M. A. Morales

发表

QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids

Ying Wai Li, N. S. Blunt, A. F. Tillack, 2018, Journal of physics. Condensed matter : an Institute of Physics journal.

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges.

Thomas E. Markland, A. Michaelides, M. A. Morales, 2016, Chemical reviews.

On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice.

Andreas W Götz, Francesco Paesani, Miguel A Morales, 2016, The Journal of chemical physics.

Towards a predictive first-principles description of solid molecular hydrogen with density functional theory

D. M. Ceperley, D. Ceperley, M. A. Morales, 2013, 1303.6673.

Overcoming the Memory Bottleneck in Auxiliary Field Quantum Monte Carlo Simulations with Interpolative Separable Density Fitting.

F. Malone, M. A. Morales, Shuai Zhang, 2018, Journal of chemical theory and computation.

First Principles Methods: A Perspective from Quantum

D. Ceperley, R. Clay, M. A. Morales, 2014 .

An auxiliary-Field quantum Monte Carlo perspective on the ground state of the dense uniform electron gas: An investigation with Hartree-Fock trial wavefunctions

Joonho Lee, F. Malone, M. A. Morales, 2019, The Journal of Chemical Physics.

Quantum Monte Carlo Benchmark of Exchange-Correlation Functionals for Bulk Water.

Miguel A Morales, Jeremy McMinis, D. Ceperley, 2014, Journal of chemical theory and computation.

Influence of single particle orbital sets and configuration selection on multideterminant wavefunctions in quantum Monte Carlo.

R. Clay, M. A. Morales, M. Morales, 2015, The Journal of chemical physics.

Systematic comparison and cross-validation of fixed-node diffusion Monte Carlo and phaseless auxiliary-field quantum Monte Carlo in solids

F. Malone, M. Caffarel, A. Benali, 2020, 2007.05587.

Ab initio calculations of the equation of state of hydrogen in a regime relevant for inertial fusion applications

D. Clark, Isaac Tamblyn, M. A. Morales, 2012 .

Non-orthogonal multi-Slater determinant expansions in auxiliary field quantum Monte Carlo.

John A Gomez, Edgar Josué Landinez Borda, M. A. Morales, 2018, The Journal of chemical physics.

The transition to the metallic state in low density hydrogen.

D. Ceperley, Jeongnim Kim, J. Mcminis, 2013, The Journal of chemical physics.

Signature of helium segregation in hydrogen-helium mixtures

M. A. Morales, E. Schwegler, S. Hamel, 2011 .

Advances in the development , efficiency , and application of auxiliary field and real-space variational and diffusion Quantum

Rubenstein, Brenda, Joonho Lee, 2020 .

The Properties of Hydrogen and Helium Under Extreme Conditions

D. Ceperley, M. A. Morales, C. Pierleoni, 2011 .

The role of activation enthalpy modeled with a modified Arrhenius equation in a variant of a minimal bromate oscillator for temperatures changes

M. A. Morales, A. Anzo, A. Luna-Flores, 2021 .

Optical properties of high-pressure fluid hydrogen across molecular dissociation

D. Ceperley, M. A. Morales, C. Pierleoni, 2018, Proceedings of the National Academy of Sciences.

Coupled electron-ion Monte Carlo simulation of hydrogen molecular crystals.

Carlo Pierleoni, Miguel A Morales, D. Ceperley, 2017, The Journal of chemical physics.

Evidence for a first-order liquid-liquid transition in high-pressure hydrogen from ab initio simulations

D. Ceperley, M. A. Morales, C. Pierleoni, 2010, Proceedings of the National Academy of Sciences.

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

Edgar Josué Landinez Borda, Joonho Lee, F. Malone, 2020, The Journal of chemical physics.

Multideterminant Wave Functions in Quantum Monte Carlo.

Jeongnim Kim, Gustavo E Scuseria, Miguel A Morales, 2012, Journal of chemical theory and computation.

Nuclear quantum effects and nonlocal exchange-correlation functionals applied to liquid hydrogen at high pressure.

Carlo Pierleoni, Miguel A Morales, D. Ceperley, 2013, Physical review letters.

PROGRESS IN COUPLED ELECTRON-ION MONTE CARLO SIMULATIONS OF HIGH-PRESSURE HYDROGEN

D. Ceperley, K. Delaney, M. A. Morales, 2008 .

Quantum Monte Carlo techniques and applications for warm dense matter

David M. Ceperley, Ethan Brown, Miguel A. Morales, 2013, CSE 2014.

Benchmarking exchange-correlation functionals for hydrogen at high pressures using quantum Monte Carlo

D. Ceperley, R. Clay, J. Mcminis, 2014, 1401.7365.

A phaseless auxiliary-field quantum Monte Carlo perspective on the uniform electron gas at finite temperatures: Issues, observations, and benchmark study.

Joonho Lee, F. Malone, M. A. Morales, 2020, The Journal of chemical physics.

Ultracold fermion cooling cycle using heteronuclear Feshbach resonances

M. A. Morales, C. Clark, J. Williams, 2004, cond-mat/0408328.

Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide.

F. Malone, M. A. Morales, Shuai Zhang, 2018, The Journal of chemical physics.

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

Joonho Lee, D. Reichman, F. Malone, 2021, Journal of chemical theory and computation.

Accelerating Auxiliary-Field Quantum Monte Carlo Simulations of Solids with Graphical Processing Units.

Shuai Zhang, Miguel A. Morales, Fionn D. Malone, 2020, Journal of chemical theory and computation.

Accelerating the convergence of auxiliary-field quantum Monte Carlo in solids with optimized Gaussian basis sets.

F. Malone, M. A. Morales, M. Morales, 2020, The Journal of chemical physics.

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.

Joonho Lee, F. Malone, M. A. Morales, 2020, Journal of chemical theory and computation.

Computing the energy of a water molecule using multideterminants: a simple, efficient algorithm.

Gustavo E Scuseria, Miguel A Morales, Jeremy McMinis, 2011, The Journal of chemical physics.

Theory of finite size effects for electronic quantum Monte Carlo calculations of liquids and solids

N. Tubman, D. Ceperley, R. Clay, 2016, 1603.03957.

Benchmarking density functionals for hydrogen-helium mixtures with quantum Monte Carlo: Energetics, pressures, and forces

D. Ceperley, R. Clay, M. A. Morales, 2016 .

Liquid–liquid phase transition in hydrogen by coupled electron–ion Monte Carlo simulations

D. Ceperley, M. A. Morales, C. Pierleoni, 2016, Proceedings of the National Academy of Sciences.

Orientational Glasses

M. A. Morales, M. Morales, 2005 .

On the representation of many-body interactions in water.

Andreas W Götz, Francesco Paesani, Miguel A Morales, 2015, The Journal of chemical physics.

Molecular to atomic phase transition in hydrogen under high pressure.

R. Clay, J. Mcminis, M. A. Morales, 2015, Physical review letters.

A First-Principles Study of Hydrogen Diffusivity and Dissociation on δ-Pu (100) and (111) Surfaces

M. A. Morales, N. Goldman, 2017 .

Phase separation in hydrogen–helium mixtures at Mbar pressures

D. Ceperley, M. A. Morales, C. Pierleoni, 2009, Proceedings of the National Academy of Sciences.

First-principles equations of state and structures of liquid metals in multi-megabar conditions

M. A. Morales, Shuai Zhang, M. Morales, 2020, SHOCK COMPRESSION OF CONDENSED MATTER - 2019: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter.