K. Kowalski

Sriram Krishnamoorthy, Vinod Tipparaju, Edoardo Aprà, 2011, 2011 International Conference for High Performance Computing, Networking, Storage and Analysis (SC).

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

Marat Valiev, Karol Kowalski, K. Kowalski, 2006, The Journal of chemical physics.

Triple Excitations in Green's Function Coupled Cluster Solver for Studies of Strongly Correlated Systems in the Framework of Self-Energy Embedding Theory.

B. Peng, K. Kowalski, D. Zgid, 2022, The journal of physical chemistry letters.

GFCCLib: Scalable and efficient coupled-cluster Green's function library for accurately tackling many-body electronic structure problems

S. Krishnamoorthy, B. Peng, K. Kowalski, 2020, Comput. Phys. Commun..

Properties of advanced coupled-cluster Green's function

B. Peng, K. Kowalski, 2018 .

Coupled-cluster representation of Green function employing modified spectral resolutions of similarity transformed Hamiltonians.

K. Kowalski, K. Bhaskaran-Nair, W. Shelton, 2014, The Journal of chemical physics.

Physical and mathematical content of coupled-cluster equations. II. On the origin of irregular solutions and their elimination via symmetry adaptation

K. Kowalski, K. Jankowski, 1999 .

Multiple solutions of the single-reference coupled-cluster equations. II. Alternative reference states

K. Kowalski, P. Jankowski, K. Jankowski, 1995 .

Multiple solutions of the single-reference coupled-cluster equations. I: H4 model revisited

K. Kowalski, P. Jankowski, K. Jankowski, 1994 .

Coupled cluster Green's function: Past, present, and future

Nicholas P. Bauman, B. Peng, K. Kowalski, 2021, Annual Reports in Computational Chemistry.

Q# and NWChem: Tools for Scalable Quantum Chemistry on Quantum Computers pdf

Martin Rötteler, Eric J. Bylaska, Sriram Krishnamoorthy, 2019, ArXiv.

Variational quantum solver employing the PDS energy functional

B. Peng, K. Kowalski, 2021, Quantum.

Quantum simulations employing connected moments expansions.

B. Peng, K. Kowalski, 2020, The Journal of chemical physics.

Quantum simulations of excited states with active-space downfolded Hamiltonians.

Nicholas P. Bauman, K. Kowalski, G. Low, 2019, The Journal of chemical physics.

Massively parallel quantum chemical density matrix renormalization group method

K. Kowalski, S. Xantheas, L. Veis, 2020, J. Comput. Chem..

Excitons in Potassium Bromide: A Study using Embedded Time-dependent Density Functional Theory and Equation-of-Motion Coupled Cluster Methods

K. Kowalski, W. Hess, N. Govind, 2009 .

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

P. Piecuch, K. Kowalski, 2002 .

Hybrid quantum-classical approach for coupled-cluster Green's function theory

B. Peng, K. Kowalski, S. Johnston, 2021, Quantum.

Sub-system quantum dynamics using coupled cluster downfolding techniques.

Nicholas P. Bauman, K. Kowalski, N. Bauman, 2020, The Journal of chemical physics.

Coupled Cluster Green's function formulations based on the effective Hamiltonians

Nicholas P. Bauman, Bo Peng, B. Peng, 2019, Molecular Physics.

Towards Complete Solutions to Systems of Nonlinear Equations of Many-Electron Theories

Karol Kowalski, K. Kowalski, K. Jankowski, 1998 .

Non-iterative corrections to extended coupled-cluster energies employing the generalized method of moments of coupled-cluster equations

K. Kowalski, P. Fan, Piotr Piecuch *, 2005 .

NWChem: scalable parallel computational chemistry

H.J.J. van Dam, W.A. de Jong, E. Bylaska, 2011 .

Exactness of two-body cluster expansions in many-body quantum theory.

Karol Kowalski, Piotr Piecuch, P. Piecuch, 2003, Physical review letters.

Comparison of low-order multireference many-body perturbation theories.

P. Surján, P. Piecuch, K. Kowalski, 2005, The Journal of chemical physics.

Quantum Solvers for Plane-Wave Hamiltonians: Abridging Virtual Spaces Through the Optimization of Pairwise Correlations

Nicholas P. Bauman, K. Kowalski, E. Bylaska, 2020, Frontiers in Chemistry.

Describing Excited State Relaxation and Localization in TiO2 Nanoparticles Using TD-DFT.

