Lista de obras -

A comparison of the renormalized and active-space coupled-cluster methods: Potential energy curves of BH and F2

article by Karol Kowalski & Piotr Piecuch published August 2001 in Chemical Physics Letters

A universal state-selective approach to multireference coupled-cluster non-iterative corrections ⬇️

artículo científico publicado el 21 de mayo de 2011

Active-space completely-renormalized equation-of-motion coupled-cluster formalism: Excited-state studies of green fluorescent protein, free-base porphyrin, and oligoporphyrin dimer.

artículo científico publicado en 2010

Active-space coupled-cluster study of electronic states of Be3.

artículo científico publicado en 2005

Application of high-level iterative coupled-cluster methods to the cytosine molecule

artículo científico publicado en 2008

Approximate Green's Function Coupled Cluster Method Employing Effective Dimension Reduction

scientific article published on 16 April 2019

Automated derivation and parallel computer implementation of renormalized and active-space coupled-cluster methods

artículo científico publicado en 2005

Benchmarking the Fundamental Electronic Properties of small TiO2 Nanoclusters by GW and Coupled Cluster Theory Calculations

artículo científico publicado en 2017

Bridging single and multireference coupled cluster theories with universal state selective formalism

artículo científico publicado en 2013

Can ordinary single-reference coupled-cluster methods describe potential energy surfaces with nearly spectroscopic accuracy? The renormalized coupled-cluster study of the vibrational spectrum of HF

artículo científico publicado en 2001

Combined quantum-mechanical molecular mechanics calculations with NWChem and AMBER: Excited state properties of green fluorescent protein chromophore analogue in aqueous solution.

artículo científico publicado en 2017

Communication: Application of state-specific multireference coupled cluster methods to core-level excitations.

artículo científico publicado en 2012

Comparison of low-order multireference many-body perturbation theories

artículo científico publicado en 2005

Complete set of solutions of multireference coupled-cluster equations: The state-universal formalism

artículo científico publicado en 2000

Coupled Cluster Studies of Ionization Potentials and Electron Affinities of Single-Walled Carbon Nanotubes

artículo científico publicado en 2017

Coupled cluster Green function: Model involving single and double excitations

artículo científico publicado en 2016

Coupled cluster calculations on TiO2 nanoclusters

artículo científico publicado en 2013

Coupled-cluster dynamic polarizabilities including triple excitations

artículo científico publicado en 2008

Downfolding of many-body Hamiltonians using active-space models: Extension of the sub-system embedding sub-algebras approach to unitary coupled cluster formalisms

artículo científico publicado en 2019

Dynamic polarizabilities of polyaromatic hydrocarbons using coupled-cluster linear response theory

artículo científico publicado en 2007

EOMCC, MRPT, and TDDFT studies of charge transfer processes in mixed-valence compounds: application to the spiro molecule

artículo científico publicado en 2010

Efficient computer implementation of the renormalized coupled-cluster methods: The R-CCSD[T], R-CCSD(T), CR-CCSD[T], and CR-CCSD(T) approaches

artículo científico publicado en 2002

Electronic Structure and Stability of [B12X12]2- (X = F-At): A Combined Photoelectron Spectroscopic and Theoretical Study.

artículo científico publicado en 2017

Electronic π-to-π* Excitations of Rhodamine Dyes Exhibit a Time-Dependent Kohn-Sham Theory "Cyanine Problem"

artículo científico publicado en 2017

Enabling Scalable VQE Simulation on Leading HPC Systems

artículo científico publicado en 2023

Equation of motion coupled cluster methods for electron attachment and ionization potential in fullerenes C60 and C70.

