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Title: Electronic structure simulations in the cloud computing environment

Journal Article · · Journal of Chemical Physics
DOI: https://doi.org/10.1063/5.0226437 · OSTI ID:2477807
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  1. Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
  2. Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
  3. Argonne National Laboratory (ANL), Argonne, IL (United States)
  4. Central Michigan Univ., Mount Pleasant, MI (United States)
  5. Univ. of Texas at El Paso, TX (United States)
  6. Univ. of Washington, Seattle, WA (United States)
  7. Pacific Northwest National Laboratory (PNNL), Richland, WA (United States); Univ. of Washington, Seattle, WA (United States)
  8. Microsoft Azure Quantum, Redmond, WA (United States)
+ Show Author Affiliations

The transformative impact of modern computational paradigms and technologies, such as high-performance computing (HPC), quantum computing, and cloud computing, has opened up profound new opportunities for scientific simulations. Scalable computational chemistry is one beneficiary of this technological progress. The main focus of this paper is on the performance of various quantum chemical formulations, ranging from low-order methods to high-accuracy approaches, implemented in different computational chemistry packages and libraries, such as NWChem, NWChemEx, Scalable Predictive Methods for Excitations and Correlated Phenomena, ExaChem, and Fermi–Löwdin orbital self-interaction correction on Azure Quantum Elements, Microsoft's cloud services platform for scientific discovery. We pay particular attention to the intricate workflows for performing complex chemistry simulations, associated data curation, and mechanisms for accuracy assessment, which is demonstrated with the Arrows automated workflow for high throughput simulations. Finally, we provide a perspective on the role of cloud computing in supporting the mission of leadership computational facilities.

Research Organization:
Argonne National Laboratory (ANL), Argonne, IL (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
Sponsoring Organization:
USDOD; USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)
Grant/Contract Number:
AC02-05CH11231; AC02-06CH11357; AC05-76RL01830
OSTI ID:
2477807
Journal Information:
Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 15 Vol. 161; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English

References (267)

Response functions from Fourier component variational perturbation theory applied to a time-averaged quasienergy journal January 1998
Investigation of an asymmetric triple-excitation correction for coupled-cluster energies journal January 1998
An Introduction to Coupled Cluster Theory for Computational Chemists book January 2000
Data‐Driven Materials Science: Status, Challenges, and Perspectives journal September 2019
Ecce—a problem‐solving environment's evolution toward Grid services and a Web architecture journal November 2002
JSmol and the Next-Generation Web-Based Representation of 3D Molecular Structure as Applied to Proteopedia journal April 2013
Registering the Amica electronic structure code in the Extensible Computational Chemistry Environment journal December 2004
Parallel implementation of γ-point pseudopotential plane-wave DFT with exact exchange journal November 2010
The performance of low-cost commercial cloud computing as an alternative in computational chemistry journal March 2015
Massively parallel quantum chemical density matrix renormalization group method journal December 2020
Optimal cloud use of quartic force fields: The first purely commercial cloud computing based study for rovibrational analysis of SiCH − journal August 2015
Calculation of properties with the coupled-cluster method journal January 1977
A linear response, coupled-cluster theory for excitation energy journal March 1984
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
The GW approximation: content, successes and limitations: The GW approximation journal December 2017
The MolSSI QCA rchive project: An open‐source platform to compute, organize, and share quantum chemistry data journal July 2020
Learning molecular potentials with neural networks journal July 2021
Global arrays: A nonuniform memory access programming model for high-performance computers journal January 1996
Variational principles and linked-cluster exp S expansions for static and dynamic many-body problems journal December 1983
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
The multi-reference Hilbert space coupled-cluster study of the Li2 molecule. Application in a complete model space journal August 1991
The equation-of-motion coupled-cluster method. Applications to open- and closed-shell reference states journal May 1993
Calculation of frequency-dependent polarizabilities using coupled-cluster response theory journal March 1994
