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Towards a systematic assessment of errors in diffusion Monte Carlo calculations of semiconductors: Case study of zinc selenide and zinc oxide

The Journal of chemical physics, 2015-12, Vol.143 (22), p.224707-224707

2015

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A light weight regularization for wave function parameter gradients in quantum Monte Carlo

AIP advances, 2020-08, Vol.10 (8), p.085213-085213-6

2020

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Direct Comparison of Many-Body Methods for Realistic Electronic Hamiltonians

Physical review. X, 2020-02, Vol.10 (1), p.011041, Article 011041

2020

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Diffusion Monte Carlo Perspective on the Spin-State Energetics of [Fe(NCH)6]2

Journal of chemical theory and computation, 2016-09, Vol.12 (9), p.4233-4241

2016

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Computation of the correlated metal-insulator transition in vanadium dioxide from first principles

Physical review letters, 2015-05, Vol.114 (17), p.176401-176401, Article 176401

2015

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Energetics and dipole moment of transition metal monoxides by quantum Monte Carlo

The Journal of chemical physics, 2007-01, Vol.126 (3), p.034105-034105-5

2007

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Nanoscale studies of electric field effects on monolayer 1T′-WTe2

npj quantum materials, 2022-03, Vol.7 (1), p.1-6, Article 29

2022

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Hexagonal boron nitride and water interaction parameters

The Journal of chemical physics, 2016-04, Vol.144 (16), p.164118-164118

2016

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Discovering correlated fermions using quantum Monte Carlo

Reports on progress in physics, 2016-09, Vol.79 (9), p.094501-094501

2016

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Many-body electric multipole operators in extended systems

Physical review. B, 2019-12, Vol.100 (24), p.1, Article 245135

2019

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Quantification of electron correlation for approximate quantum calculations

The Journal of chemical physics, 2022-11, Vol.157 (19), p.194101-194101

2022

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Downfolding from ab initio to interacting model Hamiltonians: comprehensive analysis and benchmarking of the DFT+cRPA approach

npj computational materials, 2024-06, Vol.10 (1), p.129-12, Article 129

2024

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Non-orthogonal determinants in multi-Slater-Jastrow trial wave functions for fixed-node diffusion Monte Carlo

The Journal of chemical physics, 2018-12, Vol.149 (23), p.234104-234104

2018

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Quantum Monte Carlo for Ab Initio calculations of energy-relevant materials

International journal of quantum chemistry, 2014-01, Vol.114 (2), p.94-101

Wagner, Lucas K.

2014

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Phase stability and properties of manganese oxide polymorphs: Assessment and insights from diffusion Monte Carlo

Physical review. B, Condensed matter and materials physics, 2015-12, Vol.92 (23), Article 235209

2015

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Point-defect optical transitions and thermal ionization energies from quantum Monte Carlo methods: Application to the F -center defect in MgO

Physical review. B, Condensed matter and materials physics, 2013-04, Vol.87 (15), Article 155210

2013

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Excited states in variational Monte Carlo using a penalty method

The Journal of chemical physics, 2021-01, Vol.154 (3), p.034101-034101

2021

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Density-matrix based determination of low-energy model Hamiltonians from ab initio wavefunctions

The Journal of chemical physics, 2015-09, Vol.143 (10), p.102814-102814

2015

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Accurate barrier heights using diffusion Monte Carlo

The Journal of chemical physics, 2017-03, Vol.146 (12), p.124129-124129

2017

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Erratum: Computation of the Correlated Metal-Insulator Transition in Vanadium Dioxide from First Principles [Phys. Rev. Lett. 114, 176401 (2015)]

Physical review letters, 2018-02, Vol.120 (5), p.059901-059901, Article 059901

2018

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Types of single particle symmetry breaking in transition metal oxides due to electron correlation

The Journal of chemical physics, 2013-03, Vol.138 (9), p.094106-094106

Wagner, Lucas K

2013

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The interaction between hexagonal boron nitride and water from first principles

The Journal of chemical physics, 2015-06, Vol.142 (23), p.234702-234702

2015

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Diffusion Monte Carlo Perspective on the Spin-State Energetics of [Fe(NCH)6](2.)

Journal of chemical theory and computation, 2016-09, Vol.12 (9), p.4233-4241

2016

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Frontiers of stochastic electronic structure calculations

The Journal of chemical physics, 2021-05, Vol.154 (17), p.170401-170401

2021

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Identifying materials with charge–spin physics using charge–spin susceptibility computed from first principles

The Journal of chemical physics, 2020-08, Vol.153 (7), p.074105-074105

2020

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Towards a systematic assessment of errors in diffusion Monte Carlo calculations of semiconductors: Case study of zinc selenide and zinc oxide

A light weight regularization for wave function parameter gradients in quantum Monte Carlo

Direct Comparison of Many-Body Methods for Realistic Electronic Hamiltonians

Diffusion Monte Carlo Perspective on the Spin-State Energetics of [Fe(NCH)6]2

Computation of the correlated metal-insulator transition in vanadium dioxide from first principles

Energetics and dipole moment of transition metal monoxides by quantum Monte Carlo

Nanoscale studies of electric field effects on monolayer 1T′-WTe2

Hexagonal boron nitride and water interaction parameters

Discovering correlated fermions using quantum Monte Carlo

Many-body electric multipole operators in extended systems

Quantification of electron correlation for approximate quantum calculations

Downfolding from ab initio to interacting model Hamiltonians: comprehensive analysis and benchmarking of the DFT+cRPA approach

Non-orthogonal determinants in multi-Slater-Jastrow trial wave functions for fixed-node diffusion Monte Carlo

Quantum Monte Carlo for Ab Initio calculations of energy-relevant materials

Phase stability and properties of manganese oxide polymorphs: Assessment and insights from diffusion Monte Carlo

Point-defect optical transitions and thermal ionization energies from quantum Monte Carlo methods: Application to the F -center defect in MgO

Excited states in variational Monte Carlo using a penalty method

Density-matrix based determination of low-energy model Hamiltonians from ab initio wavefunctions

Accurate barrier heights using diffusion Monte Carlo

Erratum: Computation of the Correlated Metal-Insulator Transition in Vanadium Dioxide from First Principles [Phys. Rev. Lett. 114, 176401 (2015)]

Types of single particle symmetry breaking in transition metal oxides due to electron correlation

The interaction between hexagonal boron nitride and water from first principles

Diffusion Monte Carlo Perspective on the Spin-State Energetics of [Fe(NCH)6](2.)

Frontiers of stochastic electronic structure calculations

Identifying materials with charge–spin physics using charge–spin susceptibility computed from first principles

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