David M Ceperley

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Research Output

2020

Electronic band gaps from quantum Monte Carlo methods

Yang, Y., Gorelov, V., Pierleoni, C., Ceperley, D. M. & Holzmann, M., Feb 15 2020, In : Physical Review B. 101, 8, 085115.

Research output: Contribution to journalArticle

Energy Gap Closure of Crystalline Molecular Hydrogen with Pressure

Gorelov, V., Holzmann, M., Ceperley, D. M. & Pierleoni, C., Mar 20 2020, In : Physical review letters. 124, 11, 116401.

Research output: Contribution to journalArticle

Quantum Monte Carlo Compton profiles of solid and liquid lithium

Yang, Y., Hiraoka, N., Matsuda, K., Holzmann, M. & Ceperley, D. M., Apr 15 2020, In : Physical Review B. 101, 16, 165125.

Research output: Contribution to journalArticle

2019

Benchmarking vdW-DF first-principles predictions against Coupled Electron–Ion Monte Carlo for high-pressure liquid hydrogen

Gorelov, V., Pierleoni, C. & Ceperley, D. M., May 1 2019, In : Contributions to Plasma Physics. 59, 4-5, e201800185.

Research output: Contribution to journalArticle

Optical properties of high-pressure fluid hydrogen across molecular dissociation

Rillo, G., Morales, M. A., Ceperley, D. M. & Pierleoni, C., May 14 2019, In : Proceedings of the National Academy of Sciences of the United States of America. 116, 20, p. 9770-9774 5 p.

Research output: Contribution to journalArticle

Path integral Monte Carlo calculation of the momentum distribution of the homogeneous electron gas at finite temperature

Militzer, B., Pollock, E. L. & Ceperley, D. M., Jan 2019, In : High Energy Density Physics. 30, p. 13-20 8 p.

Research output: Contribution to journalArticle

2018

An overview of quantum Monte Carlo methods

Ceperley, D. M., Nov 15 2018, Theoretical and Computational Methods in Mineral Physics: Geophysical Applications. Walter de Gruyter GmbH, p. 129-136 8 p.

Research output: Chapter in Book/Report/Conference proceedingChapter

A Review of Equation-of-State Models for Inertial Confinement Fusion Materials

Gaffney, J. A., Hu, S. X., Arnault, P., Becker, A., Benedict, L. X., Boehly, T. R., Celliers, P. M., Ceperley, D. M., Čertík, O., Clérouin, J., Collins, G. W., Collins, L. A., Danel, J. F., Desbiens, N., Dharma-wardana, M. W. C., Ding, Y. H., Fernandez-Pañella, A., Gregor, M. C., Grabowski, P. E., Hamel, S. & 24 others, Hansen, S. B., Harbour, L., He, X. T., Johnson, D. D., Kang, W., Karasiev, V. V., Kazandjian, L., Knudson, M. D., Ogitsu, T., Pierleoni, C., Piron, R., Redmer, R., Robert, G., Saumon, D., Shamp, A., Sjostrom, T., Smirnov, A. V., Starrett, C. E., Sterne, P. A., Wardlow, A., Whitley, H. D., Wilson, B., Zhang, P. & Zurek, E., Sep 2018, In : High Energy Density Physics. 28, p. 7-24 18 p.

Research output: Contribution to journalArticle

Coupled electron-ion Monte Carlo simulation of hydrogen molecular crystals

Rillo, G., Morales, M. A., Ceperley, D. M. & Pierleoni, C., Mar 14 2018, In : Journal of Chemical Physics. 148, 10, 102314.

Research output: Contribution to journalArticle

Electron localization properties in high pressure hydrogen at the liquid-liquid phase transition by Coupled Electron-Ion Monte Carlo

Pierleoni, C., Rillo, G., Ceperley, D. M. & Holzmann, M., Dec 24 2018, In : Journal of Physics: Conference Series. 1136, 1, 012005.

Research output: Contribution to journalConference article

Local structure in dense hydrogen at the liquid–liquid phase transition by coupled electron–ion Monte Carlo

Pierleoni, C., Holzmann, M. & Ceperley, D. M., Feb 1 2018, In : Contributions to Plasma Physics. 58, 2-3, p. 99-106 8 p.

Research output: Contribution to journalEditorial

Preface: Special Topic on Nuclear Quantum Effects

Tuckerman, M. & Ceperley, D., Mar 14 2018, In : Journal of Chemical Physics. 148, 10, 102001.

Research output: Contribution to journalArticle

Properties of the superfluid in the disordered Bose-Hubbard model

De Abreu, B. R., Ray, U., Vitiello, S. A. & Ceperley, D. M., Aug 27 2018, In : Physical Review A. 98, 2, 023628.

Research output: Contribution to journalArticle

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

Kim, J., Baczewski, A. T., Beaudet, T. D., Benali, A., Bennett, M. C., Berrill, M. A., Blunt, N. S., Borda, E. J. L., Casula, M., Ceperley, D. M., Chiesa, S., Clark, B. K., Clay, R. C., Delaney, K. T., Dewing, M., Esler, K. P., Hao, H., Heinonen, O., Kent, P. R. C., Krogel, J. T. & 28 others, Kylanpa, I., Li, Y. W., Lopez, M. G., Luo, Y., Malone, F. D., Martin, R. M., Mathuriya, A., McMinis, J., Melton, C. A., Mitas, L., Morales, M. A., Neuscamman, E., Parker, W. D., Pineda Flores, S. D., Romero, N. A., Rubenstein, B. M., Shea, J. A. R., Shin, H., Shulenburger, L., Tillack, A. F., Townsend, J. P., Tubman, N. M., Van Der Goetz, B., Vincent, J. E., Yang, D. C., Yang, Y., Zhang, S. & Zhao, L., Apr 20 2018, In : Journal of Physics Condensed Matter. 30, 19, 195901.

Research output: Contribution to journalReview article

2017

Development of QMCPACK for exascale scientific computing

Benali, A., Ceperley, D. M., D‘Azevedo, E., Dewing, M., Kent, P. R. C., Kim, J., Krogel, J. T., Wai Li, Y., Luo, Y., McDaniel, T., Morales, M. A., Mathuriya, A., Shulenburger, L. & Tubman, N. M., Jan 1 2017, Exascale Scientific Applications: Scalability and Performance Portability. Straatsma, T. P., Antypas, K. B. & Williams, T. J. (eds.). CRC Press, p. 461-480 20 p.

Research output: Chapter in Book/Report/Conference proceedingChapter

Towards the solution of the many-electron problem in real materials: Equation of state of the hydrogen chain with state-of-the-art many-body methods

Motta, M., Ceperley, D. M., Chan, G. K. L., Gomez, J. A., Gull, E., Guo, S., Jiménez-Hoyos, C. A., Lan, T. N., Li, J., Ma, F., Millis, A. J., Prokof’ev, N. V., Ray, U., Scuseria, G. E., Sorella, S., Stoudenmire, E. M., Sun, Q., Tupitsyn, I. S., White, S. R., Zgid, D. & 1 others, Zhang, S., Jan 1 2017, In : Physical Review X. 7, 3, 031059.

Research output: Contribution to journalArticle

2016

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

Clay, R. C., Holzmann, M., Ceperley, D. M. & Morales, M. A., Jan 19 2016, In : Physical Review B. 93, 3, 035121.

Research output: Contribution to journalArticle

Discovering correlated fermions using quantum Monte Carlo

Wagner, L. K. & Ceperley, D. M., Aug 12 2016, In : Reports on Progress in Physics. 79, 9, 094501.

Research output: Contribution to journalArticle

Interpolated Wave Functions for Nonadiabatic Simulations with the Fixed-Node Quantum Monte Carlo Method

Tubman, N. M., Yang, Y., Hammes-Schiffer, S. & Ceperley, D. M., Jan 1 2016, Recent Progress in Quantum Monte Carlo. Roy, P-N., Mitas, L. & Tanaka, S. (eds.). American Chemical Society, p. 47-61 15 p. (ACS Symposium Series; vol. 1234).

Research output: Chapter in Book/Report/Conference proceedingChapter

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

Pierleoni, C., Morales, M. A., Rillo, G., Holzmann, M. & Ceperley, D. M., May 3 2016, In : Proceedings of the National Academy of Sciences of the United States of America. 113, 18, p. 4953-4957 5 p.