The second-order approximate coupled cluster singles and doubles model CC2 journal September 1995
Complete determination of the structure of pyridine by microwave spectra journal January 1958
Porphyrins XVII. Vapor absorption spectra and redox reactions: Tetraphenylporphins and porphin journal April 1971
Site selective optical spectra of free base porphin in anthracene journal November 1978
Bound states of a many-particle system journal June 1958
Short-range correlations in nuclear wave functions journal June 1960
QMView: A computational chemistry three-dimensional visualization tool at the interface between molecules and mankind journal February 1995
MOLView: A program for analyzing and displaying atomic structures on the Macintosh personal computer journal April 1995
VMD: Visual molecular dynamics journal February 1996
Experimental and theoretical study of the N1s and C1s shake-up satellites in pyridine and aniline journal September 1991
Self-Interaction Corrections Within the Fermi-Orbital-Based Formalism book July 2015
Plane-Wave DFT Methods for Chemistry book January 2017
AiiDA: automated interactive infrastructure and database for computational science journal January 2016
A high performance scientific cloud computing environment for materials simulations journal September 2012
GFCCLib: Scalable and efficient coupled-cluster Green's function library for accurately tackling many-body electronic structure problems journal August 2021
Electron transfer calculations between edge sharing octahedra in hematite, goethite, and annite journal December 2020
Construction of a robust, large-scale, collaborative database for raw data in computational chemistry: The Collaborative Chemistry Database Tool (CCDBT) journal April 2012
Theory and calculations of X-ray spectra: XAS, XES, XRS, and NRIXS journal November 2006
Gas-phase ion-molecule interactions in a collision reaction cell with triple quadrupole-inductively coupled plasma mass spectrometry: Investigations with N2O as the reaction gas journal December 2021
Quantitative structure activity relationships (QSARs) and machine learning models for abiotic reduction of organic compounds by an aqueous Fe(II) complex journal March 2021
Local perturbative triples correction (T) with linear cost scaling journal February 2000
A second-order correction to singles and doubles coupled-cluster methods based on a perturbative expansion of a similarity-transformed Hamiltonian journal June 2000
A fifth-order perturbation comparison of electron correlation theories journal May 1989
Frequency-dependent first hyperpolarizabilities using coupled cluster quadratic response theory journal May 1997
Frequency-dependent second hyperpolarizabilities using coupled cluster cubic response theory journal January 1998
Fragment molecular orbital method: an approximate computational method for large molecules journal November 1999
Parallel implementation of the projector augmented plane wave method for charged systems journal February 2002
Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale journal October 2003
Qmol: a program for molecular visualization on Windows-based PCs journal December 2001
Macmolplt: a graphical user interface for GAMESS journal June 1998
XCrySDen—a new program for displaying crystalline structures and electron densities journal June 1999
Hybrid Light–Matter States in a Molecular and Material Science Perspective journal October 2016
Assessing Gas-Phase Ion Reactivity of 50 Elements with NO and the Direct Application for 239Pu in Complex Matrices Using ICP-MS/MS journal April 2024
Many-Body Quantum Chemistry on Massively Parallel Computers journal December 2020
Real-Time Time-Dependent Electronic Structure Theory journal August 2020
Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems journal July 2021
Understanding Polaritonic Chemistry from Ab Initio Quantum Electrodynamics journal September 2023
Theoretical Advances in Polariton Chemistry and Molecular Cavity Quantum Electrodynamics journal August 2023
Pentavalent Uranium Incorporated in the Structure of Proterozoic Hematite journal July 2022
Degradation of Chloroform by Zerovalent Iron: Effects of Mechanochemical Sulfidation and Nitridation on the Kinetics and Mechanism journal June 2023
Experimental and Computational Study of Pyrogenic Carbonaceous Matter Facilitated Hydrolysis of 2,4-Dinitroanisole (DNAN) journal May 2024
Iron Vacancies Accommodate Uranyl Incorporation into Hematite journal May 2018
Association of Defects and Zinc in Hematite journal November 2019
Ab Initio Molecular Dynamics of Uranium Incorporated in Goethite (α-FeOOH): Interpretation of X-ray Absorption Spectroscopy of Trace Polyvalent Metals journal November 2016
Automated Construction of Neural Network Potential Energy Surface: The Enhanced Self-Organizing Incremental Neural Network Deep Potential Method journal November 2021