K. Kowalski, H. V. van Dam, S. Shevlin, 2014, Journal of chemical theory and computation.

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

K. Kowalski, S. Shevlin, S. Woodley, 2014, Journal of chemical theory and computation.

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

Karol Kowalski, Ivan Hubač, Jiří Pittner, 2015, The Journal of chemical physics.

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

Mark Jarrell, Karol Kowalski, Juana Moreno, 2014, The Journal of chemical physics.

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

B. Peng, K. Kowalski, J. Rehr, 2020, Journal of Chemical Theory and Computation.

Resource Efficient Chemistry on Quantum Computers with the Variational Quantum Eigensolver and The Double Unitary Coupled-Cluster Approach.

Nicholas P. Bauman, K. Kowalski, W. D. de Jong, 2020, Journal of chemical theory and computation.

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

K. Kowalski, M. J. van Setten, M. Zwijnenburg, 2017, Journal of chemical theory and computation.

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

J. Hammond, B. Peng, K. Kowalski, 2017, The journal of physical chemistry. A.

Perturbative Coupled‐Cluster Methods on Graphics Processing Units: Single‐ and Multi‐Reference Formulations

Sriram Krishnamoorthy, Antonino Tumeo, Oreste Villa, 2016 .

Theoretical studies of the global minima and polarizabilities of small lithium clusters

Eric J. Bylaska, Jeff R. Hammond, Hubertus J. J. van Dam, 2016 .

Charge-Transfer Versus Charge-Transfer-Like Excitations Revisited.

Haitao Sun, Karol Kowalski, Niranjan Govind, 2015, Journal of chemical theory and computation.

High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation.

Jan P. Unsleber, M. Troyer, B. Peng, 2022, The Journal of chemical physics.

Coupled cluster calculations on TiO2 nanoclusters.

K. Kowalski, M. Zwijnenburg, Han-Shi Hu, 2013, The Journal of chemical physics.

Parallel computation of coupled-cluster hyperpolarizabilities.

Karol Kowalski, J. Hammond, K. Kowalski, 2009, The Journal of chemical physics.

EQC: ensembled quantum computing for variational quantum algorithms

Nathan A. Baker, Bo Peng, K. Kowalski, 2021, ISCA.

Dimensionality reduction of the many-body problem using coupled-cluster subsystem flow equations: Classical and quantum computing perspective

K. Kowalski, 2021, Physical Review A.

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

P. Piecuch, K. Kowalski, M. Lodriguito, 2006 .

New classes of non-iterative energy corrections to multi-reference coupled-cluster energies

Karol Kowalski, K. Kowalski, Piotr Piecuch *, 2004 .

Extensive generalization of renormalized coupled-cluster methods.

Karol Kowalski, Piotr Piecuch, P. Piecuch, 2005, The Journal of chemical physics.

Physical and mathematical content of coupled–cluster equations: Correspondence between coupled–cluster and configuration–interaction solutions

K. Kowalski, K. Jankowski, 1999 .

Model study of the impact of orbital choice on the accuracy of coupled‐cluster energies. I. Single‐reference‐state formulation

K. Kowalski, K. Jankowski, J. Wasilewski, 1998 .

Applicability of single-reference coupled-cluster methods to excited states. A model study

K. Kowalski, P. Jankowski, J. Jankowski, 1994 .

Mapping Arbitrarily Sparse Two-Body Interactions on One-Dimensional Quantum Circuits

Sriram Krishnamoorthy, Mahantesh Halappanavar, Alex Pothen, 2019, 2019 IEEE 26th International Conference on High Performance Computing, Data, and Analytics (HiPC).

The Electronic Structure and Vibrational Spectrum of trans-HNOO

W. D. Allen, Steven A. Spronk, R. L. Dekock, 2004 .

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.

Marat Valiev, Karol Kowalski, K. Kowalski, 2009, The Journal of chemical physics.

High-level ab initio calculations on the NiO2 system

M. Hoffmann, K. Kowalski, Y. Khait, 2006 .

Accurate dipole polarizabilities for water clusters n=2-12 at the coupled-cluster level of theory and benchmarking of various density functionals.

Jeff R. Hammond, Karol Kowalski, Sotiris S. Xantheas, 2009, The Journal of chemical physics.

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

Kalyana Chadalavada, Edoardo Aprà, Karol Kowalski, 2014, Journal of chemical theory and computation.