artículo científico publicado en 2014

Equation of motion coupled-cluster cumulant approach for intrinsic losses in x-ray spectra

artículo científico publicado en 2020

Exactness of Two-Body Cluster Expansions in Many-Body Quantum Theory

artículo científico publicado en 2003

Excitation Energies with Cost-Reduced Variant of the Active-Space EOMCCSDT Method: The EOMCCSDt-3̅ Approach

artículo científico publicado en 2013

Excitation energies through the locally renormalized equation-of-motion formalism: singles and doubles model

artículo científico publicado en 2006

Excited-state potential energy curves of CH+: a comparison of the EOMCCSDt and full EOMCCSDT results

artículo científico publicado en 2001

Extension of renormalized coupled-cluster methods including triple excitations to excited electronic states of open-shell molecules

artículo científico publicado en 2005

Extension of the method of moments of coupled-cluster equations to a multireference wave operator formalism

artículo científico publicado en 2001

Extension of the method of moments of coupled-cluster equations to excited states: The triples and quadruples corrections to the equation-of-motion coupled-cluster singles and doubles energies

artículo científico publicado en 2002

Extensive generalization of renormalized coupled-cluster methods

artículo científico publicado en 2005

Extensive regularization of the coupled cluster methods based on the generating functional formalism: application to gas-phase benchmarks and to the SN2 reaction of CHCl3 and OH- in water

artículo científico publicado en 2009

GPU-Based Implementations of the Noniterative Regularized-CCSD(T) Corrections: Applications to Strongly Correlated Systems

artículo científico publicado en 2011

Generating functionals based formulation of the method of moments of coupled cluster equations

artículo científico publicado en 2009

Green's Function Coupled-Cluster Approach: Simulating Photoelectron Spectra for Realistic Molecular Systems

artículo científico publicado en 2018

Green's function coupled cluster simulation of the near-valence ionizations of DNA-fragments

scientific article published on 01 January 2020

Highly Efficient and Scalable Compound Decomposition of Two-Electron Integral Tensor and Its Application in Coupled Cluster Calculations

artículo científico publicado en 2017

Hybrid coupled cluster and molecular dynamics approach: application to the excitation spectrum of cytosine in the native DNA environment

artículo científico publicado en 2006

Implementation of the locally renormalized CCSD(T) approaches for arbitrary reference function

artículo científico publicado en 2005

In Search of the Relationship between Multiple Solutions Characterizing Coupled-Cluster Theories

artículo científico publicado en 2000

Iterative universal state selective correction for the Brillouin-Wigner multireference coupled-cluster theory.

artículo científico publicado en 2015

Linear response coupled cluster singles and doubles approach with modified spectral resolution of the similarity transformed Hamiltonian

artículo científico publicado en 2007

Method of Moments of Coupled-Cluster Equations: A New Theoretical Framework for Designing "Black-Box" Approaches for Molecular Potential Energy Surfaces

artículo científico publicado en 2002

Method of Moments of Coupled-Cluster Equations: Externally Corrected Approaches Employing Configuration Interaction Wave Functions

artículo científico publicado en 2002

Method of moments of coupled-cluster equations: The quasivariational and quadratic approximations

artículo científico publicado en 2003

Modeling Excited States in TiO2 Nanoparticles: On the Accuracy of a TD-DFT Based Description

artículo científico publicado en 2014

NWChem: Past, present, and future

artículo científico publicado en 2020

Nested variant of the method of moments of coupled cluster equations for vertical excitation energies and excited-state potential energy surfaces

artículo científico publicado en 2009

New Alternatives for Accurate Electronic Structure Calculations of Potential Energy Surfaces Involving Bond Breaking

artículo científico publicado en 2007

New Alternatives for Electronic Structure Calculations: Renormalized, Extended, and Generalized Coupled-Cluster Theories

artículo científico publicado en 2003

New coupled-cluster methods with singles, doubles, and noniterative triples for high accuracy calculations of excited electronic states

artículo científico publicado en 2004

New type of noniterative energy corrections for excited electronic states: Extension of the method of moments of coupled-cluster equations to the equation-of-motion coupled-cluster formalism

artículo científico publicado en 2001

Non-iterative coupled-cluster methods employing multi-reference perturbation theory wave functions

artículo científico publicado en 2006

Noniterative Multireference Coupled Cluster Methods on Heterogeneous CPU-GPU Systems.