Acceleration of Graph Neural Network-Based Prediction Models in Chemistry via Co-Design Optimization on Intelligence Processing Units journal February 2024
New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community journal October 2019
Ab Initio Simulations and Materials Chemistry in the Age of Big Data journal October 2019
TeraChem Cloud: A High-Performance Computing Service for Scalable Distributed GPU-Accelerated Electronic Structure Calculations journal April 2020
Real-Time Coupled-Cluster Approach for the Cumulant Green’s Function journal October 2020
Scalable Molecular GW Calculations: Valence and Core Spectra journal December 2021
Real-Time Equation-of-Motion CCSD Cumulant Green’s Function journal February 2022
Real-Time Equation-of-Motion Coupled-Cluster Cumulant Green’s Function Method: Heterogeneous Parallel Implementation Based on the Tensor Algebra for Many-Body Methods Infrastructure journal April 2023
A Perspective on Sustainable Computational Chemistry Software Development and Integration journal September 2023
NWChem: Recent and Ongoing Developments journal July 2023
Sustainable Electronic Structure Software for Everyone, Everywhere journal October 2023
Cavity Quantum Electrodynamics Complete Active Space Configuration Interaction Theory journal January 2024
RT-EOM-CCSD Calculations of Inner and Outer Valence Ionization Energies and Spectral Functions journal February 2024
Green’s Function Coupled-Cluster Approach: Simulating Photoelectron Spectra for Realistic Molecular Systems journal June 2018
On the Relation between Equation-of-Motion Coupled-Cluster Theory and the GW Approximation journal June 2018
Many-Body Expanded Full Configuration Interaction. I. Weakly Correlated Regime journal August 2018
Approaching the Basis Set Limit of CCSD(T) Energies for Large Molecules with Local Natural Orbital Coupled-Cluster Methods journal August 2019
Coupled Cluster as an Impurity Solver for Green’s Function Embedding Methods journal September 2019
Monte Carlo Second- and Third-Order Many-Body Green’s Function Methods with Frequency-Dependent, Nondiagonal Self-Energy journal October 2019
Relativistic Real-Time Time-Dependent Equation-of-Motion Coupled-Cluster journal October 2019
Computational Predictions of the Hydrolysis of 2,4,6-Trinitrotoluene (TNT) and 2,4-Dinitroanisole (DNAN) journal November 2022
Enhanced Diastereocontrol via Strong Light–Matter Interactions in an Optical Cavity journal December 2022
Assessing the Effects of Orbital Relaxation and the Coherent-State Transformation in Quantum Electrodynamics Density Functional and Coupled-Cluster Theories journal June 2023
Reaction Energetics and 13 C Fractionation of Alanine Transamination in the Aqueous and Gas Phases journal January 2020
Role of Dynamic Polarization Interactions in the Electrical Double Layer at Calcite (104) Interfaces with Aqueous Solutions journal March 2024
Using Atom Dynamics to Map the Defect Structure Around an Impurity in Nano-Hematite journal November 2020
Resolving Configurational Disorder for Impurities in a Low-Entropy Phase journal June 2021
Triple Excitations in Green’s Function Coupled Cluster Solver for Studies of Strongly Correlated Systems in the Framework of Self-Energy Embedding Theory journal March 2023
Simulation of Near-Edge X-ray Absorption Fine Structure with Time-Dependent Equation-of-Motion Coupled-Cluster Theory journal June 2017
Effect of Temperature on Local Hydration of Zn in Hematite journal February 2022
Ab Initio Optimized Effective Potentials for Real Molecules in Optical Cavities: Photon Contributions to the Molecular Ground State journal December 2017
Scaling Predictive Modeling in Drug Development with Cloud Computing journal December 2014
ZEOBUILDER: A GUI Toolkit for the Construction of Complex Molecular Structures on the Nanoscale with Building Blocks journal June 2008
Fragmentation Methods: A Route to Accurate Calculations on Large Systems journal August 2011
Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations journal December 2011
The GW -Method for Quantum Chemistry Applications: Theory and Implementation journal December 2012
Predicting Reduction Rates of Energetic Nitroaromatic Compounds Using Calculated One-Electron Reduction Potentials journal February 2015
Switchable Electronic Coupling in Model Oligoporphyrin Molecular Wires Examined through the Measurement and Assignment of Electronic Absorption Spectra journal July 2002
Dynamic Stabilization of Metal Oxide–Water Interfaces journal February 2017
Highly Accurate Coupled Cluster Potential Energy Curves for the Benzene Dimer:  Sandwich, T-Shaped, and Parallel-Displaced Configurations journal November 2004
The Flexible, Polarizable, Thole-Type Interaction Potential for Water (TTM2-F) Revisited journal March 2006
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
Quantum Chemistry and Molecular Processes journal January 1996
The Projector-Augmented Plane Wave Method Applied to Molecular Bonding journal December 1999
