B. Peng

发表

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

B. Peng, K. Kowalski, 2017, Journal of chemical theory and computation.

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.

Low-rank factorization of electron integral tensors and its application in electronic structure theory

B. Peng, K. Kowalski, 2017 .

Variational quantum solver employing the PDS free energy functional

B. Peng, K. Kowalski, 2021 .

Regularized and Renormalized Many-Body Techniques for Describing Correlated Molecular Systems: A Coupled-Cluster Perspective

B. Peng, K. Kowalski, J. Brabec, 2018 .

Mixed Cation FAxPEA1–xPbI3 with Enhanced Phase and Ambient Stability toward High‐Performance Perovskite Solar Cells

Liduo Wang, B. Peng, A. Jen, 2017 .

NWChem: Past, present, and future.

T. Straatsma, V. Tipparaju, J. Nieplocha, 2020, The Journal of chemical physics.

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

B. Peng, K. Kowalski, 2018, Journal of Chemical Theory and Computation.

From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape.

Jonathan M Waldrop, Edward F. Valeev, Jeffery S. Boschen, 2021, Chemical reviews.

Green's function coupled cluster formulations utilizing extended inner excitations.

B. Peng, K. Kowalski, 2018, The Journal of chemical physics.

Coupled-cluster Green's function: Analysis of properties originating in the exponential parametrization of the ground-state wave function

B. Peng, K. Kowalski, 2016 .

Scalable Heterogeneous Execution of a Coupled-Cluster Model with Perturbative Triples

S. Krishnamoorthy, P. Sadayappan, B. Peng, 2020, SC20: International Conference for High Performance Computing, Networking, Storage and Analysis.

TAMM: Tensor Algebra for Many-body Methods

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

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

Jan P Unsleber, M. Troyer, B. Peng, 2022, 2211.14688.

Energy-Specific Equation-of-Motion Coupled-Cluster Methods for High-Energy Excited States: Application to K-edge X-ray Absorption Spectroscopy.

Xiaosong Li, Bo Peng, Patrick J Lestrange, 2015, Journal of chemical theory and computation.

Effects of Crystallographic and Shape Anisotropies on Dopant-Carrier Exchange Interactions in Magnetic Semiconductor Quantum Dots

B. Peng, D. Gamelin, Xiaosong Li, 2014 .

NWChem: Past, present, and future.

Jeffery S. Boschen, Nicholas P. Bauman, T. Straatsma, 2020, The Journal of chemical physics.

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

S. Krishnamoorthy, B. Peng, K. Kowalski, 2019, The Journal of chemical physics.

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

Chao Yang, Karol Kowalski, Bo Peng, 2019, Journal of chemical theory and computation.

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 Green's function: Past, present, and future

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

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.

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

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

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

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

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.

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.

A Guided Self-Consistent-Field Method for Excited-State Wave Function Optimization: Applications to Ligand-Field Transitions in Transition-Metal Complexes.

B. Peng, B. V. Van Kuiken, Feizhi Ding, 2013, Journal of chemical theory and computation.

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.

TAMM: Tensor Algebra for Many-body Methods

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

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.

Density of States Guided Møller-Plesset Perturbation Theory.

Xiaosong Li, Michael J Frisch, Bo Peng, 2014, Journal of chemical theory and computation.

TAMM: Tensor Algebra for Many-body Methods

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

Theoretical Evaluation of Spin-Dependent Auger De-Excitation in Mn2+-Doped Semiconductor Nanocrystals

B. Peng, D. Gamelin, Xiaosong Li, 2012 .

NWChem: Recent and Ongoing Developments.

Nicholas P. Bauman, J. Hammond, B. Peng, 2023, 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.

Real-Time TDDFT Studies of Exciton Decay and Transfer in Silver Nanowire Arrays

B. Peng, Feizhi Ding, Xiaosong Li, 2015 .

The accuracies of effective interactions in downfolding coupled-cluster approaches for small-dimensionality active spaces.

Nicholas P. Bauman, B. Peng, Karol Kowalski, 2024, The Journal of chemical physics.

On the exact limit of the time-dependent coupled cluster ansatz and its approximations in the real-time equation-of-motion coupled cluster cumulant Green's function approach

B. Peng, J. Rehr, F. Vila, 2024, 2406.00989.

Real-time equation-of-motion CC cumulant and CC Green's function simulations of photoemission spectra of water and water dimer.

Nicholas P. Bauman, Erdal Mutlu, B. Peng, 2022, The Journal of chemical physics.

RT-EOM-CCSD Calculations of Inner and Outer Valence Ionization Energies and Spectral Functions.

B. Peng, J. Rehr, Karol Kowalski, 2024, Journal of chemical theory and computation.

Exploring the exact limits of the real-time equation-of-motion coupled cluster cumulant Green's functions

B. Peng, J. Rehr, F. Vila, 2024, 2406.00989.