Lista de obras - Edward F Valeev - Dominio Público Uruguay

(1,2-Diaminoethane-1,2-diyl)bis(N-methylpyridinium) Salts as a Prospective Platform for Designing Recyclable Prolinamide-Based Organocatalysts

artículo científico publicado en 2015

A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory

artículo científico publicado en 2017

A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions ⬇️

artículo científico publicado en 2015

Adaptive Steered Molecular Dynamics of the Long-Distance Unfolding of Neuropeptide Y.

artículo científico publicado en 2010

Analysis of the errors in explicitly correlated electronic structure theory

artículo científico publicado en 2005

Assessment of Perturbative Explicitly Correlated Methods for Prototypes of Multiconfiguration Electronic Structure

artículo científico publicado en 2013

CoNST: Code Generator for Sparse Tensor Networks

artículo científico publicado en 2024

Combined Relativistic Ab Initio Multireference and Experimental Study of the Electronic Structure of Terbium Luminescent Compound

scientific article published on 23 December 2019

Comment on "A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions" [J. Chem. Phys. 142, 154106 (2015)]

artículo científico publicado en 2020

Communication: Explicitly correlated formalism for second-order single-particle Green's function

artículo científico publicado en 2017

Communication: stochastic evaluation of explicitly correlated second-order many-body perturbation energy

artículo científico publicado en 2014

Comparison of one-particle basis set extrapolation to explicitly correlated methods for the calculation of accurate quartic force fields, vibrational frequencies, and spectroscopic constants: application to H2O, N2H+, NO2+, and C2H2.

artículo científico publicado en 2010

Computing many-body wave functions with guaranteed precision: the first-order Møller-Plesset wave function for the ground state of helium atom

artículo científico publicado en 2012

Computing molecular correlation energies with guaranteed precision

artículo científico publicado en 2013

Developing a Computational Chemistry Framework for the Exascale Era

artículo científico publicado en 2019

Direct determination of optimal pair-natural orbitals in a real-space representation: The second-order Moller-Plesset energy

artículo científico publicado en 2020

Efficient Four-Component Dirac–Coulomb–Gaunt Hartree–Fock in the Pauli Spinor Representation

artículo científico publicado en 2021

Efficient evaluation of exact exchange for periodic systems via concentric atomic density fitting

artículo científico publicado en 2020

Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations

article

Explicitly Correlated R12/F12 Methods for Electronic Structure ⬇️

artículo científico publicado el 16 de diciembre de 2011

Explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12).

artículo científico publicado en 2017

Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atoms

artículo científico publicado en 2020

Explicitly correlated renormalized second-order Green's function for accurate ionization potentials of closed-shell molecules

artículo científico publicado en 2019

Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context

artículo científico publicado en 2016

Geminal-spanning orbitals make explicitly correlated reduced-scaling coupled-cluster methods robust, yet simple

artículo científico publicado en 2014

Hybrid one-electron/many-electron methods for ionized states of molecular clusters ⬇️

artículo científico publicado el 4 de mayo de 2012

Low-order tensor approximations for electronic wave functions: Hartree–Fock method with guaranteed precision ⬇️

artículo científico publicado el 14 de marzo de 2011

MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation

artículo científico publicado en 2016

Many-Body Quantum Chemistry on Massively Parallel Computers

artículo científico publicado en 2020

Massively Parallel Implementation of Explicitly Correlated Coupled-Cluster Singles and Doubles Using TiledArray Framework

artículo científico publicado en 2016

Massively Parallel Quantum Chemistry: A high-performance research platform for electronic structure

artículo científico publicado en 2020

Monte Carlo explicitly correlated second-order many-body perturbation theory

artículo científico publicado en 2016

Optimized Pair Natural Orbitals for the Coupled Cluster Methods

artículo científico publicado en 2018

Perturbative correction for the basis set incompleteness error of complete-active-space self-consistent field ⬇️

artículo científico publicado el 7 de noviembre de 2010

Prediction of Reaction Barriers and Thermochemical Properties with Explicitly Correlated Coupled-Cluster Methods: A Basis Set Assessment

artículo científico publicado en 2012

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

artículo científico publicado en 2017

Psi4: an open-source ab initio electronic structure program

article

Quantum Simulation of Molecular Electronic States with a Transcorrelated Hamiltonian: Higher Accuracy with Fewer Qubits

scientific article published in 2022

Revisiting the Atomic Natural Orbital Approach for Basis Sets: Robust Systematic Basis Sets for Explicitly Correlated and Conventional Correlated ab initio Methods?