artículo científico publicado en 2013

Observation of a remarkable temperature effect in the hydrogen bonding structure and dynamics of the CN(-)(H2O) cluster

artículo científico publicado en 2009

On the electronically excited states of uracil

artículo científico publicado en 2008

Optimization of the Coupled Cluster Implementation in NWChem on Petascale Parallel Architectures

artículo científico publicado en 2014

Parallel Implementation of Multireference Coupled-Cluster Theories Based on the Reference-Level Parallelism

artículo científico publicado en 2012

Parallel computation of coupled-cluster hyperpolarizabilities.

artículo científico publicado en 2009

Perturbative universal state-selective correction for state-specific multi-reference coupled cluster methods.

artículo científico publicado en 2016

Probing microhydration effect on the electronic structure of the GFP chromophore anion: Photoelectron spectroscopy and theoretical investigations

artículo científico publicado en 2015

Quantum simulations employing connected moments expansions

artículo científico publicado en 2020

Quantum simulations of excited states with active-space downfolded Hamiltonians

scientific article published on 01 December 2019

Real-Time Coupled-Cluster Approach for the Cumulant Green's Function

artículo científico publicado en 2020

Real-Time Equation-of-Motion CCSD Cumulant Green’s Function

artículo científico publicado en 2022

Recent advances in electronic structure theory: Method of moments of coupled-cluster equations and renormalized coupled-cluster approaches

artículo científico publicado en 2002

Recent developments in the general atomic and molecular electronic structure system

scientific article published on 01 April 2020

Reliable modeling of the electronic spectra of realistic uranium complexes.

artículo científico publicado en 2013

Renormalized CCSD(T) and CCSD(TQ) approaches: Dissociation of the N2 triple bond

artículo científico publicado en 2000

Renormalized Coupled-Cluster Calculations of Reactive Potential Energy Surfaces: The BeFH System†

artículo científico publicado en 2004

Renormalized coupled-cluster calculations of reactive potential energy surfaces: A comparison of the CCSD(T), renormalized CCSD(T), and full configuration interaction results for the collinear BeFH system

artículo científico publicado en 2002

Sign Learning Kink-based (SiLK) Quantum Monte Carlo for molecular systems. ⬇️

artículo científico publicado en 2016

Sub-system quantum dynamics using coupled cluster downfolding techniques

artículo científico publicado en 2020

The Electronic Structure and Vibrational Spectrum oftrans-HNOO†

artículo científico publicado en 2004

The State-Universal Multi-Reference Coupled-Cluster Theory: An Overview of Some Recent Advances

artículo científico publicado en 2002

The active-space equation-of-motion coupled-cluster methods for excited electronic states: Full EOMCCSDt

The active-space equation-of-motion coupled-cluster methods for excited electronic states: The EOMCCSDt approach

artículo científico publicado en 2000

The method of moments of coupled-cluster equations and the renormalized CCSD[T], CCSD(T), CCSD(TQ), and CCSDT(Q) approaches

Toward Quantum Computing for High-Energy Excited States in Molecular Systems: Quantum Phase Estimations of Core-Level States

artículo científico publicado en 2020

Toward enabling large-scale open-shell equation-of-motion coupled cluster calculations: triplet states of β-carotene.

artículo científico publicado en 2014

Utilizing high performance computing for chemistry: parallel computational chemistry.

artículo científico publicado en 2010

Variational quantum eigensolver for approximate diagonalization of downfolded Hamiltonians using generalized unitary coupled cluster ansatz

artículo científico publicado en 2021

Where Does the Planar-to-Nonplanar Turnover Occur in Small Gold Clusters?

artículo científico publicado en 2005

Lista de obras de

A comparison of the renormalized and active-space coupled-cluster methods: Potential energy curves of BH and F2

A universal state-selective approach to multireference coupled-cluster non-iterative corrections ⬇️

Active-space completely-renormalized equation-of-motion coupled-cluster formalism: Excited-state studies of green fluorescent protein, free-base porphyrin, and oligoporphyrin dimer.

Active-space coupled-cluster study of electronic states of Be3.

Application of high-level iterative coupled-cluster methods to the cytosine molecule

Approximate Green's Function Coupled Cluster Method Employing Effective Dimension Reduction

Automated derivation and parallel computer implementation of renormalized and active-space coupled-cluster methods

Benchmarking the Fundamental Electronic Properties of small TiO2 Nanoclusters by GW and Coupled Cluster Theory Calculations

Bridging single and multireference coupled cluster theories with universal state selective formalism

Can ordinary single-reference coupled-cluster methods describe potential energy surfaces with nearly spectroscopic accuracy? The renormalized coupled-cluster study of the vibrational spectrum of HF

Combined quantum-mechanical molecular mechanics calculations with NWChem and AMBER: Excited state properties of green fluorescent protein chromophore analogue in aqueous solution.

Communication: Application of state-specific multireference coupled cluster methods to core-level excitations.

Comparison of low-order multireference many-body perturbation theories

Complete set of solutions of multireference coupled-cluster equations: The state-universal formalism

Coupled Cluster Studies of Ionization Potentials and Electron Affinities of Single-Walled Carbon Nanotubes

Coupled cluster Green function: Model involving single and double excitations

Coupled cluster calculations on TiO2 nanoclusters

Coupled-cluster dynamic polarizabilities including triple excitations

Downfolding of many-body Hamiltonians using active-space models: Extension of the sub-system embedding sub-algebras approach to unitary coupled cluster formalisms

Dynamic polarizabilities of polyaromatic hydrocarbons using coupled-cluster linear response theory

EOMCC, MRPT, and TDDFT studies of charge transfer processes in mixed-valence compounds: application to the spiro molecule

Efficient computer implementation of the renormalized coupled-cluster methods: The R-CCSD[T], R-CCSD(T), CR-CCSD[T], and CR-CCSD(T) approaches

Electronic Structure and Stability of [B12X12]2- (X = F-At): A Combined Photoelectron Spectroscopic and Theoretical Study.

Electronic π-to-π* Excitations of Rhodamine Dyes Exhibit a Time-Dependent Kohn-Sham Theory "Cyanine Problem"

Enabling Scalable VQE Simulation on Leading HPC Systems

Equation of motion coupled cluster methods for electron attachment and ionization potential in fullerenes C60 and C70.

Equation of motion coupled-cluster cumulant approach for intrinsic losses in x-ray spectra

Exactness of Two-Body Cluster Expansions in Many-Body Quantum Theory

Excitation Energies with Cost-Reduced Variant of the Active-Space EOMCCSDT Method: The EOMCCSDt-3̅ Approach

Excitation energies through the locally renormalized equation-of-motion formalism: singles and doubles model

Excited-state potential energy curves of CH+: a comparison of the EOMCCSDt and full EOMCCSDT results

Extension of renormalized coupled-cluster methods including triple excitations to excited electronic states of open-shell molecules

Extension of the method of moments of coupled-cluster equations to a multireference wave operator formalism

Extension of the method of moments of coupled-cluster equations to excited states: The triples and quadruples corrections to the equation-of-motion coupled-cluster singles and doubles energies

Extensive generalization of renormalized coupled-cluster methods

Extensive regularization of the coupled cluster methods based on the generating functional formalism: application to gas-phase benchmarks and to the SN2 reaction of CHCl3 and OH- in water

GPU-Based Implementations of the Noniterative Regularized-CCSD(T) Corrections: Applications to Strongly Correlated Systems

Generating functionals based formulation of the method of moments of coupled cluster equations

