MM
Miguel A. Morales
cond-mat.mtrl-scicond-mat.str-elphysics.chem-phphysics.comp-phcond-mat.stat-mechcond-mat.mes-hallcond-mat.otherhigh pressurephysics.geo-phquantum Monte Carlo
On Valency
published · living versionsW_bt4dptrv·v1 · currentpublished
Static Response of the Strongly Coupled Electron Gas from Diffusion Monte Carlo
with Muhammed H. Güneş, Yubo Yang, Vitaly Gorelov, Matteo Gatti +2
1 version
W_2cfb5spj·v1published
Preprints & journals
48 papers in the corpus · 2007–2026Self-consistent vertex corrected GW with static and dynamic screening using tensor hypercontraction: Assessment of molecular charged excitations.42644545 · Wang, Munkhorgil, Wen, Ming, Pokhilko, Pavel et al.2026 · 0 citationsThe Journal of chemical physics. 2026;165(8)
AutoHF: a general Hartree-Fock solver utilizing direct energy minimization with automatic differentiation2607.14263v2 · Ryan Levy, Brandon Eskridge, Lukas Weber et al.2026 · 0 citationsarXiv
Importance of effective Coulomb interactions for in cuprates2606.21323v2 · Jaksa Vucicevi'c, Upendra Kumar, Chia-Nan Yeh et al.2026 · 0 citationsarXiv
Visualizing the impact of quenched disorder on 2D electron Wigner solids.42310451 · Ge, Zhehao, Smith, Conor, He, Zehao et al.2026 · 4 citationsNature. 2026;654(8120):902-908
Neural Network Discovery of Paired Wigner Crystals in Artificial Graphene2602.16798v1 · Conor Smith, Yubo Yang, Zhou-Quan Wan et al.2026 · 0 citationsarXiv
Engineering Hubbard models with gated two-dimensional moiré systems2508.13314v2 · Yiqi Yang, Yubo Yang, Miguel A. Morales et al.2025 · 0 citationsPhysical Review B 113, 035135 (2026)
Using Matrix-Free Tensor-Network Optimizations To Construct a Reduced-Scaling and Robust Second-Order Mo̷ller-Plesset Theory.40467452 · Pierce, Karl, Morales, Miguel2025 · 3 citationsJournal of chemical theory and computation. 2025;21(12):5952-5964
Using Matrix-Free Tensor-Network Optimizations to Construct a Reduced-Scaling and Robust Second-Order Møller-Plesset Theory2502.17683v2 · Karl Pierce, Miguel Morales2025 · 0 citationsarXiv
Phaseless Auxiliary-Field Quantum Monte Carlo Method for Cavity-QED Matter Systems.39823201 · Weber, Lukas, Dos Anjos Cunha, Leonardo, Morales, Miguel A et al.2025 · 8 citationsJournal of chemical theory and computation. 2025;21(6):2909-2917
The two-dimensional homogeneous electron gas with symmetric dual-gate screening: exchange-correlation functional and other ground-state properties2410.07445v2 · Yiqi Yang, Yubo Yang, Kun Chen et al.2024 · 3 citationsPhys. Rev. B 111, 045136 (2025)
Low-Scaling Algorithms for GW and Constrained Random Phase Approximation Using Symmetry-Adapted Interpolative Separable Density Fitting.38597496 · Yeh, Chia-Nan, Morales, Miguel A2024 · 24 citationsJournal of chemical theory and computation. 2024;20(8):3184-3198
Observation of an electronic microemulsion phase emerging from a quantum crystal-to-liquid transition2311.18069v2 · Jiho Sung, Jue Wang, Ilya Esterlis et al.2023 · 23 citationsNature Physics 21, 437-443 (2025)
Downfolding from Ab Initio to Interacting Model Hamiltonians: Comprehensive Analysis and Benchmarking of the DFT+cRPA Approach2311.05987v2 · Yueqing Chang, Erik G. C. P. van Loon, Brandon Eskridge et al.2023 · 28 citationsnpj Computational Materials volume 10, Article number: 129 (2024)
Low-Scaling Algorithm for the Random Phase Approximation Using Tensor Hypercontraction with k-point Sampling.37624575 · Yeh, Chia-Nan, Morales, Miguel A2023 · 27 citationsJournal of chemical theory and computation. 2023;19(18):6197-6207
Algorithm for branching and population control in correlated sampling2307.15203v1 · Siyuan Chen, Yiqi Yang, Miguel Morales et al.2023 · 9 citationsPhysical Review Research 5, 043169 (2023)
Toward an accurate equation of state and B1-B2 phase boundary for magnesium oxide to TPa pressures and eV temperatures2307.01359v1 · Shuai Zhang, Reetam Paul, S. X. Hu et al.2023 · 14 citationsPhys. Rev. B 107, 224109 (2023)
Nature of the bonded-to-atomic transition in liquid silica to TPa pressures2112.04568v1 · Shuai Zhang, Miguel A. Morales, Raymond Jeanloz et al.2021 · 8 citationsarXiv
Spectral Functions from Auxiliary-Field Quantum Monte Carlo without Analytic Continuation: The Extended Koopmans' Theorem Approach.33983735 · Lee, Joonho, Malone, Fionn D, Morales, Miguel A et al.2021 · 16 citationsJournal of chemical theory and computation. 2021;17(6):3372-3387
Systematic Comparison and Cross-validation of Fixed-Node Diffusion Monte Carlo and Phaseless Auxiliary-Field Quantum Monte Carlo in Solids2007.05587v1 · Fionn D. Malone, Anouar Benali, Miguel A. Morales et al.2020 · 26 citationsPhys. Rev. B 102, 161104 (2020)
Accelerating Auxiliary-Field Quantum Monte Carlo Simulations of Solids with Graphical Processing Units.32437147 · Malone, Fionn D, Zhang, Shuai, Morales, Miguel A2020 · 27 citationsJournal of chemical theory and computation. 2020;16(7):4286-4297
Utilizing Essential Symmetry Breaking in Auxiliary-Field Quantum Monte Carlo: Application to the Spin Gaps of the C36 Fullerene and an Iron Porphyrin Model Complex.32283932 · Lee, Joonho, Malone, Fionn D, Morales, Miguel A2020 · 46 citationsJournal of chemical theory and computation. 2020;16(5):3019-3027
Optical properties of high-pressure fluid hydrogen across molecular dissociation.31040212 · Rillo, Giovanni, Morales, Miguel A, Ceperley, David M et al.2023 · 40 citationsProceedings of the National Academy of Sciences of the United States of America. 2019;116(20):9770-9774
Non-orthogonal multi-Slater determinant expansions in auxiliary field quantum Monte Carlo.30795651 · Landinez Borda, Edgar Josué, Gomez, John, Morales, Miguel A2019 · 39 citationsThe Journal of chemical physics. 2019;150(7):074105
Overcoming the Memory Bottleneck in Auxiliary Field Quantum Monte Carlo Simulations with Interpolative Separable Density Fitting.30565927 · Malone, Fionn D, Zhang, Shuai, Morales, Miguel A2019 · 54 citationsJournal of chemical theory and computation. 2019;15(1):256-264
A first-principles global multiphase equation of state for hydrogen1806.01346v1 · Alfredo A. Correa, Lorin X. Benedict, Miguel A. Morales et al.2018 · 3 citationsarXiv
Coupled electron-ion Monte Carlo simulation of hydrogen molecular crystals.29544324 · Rillo, Giovanni, Morales, Miguel A, Ceperley, David M et al.2018 · 48 citationsThe Journal of chemical physics. 2018;148(10):102314
Non-Orthogonal Multi-Slater Determinant Expansions in Auxiliary Field Quantum Monte Carlo1801.10307v2 · Edgar Josu'e Landinez Borda, John A. Gomez, Miguel A. Morales2018 · 3 citationsarXiv
Multi-determinant generalized Hartree-Fock wave functions in Monte Carlo calculations1711.02154v2 · Chia-Chen Chang, Miguel A. Morales2017 · 4 citationsarXiv
Exploring the free energy surface using ab initio molecular dynamics.27131525 · Samanta, Amit, Morales, Miguel A, Schwegler, Eric2017 · 15 citationsThe Journal of chemical physics. 2016;144(16):164101
Liquid-liquid phase transition in hydrogen by coupled electron-ion Monte Carlo simulations.27099295 · Pierleoni, Carlo, Morales, Miguel A, Rillo, Giovanni et al.2016 · 127 citationsProceedings of the National Academy of Sciences of the United States of America. 2016;113(18):4953-7
Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges.27049513 · Ceriotti, Michele, Fang, Wei, Kusalik, Peter G et al.2017 · 696 citationsChemical reviews. 2016;116(13):7529-50