artículo científico publicado en 2010

Robust Approximation of Tensor Networks: Application to Grid-Free Tensor Factorization of the Coulomb Interaction

artículo científico publicado en 2021

Robust Pipek–Mezey Orbital Localization in Periodic Solids

scientific article published on 05 November 2021

Scalar relativistic explicitly correlated R12 methods

artículo científico publicado en 2010

Semi-exact concentric atomic density fitting: reduced cost and increased accuracy compared to standard density fitting

artículo científico publicado en 2014

Sparse maps--A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory

artículo científico

Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals

artículo científico publicado en 2015

SparseMaps--A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory

artículo científico

SparseMaps--A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals

artículo científico

SparseMaps-A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals

artículo científico publicado en 2017

State-Averaged Pair Natural Orbitals for Excited States: A Route toward Efficient Equation of Motion Coupled-Cluster

artículo científico publicado en 2018

Toward the Minimal Floating Operation Count Cholesky Decomposition of Electron Repulsion Integrals

artículo científico publicado en 2021

Universal perturbative explicitly correlated basis set incompleteness correction

artículo científico publicado en 2009

Lista de obras de Edward F Valeev

(1,2-Diaminoethane-1,2-diyl)bis(N-methylpyridinium) Salts as a Prospective Platform for Designing Recyclable Prolinamide-Based Organocatalysts

A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory

A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions ⬇️

Adaptive Steered Molecular Dynamics of the Long-Distance Unfolding of Neuropeptide Y.

Analysis of the errors in explicitly correlated electronic structure theory

Assessment of Perturbative Explicitly Correlated Methods for Prototypes of Multiconfiguration Electronic Structure

CoNST: Code Generator for Sparse Tensor Networks

Combined Relativistic Ab Initio Multireference and Experimental Study of the Electronic Structure of Terbium Luminescent Compound

Comment on "A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions" [J. Chem. Phys. 142, 154106 (2015)]

Communication: Explicitly correlated formalism for second-order single-particle Green's function

Communication: stochastic evaluation of explicitly correlated second-order many-body perturbation energy

Comparison of one-particle basis set extrapolation to explicitly correlated methods for the calculation of accurate quartic force fields, vibrational frequencies, and spectroscopic constants: application to H2O, N2H+, NO2+, and C2H2.

Computing many-body wave functions with guaranteed precision: the first-order Møller-Plesset wave function for the ground state of helium atom

Computing molecular correlation energies with guaranteed precision

Developing a Computational Chemistry Framework for the Exascale Era

Direct determination of optimal pair-natural orbitals in a real-space representation: The second-order Moller-Plesset energy

Efficient Four-Component Dirac–Coulomb–Gaunt Hartree–Fock in the Pauli Spinor Representation

Efficient evaluation of exact exchange for periodic systems via concentric atomic density fitting

Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations

Explicitly Correlated R12/F12 Methods for Electronic Structure ⬇️

Explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12).

Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atoms

Explicitly correlated renormalized second-order Green's function for accurate ionization potentials of closed-shell molecules

Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context

Geminal-spanning orbitals make explicitly correlated reduced-scaling coupled-cluster methods robust, yet simple

Hybrid one-electron/many-electron methods for ionized states of molecular clusters ⬇️

Low-order tensor approximations for electronic wave functions: Hartree–Fock method with guaranteed precision ⬇️

MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation

Many-Body Quantum Chemistry on Massively Parallel Computers

Massively Parallel Implementation of Explicitly Correlated Coupled-Cluster Singles and Doubles Using TiledArray Framework

Massively Parallel Quantum Chemistry: A high-performance research platform for electronic structure

Monte Carlo explicitly correlated second-order many-body perturbation theory

Optimized Pair Natural Orbitals for the Coupled Cluster Methods

Perturbative correction for the basis set incompleteness error of complete-active-space self-consistent field ⬇️

Prediction of Reaction Barriers and Thermochemical Properties with Explicitly Correlated Coupled-Cluster Methods: A Basis Set Assessment

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

Psi4: an open-source ab initio electronic structure program

Quantum Simulation of Molecular Electronic States with a Transcorrelated Hamiltonian: Higher Accuracy with Fewer Qubits

Revisiting the Atomic Natural Orbital Approach for Basis Sets: Robust Systematic Basis Sets for Explicitly Correlated and Conventional Correlated ab initio Methods?

Robust Approximation of Tensor Networks: Application to Grid-Free Tensor Factorization of the Coulomb Interaction

Robust Pipek–Mezey Orbital Localization in Periodic Solids

Scalar relativistic explicitly correlated R12 methods

Semi-exact concentric atomic density fitting: reduced cost and increased accuracy compared to standard density fitting

Sparse maps--A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory

Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals

SparseMaps--A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory

SparseMaps--A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals

SparseMaps-A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals

State-Averaged Pair Natural Orbitals for Excited States: A Route toward Efficient Equation of Motion Coupled-Cluster

Toward the Minimal Floating Operation Count Cholesky Decomposition of Electron Repulsion Integrals

Universal perturbative explicitly correlated basis set incompleteness correction