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List of works by Karol Kowalski

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 ⬇️

scientific article published on May 21, 2011

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

scientific article published in April 2010

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

scientific article published in August 2005

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

scientific article published on 28 May 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

scientific article published in 2005

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

scientific article published on 19 June 2017

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

scientific article published on May 28, 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

scientific article published in October 2001

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

scientific article published on 3 May 2017

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

scientific article published in November 2012

Comparison of low-order multireference many-body perturbation theories

scientific article published in April 2005

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

scientific article published on 10 April 2000

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

scientific article published on 19 January 2017

Coupled cluster Green function: Model involving single and double excitations

scientific article published in April 2016

Coupled cluster calculations on TiO2 nanoclusters

scientific article published in August 2013

Coupled-cluster dynamic polarizabilities including triple excitations

scientific article published in June 2008

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

scientific article published on 01 July 2019

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

scientific article published in October 2007

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

scientific article published on 26 August 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

scientific article published in December 2002

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

scientific article

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

scientific article

Enabling Scalable VQE Simulation on Leading HPC Systems

scientific article published on 10 November 2023

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

scientific article published in August 2014

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

scientific article published on 01 May 2020

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

scientific article

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

scientific article published on 17 October 2013

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

scientific article published in September 2006

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

scientific article published in October 2001

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

scientific article published in June 2005

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

scientific article published in July 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

scientific article published in May 2002

Extensive generalization of renormalized coupled-cluster methods

scientific article published on 15 February 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

scientific article published in December 2009

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

scientific article published on 11 April 2011

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

scientific article published in February 2009

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

scientific article published on 16 July 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

scientific article

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

scientific article published in December 2006

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

scientific article published in July 2005

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

scientific article published in October 2000

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

scientific article published in March 2015

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

scientific article published in October 2007

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

scientific article published on 14 August 2002

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

scientific article published on 31 May 2002

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

scientific article published on 8 August 2003

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

scientific article

NWChem: Past, present, and future

scientific article published on 01 May 2020

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

scientific article published in May 2009

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

scientific article published on 13 March 2007

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

scientific article published in 2003

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

scientific article published in January 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

scientific article published on 15 August 2001

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

scientific article published in October 2006

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

scientific article published on 19 March 2013

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

scientific article published in September 2009

On the electronically excited states of uracil

scientific article

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

scientific article published in October 2014

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

scientific article published in February 2012

Parallel computation of coupled-cluster hyperpolarizabilities.

scientific article published in May 2009

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

scientific article published in October 2016

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

scientific article published on December 2015

Quantum simulations employing connected moments expansions

scientific article published on 01 November 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

scientific article published on 28 October 2020

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

scientific article published on 14 February 2022

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

scientific article published in October 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.

scientific article

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

scientific article published on 8 October 2000

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

scientific article published in October 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

scientific article published on 22 August 2002

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

scientific article published in January 2016

Sub-system quantum dynamics using coupled cluster downfolding techniques

scientific article published on 01 June 2020

The Electronic Structure and Vibrational Spectrum oftrans-HNOO†

scientific article published in April 2004

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

scientific article published on 30 June 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

scientific article published on 15 November 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

scientific article published on 17 December 2020

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

scientific article published on 19 June 2014

Utilizing high performance computing for chemistry: parallel computational chemistry.

scientific article published on 08 June 2010

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

scientific article published in 2021

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

scientific article published in January 2005

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