Auxiliary-field based trial wave functions in quantum Monte Carlo calculations1604.00345v2 · Chia-Chen Chang, Brenda M. Rubenstein, Miguel A. Morales2016 · 24 citationsPhys. Rev. B 94, 235144 (2016)
Theory of Finite Size Effects for Electronic Quantum Monte Carlo Calculations of Liquids and Solids1603.03957v2 · Markus Holzmann, Raymond C. Clay III, Miguel A. Morales et al.2016 · 120 citationsPhys. Rev. B 94, 035126 (2016)
The transition to the metallic state in low density hydrogen.26590549 · McMinis, Jeremy, Morales, Miguel A, Ceperley, David M et al.2016 · 2 citationsThe Journal of chemical physics. 2015;143(19):194703
Benchmarking Hydrogen-Helium Mixtures with QMC: Energetics, Pressures, and Forces1508.05118v1 · Raymond C. Clay III, Markus Holzmann, David M. Ceperley et al.2015 · 48 citationsPhys. Rev. B 93, 035121 (2016)
Influence of single particle orbital sets and configuration selection on multideterminant wavefunctions in quantum Monte Carlo.26093546 · Clay, Raymond C, Morales, Miguel A2015 · 23 citationsThe Journal of chemical physics. 2015;142(23):234103
Molecular to atomic phase transition in hydrogen under high pressure.25815944 · McMinis, Jeremy, Clay, Raymond C, Lee, Donghwa et al.2015 · 177 citationsPhysical review letters. 2015;114(10):105305
Quantum Monte Carlo Benchmark of Exchange-Correlation Functionals for Bulk Water.26580755 · Morales, Miguel A, Gergely, John R, McMinis, Jeremy et al.2015 · 44 citationsJournal of chemical theory and computation. 2014;10(6):2355-62
The Combined Influence of Nuclear Quantum Effects and van der Waals Interactions on the Structure of Ambient Water1402.2697v1 · Jeffrey M. McMahon, Miguel A. Morales, Brian Kolb et al.2014 · 0 citationsarXiv
Benchmark of Exchange-Correlation Functionals for High Pressure Hydrogen using Quantum Monte Carlo1401.7365v2 · Raymond C. Clay, Jeremy B. McMinis, Jeffrey M. McMahon et al.2014 · 97 citationsarXivon Valency
Towards a Predictive First-Principles Description of Solid Molecular Hydrogen with Density-Functional Theory1303.6673v1 · M. A. Morales, J. M. McMahon, C. Pierleoni et al.2013 · 85 citationsarXiv
Nuclear quantum effects and nonlocal exchange-correlation functionals applied to liquid hydrogen at high pressure.23432276 · Morales, Miguel A, McMahon, Jeffrey M, Pierleoni, Carlo et al.2013 · 181 citationsPhysical review letters. 2013;110(6):065702
Free energy methods in Coupled Electron Ion Monte Carlo1109.0558v1 · Elisa Liberatore, Miguel A. Morales, David M. Ceperley et al.2011 · 21 citationsarXiv
Evidence for a first-order liquid-liquid transition in high-pressure hydrogen from ab initio simulations.20566888 · Morales, Miguel A, Pierleoni, Carlo, Schwegler, Eric et al.2010 · 263 citationsProceedings of the National Academy of Sciences of the United States of America. 2010;107(29):12799-803
Equation of state of metallic hydrogen from coupled electron-ion Monte Carlo simulations.20365556 · Morales, Miguel A, Pierleoni, Carlo, Ceperley, D M2010 · 85 citationsPhysical review. E, Statistical, nonlinear, and soft matter physics. 2010;81(2 Pt 1):021202
Electrical conductivity of high-pressure liquid hydrogen by quantum Monte Carlo methods.20366267 · Lin, Fei, Morales, Miguel A, Delaney, Kris T et al.2010 · 37 citationsPhysical review letters. 2009;103(25):256401
Phase separation in hydrogen-helium mixtures at Mbar pressures.19171896 · Morales, Miguel A, Schwegler, Eric, Ceperley, David et al.2009 · 136 citationsProceedings of the National Academy of Sciences of the United States of America. 2009;106(5):1324-9
Trial wave functions for High-Pressure Metallic Hydrogen0712.0161v1 · Carlo Pierleoni, Kris T. Delaney, Miguel A. Morales et al.2007 · 31 citationsarXiv
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