Green's Function Coupled-Cluster Approach: Simulating Photoelectron Spectra for Realistic Molecular Systems

Green's function coupled cluster simulation of the near-valence ionizations of DNA-fragments

Highly Efficient and Scalable Compound Decomposition of Two-Electron Integral Tensor and Its Application in Coupled Cluster Calculations

Hybrid coupled cluster and molecular dynamics approach: application to the excitation spectrum of cytosine in the native DNA environment

Implementation of the locally renormalized CCSD(T) approaches for arbitrary reference function

In Search of the Relationship between Multiple Solutions Characterizing Coupled-Cluster Theories

Iterative universal state selective correction for the Brillouin-Wigner multireference coupled-cluster theory.

Linear response coupled cluster singles and doubles approach with modified spectral resolution of the similarity transformed Hamiltonian

Method of Moments of Coupled-Cluster Equations: A New Theoretical Framework for Designing "Black-Box" Approaches for Molecular Potential Energy Surfaces

Method of Moments of Coupled-Cluster Equations: Externally Corrected Approaches Employing Configuration Interaction Wave Functions

Method of moments of coupled-cluster equations: The quasivariational and quadratic approximations

Modeling Excited States in TiO2 Nanoparticles: On the Accuracy of a TD-DFT Based Description

NWChem: Past, present, and future

Nested variant of the method of moments of coupled cluster equations for vertical excitation energies and excited-state potential energy surfaces

New Alternatives for Accurate Electronic Structure Calculations of Potential Energy Surfaces Involving Bond Breaking

New Alternatives for Electronic Structure Calculations: Renormalized, Extended, and Generalized Coupled-Cluster Theories

New coupled-cluster methods with singles, doubles, and noniterative triples for high accuracy calculations of excited electronic states

New type of noniterative energy corrections for excited electronic states: Extension of the method of moments of coupled-cluster equations to the equation-of-motion coupled-cluster formalism

Non-iterative coupled-cluster methods employing multi-reference perturbation theory wave functions

Noniterative Multireference Coupled Cluster Methods on Heterogeneous CPU-GPU Systems.

Observation of a remarkable temperature effect in the hydrogen bonding structure and dynamics of the CN(-)(H2O) cluster

On the electronically excited states of uracil

Optimization of the Coupled Cluster Implementation in NWChem on Petascale Parallel Architectures

Parallel Implementation of Multireference Coupled-Cluster Theories Based on the Reference-Level Parallelism

Parallel computation of coupled-cluster hyperpolarizabilities.

Perturbative universal state-selective correction for state-specific multi-reference coupled cluster methods.

Probing microhydration effect on the electronic structure of the GFP chromophore anion: Photoelectron spectroscopy and theoretical investigations

Quantum simulations employing connected moments expansions

Quantum simulations of excited states with active-space downfolded Hamiltonians

Real-Time Coupled-Cluster Approach for the Cumulant Green's Function

Real-Time Equation-of-Motion CCSD Cumulant Green’s Function

Recent advances in electronic structure theory: Method of moments of coupled-cluster equations and renormalized coupled-cluster approaches

Recent developments in the general atomic and molecular electronic structure system

Reliable modeling of the electronic spectra of realistic uranium complexes.

Renormalized CCSD(T) and CCSD(TQ) approaches: Dissociation of the N2 triple bond

Renormalized Coupled-Cluster Calculations of Reactive Potential Energy Surfaces: The BeFH System†

Renormalized coupled-cluster calculations of reactive potential energy surfaces: A comparison of the CCSD(T), renormalized CCSD(T), and full configuration interaction results for the collinear BeFH system

Sign Learning Kink-based (SiLK) Quantum Monte Carlo for molecular systems. ⬇️

Sub-system quantum dynamics using coupled cluster downfolding techniques

The Electronic Structure and Vibrational Spectrum oftrans-HNOO†

The State-Universal Multi-Reference Coupled-Cluster Theory: An Overview of Some Recent Advances