Molden: a pre- and post-processing program for molecular and electronic structures* journal February 2000
A systematic approach to generating accurate neural network potentials: the case of carbon journal April 2021
Training data selection for accuracy and transferability of interatomic potentials journal September 2022
Materials Cloud, a platform for open computational science journal September 2020
Ultrastrong coupling between light and matter journal January 2019
Graph neural networks for materials science and chemistry journal November 2022
Voice-controlled quantum chemistry journal January 2021
COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient journal January 1993
Parameter-free calculations of X-ray spectra with FEFF9 journal January 2010
Reduction of 1,2,3-trichloropropane (TCP): pathways and mechanisms from computational chemistry calculations
  • Torralba-Sanchez, Tifany L.; Bylaska, Eric J.; Salter-Blanc, Alexandra J.
  • Environmental Science: Processes & Impacts, Vol. 22, Issue 3 https://doi.org/10.1039/c9em00557a
journal January 2020
Organic structure and solid characteristics determine reactivity of phenolic compounds with synthetic and reclaimed manganese oxides
  • Trainer, Emma Leverich; Ginder-Vogel, Matthew; Remucal, Christina K.
  • Environmental Science: Water Research & Technology, Vol. 6, Issue 3 https://doi.org/10.1039/c9ew00859d
journal January 2020
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science journal January 2022
A perspective on the future of quantum chemical software: the example of the ORCA program package journal January 2024
Perturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: A determinantal analysis journal March 2001
A Hamiltonian electrostatic coupling scheme for hybrid Car–Parrinello molecular dynamics simulations journal April 2002
Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations journal May 2003
New coupled-cluster methods with singles, doubles, and noniterative triples for high accuracy calculations of excited electronic states journal January 2004
Coulombic potential energy integrals and approximations journal May 1973
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
Reduced multireference coupled cluster method with singles and doubles: Perturbative corrections for triples journal May 2006
Local correlation calculations using standard and renormalized coupled-cluster approaches journal September 2009
Perturbative triples corrections in state-specific multireference coupled cluster theory journal February 2010
Active-space completely-renormalized equation-of-motion coupled-cluster formalism: Excited-state studies of green fluorescent protein, free-base porphyrin, and oligoporphyrin dimer journal April 2010
Structure and dynamics of the hydration shells of the Zn2+ ion from ab initio molecular dynamics and combined ab initio and classical molecular dynamics simulations journal May 2010
Linear scaling coupled cluster method with correlation energy based error control journal July 2010
The polarizable embedding coupled cluster method journal March 2011
On some approximations in applications of X α theory journal October 1979
Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions journal January 1980
A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples journal February 1982
Density‐functional theory with self‐interaction correction: Application to the lithium molecule a) journal March 1985
A b i n i t i o SCF‐CI calculation on free base porphin and chlorin; theoretical analysis on intensities of the absorption spectra journal October 1986
The full CCSDT model for molecular electronic structure journal June 1987
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen journal January 1989
Coupled cluster response functions journal September 1990
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions journal May 1992
The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties journal May 1993
A state‐selective multireference coupled‐cluster theory employing the single‐reference formalism journal August 1993
Second order many‐body perturbation approximations to the coupled cluster Green’s function journal January 1995
Response functions in the CC3 iterative triple excitation model journal November 1995
Local treatment of electron correlation in coupled cluster theory journal April 1996
Contracted Gaussian‐type basis functions revisited journal June 1996
Ab initio quantum dynamics using coupled-cluster journal May 2012
Symmetric and asymmetric triple excitation corrections for the orbital-optimized coupled-cluster doubles method: Improving upon CCSD(T) and CCSD(T) Λ : Preliminary application journal May 2012
The method of moments of coupled-cluster equations and the renormalized CCSD[T], CCSD(T), CCSD(TQ), and CCSDT(Q) approaches journal July 2000
Accurate and systematically improvable density functional theory embedding for correlated wavefunctions journal May 2014
