal November 2017
Intense fluorescence of Au 20 journal August 2017
A semiempirical effective Hamiltonian based approach for analyzing excited state wave functions and computing excited state absorption spectra using real-time dynamics journal March 2019
An efficient algorithm for Cholesky decomposition of electron repulsion integrals journal May 2019
Downfolding of many-body Hamiltonians using active-space models: Extension of the sub-system embedding sub-algebras approach to unitary coupled cluster formalisms journal July 2019
Double core hole valence-to-core x-ray emission spectroscopy: A theoretical exploration using time-dependent density functional theory journal October 2019
Chemical bond effects in classical site density functional theory of inhomogeneous molecular liquids journal January 2020
Self-consistent perturbation theory of diamagnetism: I. A gauge-invariant LCAO method for N.M.R. chemical shifts journal April 1974
On methods for converging open-shell Hartree-Fock wave-functions journal September 1974
Estimation of statistical errors in molecular simulation calculations journal January 1986
Molecular dynamics without effective potentials via the Car-Parrinello approach journal August 1990
A state-specific multi-reference coupled cluster formalism with molecular applications journal May 1998
Molecular Dynamics Simulations of the Goethite-water Interface journal January 2003
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Scalable molecular dynamics journal January 2005
Introduction to Relativistic Quantum Chemistry January 2007
The Quantum Theory of the Electron journal February 1928
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Energy-Band Interpolation Scheme Based on a Pseudopotential journal November 1958
New Method for Calculating Wave Functions in Crystals and Molecules journal October 1959
General Theory of Pseudopotentials journal July 1962
Inhomogeneous Electron Gas journal November 1964
Self-Consistent Equations Including Exchange and Correlation Effects journal November 1965
Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules journal July 1967
Note on Hartree's Method journal January 1930
Note on an Approximation Treatment for Many-Electron Systems journal October 1934
A Variational Approach to the Unipotential Many-Electron Problem journal April 1953
Optimized effective atomic central potential journal July 1976
Applicability of the no-pair equation with free-particle projection operators to atomic and molecular structure calculations journal August 1985
Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators journal June 1986
Construction and application of an accurate local spin-polarized Kohn-Sham potential with integer discontinuity: Exchange-only theory journal January 1992
Self-consistent calculations of atomic properties using self-interaction-free exchange-only Kohn-Sham potentials journal January 1993
Direct optimization method to study constrained systems within density-functional theory journal August 2005
Embedding a multideterminantal wave function in an orbital-free environment journal January 2008
Self-interaction correction to density-functional approximations for many-electron systems journal May 1981
Theory of ab initio pseudopotential calculations journal June 1982
Pseudopotentials that work: From H to Pu journal October 1982
Generalized norm-conserving pseudopotentials journal August 1989
Scattering-matrix formulation of curved-wave multiple-scattering theory: Application to x-ray-absorption fine structure journal April 1990
Efficient pseudopotentials for plane-wave calculations journal January 1991
Adiabaticity in first-principles molecular dynamics journal April 1992
Plane-wave electronic-structure calculations on a parallel supercomputer journal January 1993
Projector augmented-wave method journal December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Separable dual-space Gaussian pseudopotentials journal July 1996
Comparison of the projector augmented-wave, pseudopotential, and linearized augmented-plane-wave formalisms for density-functional calculations of solids journal January 1997
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn journal August 1998
Real-space multiple-scattering calculation and interpretation of x-ray-absorption near-edge structure journal September 1998
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
Maximally localized Wannier functions for simulations with supercells of general symmetry journal April 1999
Optimized norm-conserving Vanderbilt pseudopotentials journal August 2013
Accurate sampling using Langevin dynamics journal May 2007
Quasiparticle Spectra from a Nonempirical Optimally Tuned Range-Separated Hybrid Density Functional journal November 2012
Accurate and Scalable O ( N ) Algorithm for First-Principles Molecular-Dynamics Computations on Large Parallel Computers journal January 2014
Unified Approach for Molecular Dynamics and Density-Functional Theory journal November 1985
Equilibrium Free Energies from Nonequilibrium Metadynamics journal March 2006
Electronic structure of the high-temperature oxide superconductors journal April 1989
Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients journal October 1992
Electronic excitations: density-functional versus many-body Green’s-function approaches journal June 2002
VESTA : a three-dimensional visualization system for electronic and structural analysis journal May 2008
Progress and challenges in the theory and interpretation of X-ray spectra journal March 2001
Synthesis of High-Performance Parallel Programs for a Class of ab Initio Quantum Chemistry Models journal February 2005
nanoHUB.org: Advancing Education and Research in Nanotechnology journal September 2008
Developing a Computational Chemistry Framework for the Exascale Era journal March 2019
A Survey of General-Purpose Computation on Graphics Hardware journal March 2007
Kinetic Evidence for Five-Coordination in AlOH(aq)2+ Ion journal June 2005
ScaLAPACK Users' Guide book January 1997
Nudged elastic band method for finding minimum energy paths of transitions
  • JÓNsson, Hannes; Mills, Greg; Jacobsen, Karsten W.
  • Proceedings of the International School of Physics, Classical and Quantum Dynamics in Condensed Phase Simulations https://doi.org/10.1142/9789812839664_0016
conference November 2011
Computational Alchemy journal October 1992
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A Component Architecture for High-Performance Scientific Computing journal May 2006
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State Selective Equation of Motion Coupled Cluster Theory: Some Preliminary Results journal June 2002
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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
97 MATHEMATICS AND COMPUTING
Ab-initio molecular dynamics
Chemical reactions
Computational chemistry
Condensed phase systems
Coupled-cluster methods
Density functional theory
Electronic structure methods
Excitation energies
Quantum mechanical/molecular mechanical calculations
Time dependent density functional theory