Research output: Contribution to journalArticle

Probing the Bose glass-superfluid transition using quantum quenches of disorder

Meldgin, C., Ray, U., Russ, P., Chen, D., Ceperley, D. M. & DeMarco, B., Jun 30 2016, In : Nature Physics. 12, 7, p. 646-649 4 p.

Research output: Contribution to journalArticle

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

Holzmann, M., Clay, R. C., Morales, M. A., Tubman, N. M., Ceperley, D. M. & Pierleoni, C., Jul 12 2016, In : Physical Review B. 94, 3, 035126.

Research output: Contribution to journalArticle

2015

How large are nonadiabatic effects in atomic and diatomic systems?

Yang, Y., Kylänpää, I., Tubman, N. M., Krogel, J. T., Hammes-Schiffer, S. & Ceperley, D. M., Sep 28 2015, In : Journal of Chemical Physics. 143, 12, 124308.

Research output: Contribution to journalArticle

Metastable Bose-Einstein condensation in a strongly correlated optical lattice

McKay, D., Ray, U., Natu, S., Russ, P., Ceperley, D. & Demarco, B., Feb 24 2015, In : Physical Review A - Atomic, Molecular, and Optical Physics. 91, 2, 023625.

Research output: Contribution to journalArticle

Molecular-Atomic Transition along the Deuterium Hugoniot Curve with Coupled Electron-Ion Monte Carlo Simulations

Tubman, N. M., Liberatore, E., Pierleoni, C., Holzmann, M. & Ceperley, D. M., Jul 22 2015, In : Physical review letters. 115, 4, 045301.

Research output: Contribution to journalArticle

The transition to the metallic state in low density hydrogen

McMinis, J., Morales, M. A., Ceperley, D. M. & Kim, J., Nov 21 2015, In : Journal of Chemical Physics. 143, 19, 194703.

Research output: Contribution to journalArticle

2014

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

Clay, R. C., McMinis, J., McMahon, J. M., Pierleoni, C., Ceperley, D. M. & Morales, M. A., May 12 2014, In : Physical Review B - Condensed Matter and Materials Physics. 89, 18, 184106.

Research output: Contribution to journalArticle

Benchmark of Exchange-Correlation Functionals for High Pressure Hydrogen using Quantum Monte Carlo

Clay, R. C., McMinis, J. B., McMahon, J. M., Pierleoni, C., Ceperley, D. M. & Morales, M. A., Jan 28 2014.

Research output: Working paper

File

Beyond the Born-Oppenheimer approximation with quantum Monte Carlo methods

Tubman, N. M., Kylänpää, I., Hammes-Schiffer, S. & Ceperley, D. M., Oct 21 2014, In : Physical Review A - Atomic, Molecular, and Optical Physics. 90, 4, 042507.

Research output: Contribution to journalArticle

First principles methods: A perspective from quantum Monte Carlo

Morales, M. A., Clay, R., Pierleoni, C. & Ceperley, D. M., Jan 2014, In : Entropy. 16, 1, p. 287-321 35 p.

Research output: Contribution to journalArticle

Molecular-Atomic Transition in the Deuterium Hugoniot with Coupled Electron Ion Monte Carlo

Tubman, N. M., Liberatore, E., Pierleoni, C., Holzmann, M. & Ceperley, D. M., Aug 27 2014.

Research output: Working paper

File

Quantum Monte Carlo benchmark of exchange-correlation functionals for bulk water

Morales, M. A., Gergely, J. R., McMinis, J., McMahon, J. M., Kim, J. & Ceperley, D. M., Jun 10 2014, In : Journal of Chemical Theory and Computation. 10, 6, p. 2355-2362 8 p.

Research output: Contribution to journalArticle

Quantum Monte Carlo techniques and applications for warm dense matter

Brown, E., Morales, M. A., Pierleoni, C. & Ceperley, D., Jan 1 2014, In : Lecture Notes in Computational Science and Engineering. 96, p. 123-149 27 p.