Communication: Self-interaction correction with unitary invariance in density functional theory journal March 2014
Perspective: Fifty years of density-functional theory in chemical physics journal May 2014
Fermi orbital derivatives in self-interaction corrected density functional theory: Applications to closed shell atoms journal February 2015
Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework journal November 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
Perturbative universal state-selective correction for state-specific multi-reference coupled cluster methods journal October 2016
Cluster perturbation theory. I. Theoretical foundation for a coupled cluster target state and ground-state energies journal April 2019
Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)] journal January 2018
Comparison of Green’s functions for transition metal atoms using self-energy functional theory and coupled-cluster singles and doubles (CCSD) journal June 2018
Quasiparticle energy spectra of isolated atoms from coupled-cluster singles and doubles (CCSD): Comparison with exact CI calculations journal July 2018
Band structures in coupled-cluster singles-and-doubles Green’s function (GFCCSD) journal May 2018
Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science journal November 2018
Perdew-Zunger self-interaction correction: How wrong for uniform densities and large- Z atoms? 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
Linear scaling perturbative triples correction approximations for open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory [DLPNO-CCSD(T 0 /T)] journal January 2020
Atlas of putative minima and low-lying energy networks of water clusters n = 3–25 journal December 2019
A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction journal December 2019
Equation of motion coupled-cluster cumulant approach for intrinsic losses in x-ray spectra journal May 2020
NWChem: Past, present, and future journal May 2020
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations journal May 2020
Ab initio polaritonic potential-energy surfaces for excited-state nanophotonics and polaritonic chemistry journal September 2020
Electronic structure software journal August 2020
Cavity-modulated ionization potentials and electron affinities from quantum electrodynamics coupled-cluster theory journal March 2021
Intermolecular interactions in optical cavities: An ab initio QED study journal March 2021
Non-Hermitian cavity quantum electrodynamics–configuration interaction singles approach for polaritonic structure with ab initio molecular Hamiltonians journal April 2022
Real-time equation-of-motion CC cumulant and CC Green’s function simulations of photoemission spectra of water and water dimer journal July 2022
Active sampling for neural network potentials: Accelerated simulations of shear-induced deformation in Cu–Ni multilayers journal March 2023
High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation journal February 2023
TAMM: Tensor algebra for many-body methods journal July 2023
Distributed memory, GPU accelerated Fock construction for hybrid, Gaussian basis density functional theory journal June 2023
Ab initio methods for polariton chemistry journal October 2023
Use of FLOSIC for understanding anion-solvent interactions journal October 2023
Massively scalable workflows for quantum chemistry: BigChem and ChemCloud journal April 2024
A static quantum embedding scheme based on coupled cluster theory journal October 2024
Inducing new material properties with hybrid light–matter states journal May 2021
Light-matter interactions within the Ehrenfest–Maxwell–Pauli–Kohn–Sham framework: fundamentals, implementation, and nano-optical applications journal October 2019
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
Momentum-space formalism for the total energy of solids journal November 1979
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal September 2009
The atomic simulation environment—a Python library for working with atoms journal June 2017
QuantumATK: an integrated platform of electronic and atomic-scale modelling tools journal October 2019
Hard scaling challenges for ab initio molecular dynamics capabilities in NWChem: Using 100,000 CPUs per second journal July 2009
Roadmap on methods and software for electronic structure based simulations in chemistry and materials journal November 2024
NGLview–interactive molecular graphics for Jupyter notebooks journal December 2017
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
Note on an Approximation Treatment for Many-Electron Systems journal October 1934
Coupled-cluster method for multideterminantal reference states journal October 1981
Correlation Problems in Atomic and Molecular Systems. IV. Extended Coupled-Pair Many-Electron Theory and Its Application to the B H 3 Molecule journal January 1972
Optimization of Gaussian basis sets for density-functional calculations journal October 1999
