List of works - Joonho Lee

<tt>ipie</tt>: A Python-Based Auxiliary-Field Quantum Monte Carlo Program with Flexibility and Efficiency on CPUs and GPUs

scientific article published in 2022

A Localized-Orbital Energy Evaluation for Auxiliary-Field Quantum Monte Carlo

scientific article published on 04 May 2022

A non-perturbative pairwise-additive analysis of charge transfer contributions to intermolecular interaction energies

scientific article published on 23 December 2020

Compressing Many-Body Fermion Operators under Unitary Constraints

scientific article published on 15 February 2022

Coupled-Cluster Valence-Bond Singles and Doubles for Strongly Correlated Systems: Block-Tensor Based Implementation and Application to Oligoacenes

scientific article published on 10 January 2017

Energy Decomposition Analysis for Interactions of Radicals: Theory and Implementation at the MP2 Level with Application to Hydration of Halogenated Benzene Cations and Complexes between CO2-· and Pyridine and Imidazole

scientific article published on 29 October 2019

Excited states via coupled cluster theory without equation-of-motion methods: Seeking higher roots with application to doubly excited states and double core hole states

scientific article published on 01 December 2019

Exploring the Limits of Second- and Third-Order Møller–Plesset Perturbation Theories for Noncovalent Interactions: Revisiting MP2.5 and Assessing the Importance of Regularization and Reference Orbitals

scientific article published on 12 August 2021

Generalized Unitary Coupled Cluster Wave functions for Quantum Computation

scientific article published on 17 December 2018

Making many-body interactions nearly pairwise additive: The polarized many-body expansion approach

scientific article published on 01 November 2019

Molecular Mechanics Simulations and Improved Tight-Binding Hamiltonians for Artificial Light Harvesting Systems: Predicting Geometric Distributions, Disorder, and Spectroscopy of Chromophores in a Protein Environment

scientific article published on 17 December 2018

Near-exact nuclear gradients of complete active space self-consistent field wave functions

scientific article published in 2022

Open-shell coupled-cluster valence-bond theory augmented with an independent amplitude approximation for three-pair correlations: Application to a model oxygen-evolving complex and single molecular magnet

scientific article published on 01 December 2018

Polishing the Gold Standard: The Role of Orbital Choice in CCSD(T) Vibrational Frequency Prediction

scientific article published on 06 January 2021

QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo

scientific article published on 01 May 2020

Regularized Orbital-Optimized Second-Order Møller-Plesset Perturbation Theory: A Reliable Fifth-Order-Scaling Electron Correlation Model with Orbital Energy Dependent Regularizers

scientific article published on 31 August 2018

Spectral Functions from Auxiliary-Field Quantum Monte Carlo without Analytic Continuation: The Extended Koopmans’ Theorem Approach

scientific article published on 13 May 2021

Stochastic resolution-of-the-identity auxiliary-field quantum Monte Carlo: Scaling reduction without overhead

scientific article published on 01 July 2020

Systematically Improvable Tensor Hypercontraction: Interpolative Separable Density-Fitting for Molecules Applied to Exact Exchange, Second- and Third-Order Møller-Plesset Perturbation Theory

scientific article published on 19 December 2019

The performance of phaseless auxiliary-field quantum Monte Carlo on the ground state electronic energy of benzene

scientific article published on 01 September 2020

Third-Order Møller-Plesset Perturbation Theory Made Useful? Choice of Orbitals and Scaling Greatly Improves Accuracy for Thermochemistry, Kinetics, and Intermolecular Interactions

scientific article published on 12 July 2019

Two single-reference approaches to singlet biradicaloid problems: Complex, restricted orbitals and approximate spin-projection combined with regularized orbital-optimized Møller-Plesset perturbation theory

scientific article published on 01 June 2019

List of works by Joonho Lee