Research output: Contribution to journalArticle

2013

Electronic energy functionals: Levy-Lieb principle within the ground state path integral quantum Monte Carlo

Delle Site, L., Ghiringhelli, L. M. & Ceperley, D. M., Jan 15 2013, In : International Journal of Quantum Chemistry. 113, 2, p. 155-160 6 p.

Research output: Contribution to journalArticle

Exchange-correlation energy for the three-dimensional homogeneous electron gas at arbitrary temperature

Brown, E. W., Dubois, J. L., Holzmann, M. & Ceperley, D. M., Aug 5 2013, In : Physical Review B - Condensed Matter and Materials Physics. 88, 8, 081102.

Research output: Contribution to journalArticle

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

Morales, M. A., McMahon, J. M., Pierleoni, C. & Ceperley, D. M., Feb 5 2013, In : Physical review letters. 110, 6, 065702.

Research output: Contribution to journalArticle

Path-integral Monte Carlo simulation of the warm dense homogeneous electron gas

Brown, E. W., Clark, B. K., Dubois, J. L. & Ceperley, D. M., Apr 5 2013, In : Physical review letters. 110, 14, 146405.

Research output: Contribution to journalArticle

Quantum energy density: Improved efficiency for quantum Monte Carlo calculations

Krogel, J. T., Yu, M., Kim, J. & Ceperley, D. M., Jul 29 2013, In : Physical Review B - Condensed Matter and Materials Physics. 88, 3, 035137.

Research output: Contribution to journalArticle

The Transition to the Metallic State in Low Density Hydrogen

McMinis, J., Morales, M., Ceperley, D. M. & Kim, J., Sep 26 2013.

Research output: Working paper

File

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

Morales, M. A., McMahon, J. M., Pierleoni, C. & Ceperley, D. M., May 10 2013, In : Physical Review B - Condensed Matter and Materials Physics. 87, 18, 184107.

Research output: Contribution to journalArticle

2012

Accelerating quantum monte carlo simulations of real materials on GPU clusters

Esler, K., Kim, J., Ceperley, D. & Shulenburger, L., Jan 1 2012, In : Computing in Science and Engineering. 14, 1, p. 40-51 12 p., 5601669.

Research output: Contribution to journalArticle

Few-body reference data for multicomponent formalisms: Light-nuclei molecules

Kylänpää, I., Rantala, T. T. & Ceperley, D. M., Nov 14 2012, In : Physical Review A - Atomic, Molecular, and Optical Physics. 86, 5, 052506.

Research output: Contribution to journalArticle

Hybrid algorithms in quantum Monte Carlo

Kim, J., Esler, K. P., McMinis, J., Morales, M. A., Clark, B. K., Shulenburger, L. & Ceperley, D. M., Jan 1 2012, In : Journal of Physics: Conference Series. 402, 1, 012008.

Research output: Contribution to journalConference article

Population control bias with applications to parallel diffusion monte carlo

Krogel, J. T. & Ceperley, D. M., Jan 1 2012, Advances in Quantum Monte Carlo. American Chemical Society, p. 13-26 14 p. (ACS Symposium Series; vol. 1094).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

The properties of hydrogen and helium under extreme conditions

McMahon, J. M., Morales, M. A., Pierleoni, C. & Ceperley, D. M., Nov 13 2012, In : Reviews of Modern Physics. 84, 4, 1607.

Research output: Contribution to journalArticle

2011

Effect of long cyclic exchanges on the magnetic properties of bcc 3He

Cĝndido, L., Hai, G. Q. & Ceperley, D. M., Aug 23 2011, In : Physical Review B - Condensed Matter and Materials Physics. 84, 6, 064515.

Research output: Contribution to journalArticle

Finite-size analysis of the Fermi liquid properties of the homogeneous electron gas

Holzmann, M., Bernu, B. & Ceperley, D. M., Jan 1 2011, In : Journal of Physics: Conference Series. 321, 1, 012020.

Research output: Contribution to journalConference article

Free energy methods in coupled electron ion Monte Carlo

Liberatore, E., Morales, M. A., Ceperley, D. M. & Pierleoni, C., Dec 10 2011, In : Molecular Physics. 109, 23-24, p. 3029-3036 8 p.

Research output: Contribution to journalArticle