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

P. Piecuch, K. Kowalski, I. Pimienta, 2003 .

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

S. Kucharski, P. Piecuch, K. Kowalski, 2001 .

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

K. Kowalski, N. Govind, J. Pittner, 2012, The Journal of chemical physics.

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

P. Piecuch, K. Kowalski, 2001 .

Real-Time Equation-of-Motion CCSD Cumulant Green's Function.

B. Peng, K. Kowalski, J. Rehr, 2022, Journal of Chemical Theory and Computation.

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

B. Peng, K. Kowalski, J. Rehr, 2020, The Journal of chemical physics.

Efficient Implementation of Many-Body Quantum Chemical Methods on the Intel® Xeon Phi Coprocessor

Michael Klemm, Edoardo Aprà, Karol Kowalski, 2014, SC14: International Conference for High Performance Computing, Networking, Storage and Analysis.

Noniterative corrections to equation‐of‐motion coupled‐cluster excited state energies based on the reduced method of moments of coupled cluster equations

Marat Valiev, Karol Kowalski, K. Kowalski, 2008 .

TAMM: Tensor Algebra for Many-body Methods

Erdal Mutlu, S. Krishnamoorthy, B. Peng, 2022, ArXiv.

Toward generalized tensor algebra for ab initio quantum chemistry methods

Sriram Krishnamoorthy, Erdal Mutlu, Karol Kowalski, 2019, ARRAY@PLDI.

NWChem: Quantum Chemistry Simulations at Scale

Michael Klemm, Jeff R. Hammond, Edoardo Aprà, 2015 .

POSTER: Utilizing dataflow-based execution for coupled cluster methods

Thomas Hérault, George Bosilca, Jack J. Dongarra, 2014, 2014 IEEE International Conference on Cluster Computing (CLUSTER).

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

Karol Kowalski, Kiran Bhaskaran-Nair, K. Kowalski, 2013, The Journal of chemical physics.

Towards large-scale calculations with State-Specific Multireference Coupled Cluster methods: Studies on dodecane, naphthynes, and polycarbenes

K. Kowalski, H. V. Dam, J. Pittner, 2012 .

Optimizing tensor contraction expressions for hybrid CPU-GPU execution

Sriram Krishnamoorthy, Gagan Agrawal, Oreste Villa, 2013, Cluster Computing.

Advances in Scalable Computational Chemistry: NWChem

N. Govind, K. Kowalski, T. P. Straatsma, 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.

V. Tipparaju, V. Tipparaju, S. Krishnamoorthy, 2011, Journal of chemical theory and computation.

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

Karol Kowalski, K. Kowalski, 2011, The Journal of chemical physics.

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

Sriram Krishnamoorthy, Oreste Villa, Wenjing Ma, 2011, Journal of chemical theory and computation.

Acceleration of Streamed Tensor Contraction Expressions on GPGPU-Based Clusters

Sriram Krishnamoorthy, Oreste Villa, Wenjing Ma, 2010, 2010 IEEE International Conference on Cluster Computing.

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

Sriram Krishnamoorthy, Oreste Villa, Karol Kowalski, 2010, The Journal of chemical physics.

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

Karol Kowalski, K. Kowalski, P. Fan, 2009, The Journal of chemical physics.

Structure of Low-Lying Excited States of Guanine in DNA and Solution: Combined Molecular Mechanics and High-Level Coupled Cluster Studies

K. Kowalski, M. Valiev, 2007 .

Multiscale dynamical framework for high-level calculations of finite temperature ground and excited state properties

K. Kowalski, M. Valiev, 2006 .

Noniterative inclusion of the triply and quadruply excited clusters: The locally renormalized perspective

K. Kowalski, W. A. Jong, 2006 .

Locally renormalized coupled-cluster equations for singly and doubly excited clusters

K. Kowalski, 2006 .

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

P. Piecuch, K. Kowalski, S. Hirata, 2005, The Journal of chemical physics.

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

K. Kowalski, 2005, Journal of Chemical Physics.

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

P. Piecuch, K. Kowalski, M. Mcguire, 2002 .

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

Karol Kowalski, Piotr Piecuch, P. Piecuch, 2002 .

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.

Nicholas P. Bauman, Erdal Mutlu, B. Peng, 2023, Journal of chemical theory and computation.

Equation-of-Motion Coupled-Cluster Cumulant Green’s Function for Excited States and X-Ray Spectra

B. Peng, K. Kowalski, J. Rehr, 2021, Frontiers in Chemistry.

Fluorescence of PRODAN in water: A computational QM/MM MD study

K. Kowalski, J. Pittner, L. Cwiklik, 2014 .

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

Edoardo Aprà, Karol Kowalski, Jiří Pittner, 2012, Journal of chemical theory and computation.

Universal state-selective corrections to multi-reference coupled-cluster theories with single and double excitations.

Karol Kowalski, Jiří Pittner, Hubertus J J van Dam, 2012, The Journal of chemical physics.

Visible Light Absorption of N-Doped TiO2 Rutile Using (LR/RT)-TDDFT and Active Space EOMCCSD Calculations

A. Andersen, K. Kowalski, N. Govind, 2011 .

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

A. Laubereau, Lai‐Sheng Wang, K. Kowalski, 2009, The journal of physical chemistry. A.

Editorial: Quantum Information and Quantum Computing for Chemical Systems

S. Kais, K. Kowalski, Jiangfeng Du, 2021, Frontiers in Physics.

Hybrid approach for free energy calculations with high-level methods: application to the SN2 reaction of CHCl3 and OH- in water.

Marat Valiev, Michel Dupuis, Karol Kowalski, 2007, The Journal of chemical physics.

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

Karol Kowalski, Piotr Piecuch, P. Piecuch, 2000 .

Quantum algorithms for generator coordinate methods

Bo Peng, K. Kowalski, N. Wiebe, 2022, Physical Review Research.

TAMM: Tensor Algebra for Many-body Methods

Nicholas P. Bauman, Erdal Mutlu, S. Krishnamoorthy, 2022, Journal of Chemical Physics.

Quantum Simulation of Boson-Related Hamiltonians: Techniques, Effective Hamiltonian Construction, and Error Analysis

Bo Peng, K. Kowalski, G. Low, 2023, 2307.06580.

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

P. Piecuch, K. Kowalski, I. Pimienta, 2002 .

Optimizing the Four-Index Integral Transform Using Data Movement Lower Bounds Analysis

Sriram Krishnamoorthy, P. Sadayappan, Fabrice Rastello, 2017, PPoPP.

NWChem: Recent and Ongoing Developments.

Nicholas P. Bauman, J. Hammond, B. Peng, 2023, Journal of chemical theory and computation.

Approximate coupled cluster methods based on a split-amplitude strategy

K. Kowalski, K. Jankowski, 1996 .

Quantum Information Science and Technology for Nuclear Physics. Input into U.S. Long-Range Planning, 2023

Jesse R. Stryker, Glenn G. Young, K. Kowalski, 2023, 2303.00113.

Electronic π‐to‐π* Excitations of Rhodamine Dyes Exhibit a Time‐Dependent Kohn–Sham Theory “Cyanine Problem”

K. Kowalski, J. Autschbach, Barry Moore, 2017, ChemistryOpen.

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

Andreas W. Götz, Ross C. Walker, Marat Valiev, 2017, J. Comput. Chem..

Excitation energies of zinc porphyrin in aqueous solution using long-range corrected time-dependent density functional theory.

Marat Valiev, Karol Kowalski, Niranjan Govind, 2009, The journal of physical chemistry. A.

Massively parallel implementation of the multireference Brillouin–Wigner CCSD method

Sriram Krishnamoorthy, Hubertus J. J. van Dam, Karol Kowalski, 2011 .

Charge-Transfer Versus Charge-Transfer-Like Excitations Revisited.

K. Kowalski, N. Govind, Haitao Sun, 2015, Journal of chemical theory and computation.

TAMM: Tensor Algebra for Many-body Methods

Nicholas P. Bauman, Erdal Mutlu, S. Krishnamoorthy, 2022, The Journal of chemical physics.

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

Nathan A. Baker, Nicholas P. Bauman, S. Krishnamoorthy, 2020, Journal of chemical theory and computation.

Complete set of solutions of the generalized Bloch equation

P. Piecuch, K. Kowalski, 2000 .

Reliable modeling of the electronic spectra of realistic uranium complexes.

K. Kowalski, N. Govind, W. D. de Jong, 2013, The Journal of chemical physics.

Application-Specific Fault Tolerance via Data Access Characterization

Sriram Krishnamoorthy, P. Sadayappan, Nawab Ali, 2011, Euro-Par.

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

S. Krishnamoorthy, K. Kowalski, H. V. van Dam, 2013, Journal of chemical theory and computation.