Time-dependent Kohn-Sham approach to quantum electrodynamics journal October 2011
Quantum-electrodynamical density-functional theory: Bridging quantum optics and electronic-structure theory journal July 2014
Coupled-cluster impurity solvers for dynamical mean-field theory journal September 2019
Time-dependent approach to the calculation of spectral functions journal December 1978
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
Variational mesh for quantum-mechanical simulations journal April 1990
Efficient pseudopotentials for plane-wave calculations journal January 1991
Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials journal April 1993
Ab initiomolecular dynamics for liquid metals journal January 1993
Projector augmented-wave method journal December 1994
Comparison of the projector augmented-wave, pseudopotential, and linearized augmented-plane-wave formalisms for density-functional calculations of solids journal January 1997
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
Spectral functions of the uniform electron gas via coupled-cluster theory and comparison to the G W and related approximations journal June 2016
Improved atomistic Monte Carlo models based on ab-initio -trained neural networks: Application to FeCu and FeCr alloys journal June 2017
Optimized Effective Potential for Quantum Electrodynamical Time-Dependent Density Functional Theory journal August 2015
Cloud Quantum Computing of an Atomic Nucleus journal May 2018
Quantum Flow Algorithms for Simulating Many-Body Systems on Quantum Computers journal November 2023
Unified Approach for Molecular Dynamics and Density-Functional Theory journal November 1985
Deep dive into machine learning density functional theory for materials science and chemistry journal April 2022
Polaritonic coupled-cluster theory journal June 2020
Coupled Cluster Theory for Molecular Polaritons: Changing Ground and Excited States journal December 2020
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
Coupled-cluster theory in quantum chemistry journal February 2007
Density functional theory: Its origins, rise to prominence, and future journal August 2015
Jmol – a paradigm shift in crystallographic visualization journal September 2010
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data journal October 2011
An object-oriented scripting interface to a legacy electronic structure code journal January 2002
Scientific Computing in the Cloud journal May 2010
Exascale Computing in the United States journal January 2019
Gas‐Phase Ion‐Molecule Interactions in a Collision Reaction Cell with ICP‐MS / MS : Investigations with CO 2 as the Reaction Gas journal July 2022
Suppressed terahertz dynamics of water confined in nanometer gaps journal April 2024
Attosecond-pump attosecond-probe x-ray spectroscopy of liquid water journal March 2024
N1s core binding energies for 2-, 3-, and 4-substituted pyridines determined by X-ray photoelectron spectroscopy. Correlations with theoretical models, substituent parameters, and gas phase basicities journal April 1980
Reviews of Modern Quantum Chemistry book December 2002
Interactive Quantum Chemistry Enabled by Machine Learning, Graphical Processing Units, and Cloud Computing journal April 2023
Neural Network Potentials: A Concise Overview of Methods journal April 2022
Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space journal May 2008
Architecture of Qbox: A scalable first-principles molecular dynamics code journal January 2008
Co-design Center for Exascale Machine Learning Technologies (ExaLearn) journal September 2021
The semantics of Chemical Markup Language (CML): dictionaries and conventions journal October 2011
CML: Evolution and design journal October 2011
JSME: a free molecule editor in JavaScript journal May 2013
From data to analysis: linking NWChem and Avogadro with the syntax and semantics of Chemical Markup Language journal May 2013
Evaluating uncertainty-based active learning for accelerating the generalization of molecular property prediction journal November 2023
A Filon-like integration strategy for calculating exact exchange in periodic boundary conditions: a plane-wave DFT implementation journal April 2020
Deeper Connections between Neural Networks and Gaussian Processes Speed-up Active Learning
  • Tsymbalov, Evgenii; Makarychev, Sergei; Shapeev, Alexander
  • Twenty-Eighth International Joint Conference on Artificial Intelligence {IJCAI-19}, Proceedings of the Twenty-Eighth International Joint Conference on Artificial Intelligence https://doi.org/10.24963/ijcai.2019/499
conference August 2019
MOLEKEL: An Interactive Molecular Graphics Tool journal December 2000
The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy journal July 2019
Quantum Solvers for Plane-Wave Hamiltonians: Abridging Virtual Spaces Through the Optimization of Pairwise Correlations journal March 2021

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