David M Ceperley

2024

Electronic excitation spectra of molecular hydrogen in phase I from quantum Monte Carlo and many-body perturbation methods

Gorelov, V., Holzmann, M., Ceperley, D. M. & Pierleoni, C., Jun 15 2024, In: Physical Review B. 109, 24, L241111.

Research output: Contribution to journal › Article › peer-review

Open Access

Training models using forces computed by stochastic electronic structure methods

Ceperley, D. M., Jensen, S., Yang, Y., Niu, H., Pierleoni, C. & Holzmann, M., Mar 15 2024, In: Electronic Structure. 6, 1, 015011.

Research output: Contribution to journal › Article › peer-review

Open Access

2023

Neutral band gap of carbon by quantum Monte Carlo methods

Gorelov, V., Yang, Y., Ruggeri, M., Ceperley, D. M., Pierleoni, C. & Holzmann, M., 2023, In: Condensed Matter Physics. 26, 3, 33701.

Research output: Contribution to journal › Article › peer-review

Open Access

Stable Solid Molecular Hydrogen above 900 K from a Machine-Learned Potential Trained with Diffusion Quantum Monte Carlo

Niu, H., Yang, Y., Jensen, S., Holzmann, M., Pierleoni, C. & Ceperley, D. M., Feb 17 2023, In: Physical review letters. 130, 7, 076102.

Research output: Contribution to journal › Article › peer-review

Open Access

Static Self-Energy and Effective Mass of the Homogeneous Electron Gas from Quantum Monte Carlo Calculations

Holzmann, M., Calcavecchia, F., Ceperley, D. M. & Olevano, V., Nov 3 2023, In: Physical review letters. 131, 18, 186501.

Research output: Contribution to journal › Article › peer-review

Open Access

2022

Phonons of metallic hydrogen with quantum Monte Carlo

Ly, K. K. & Ceperley, D. M., Jan 28 2022, In: Journal of Chemical Physics. 156, 4, 0077749.

Research output: Contribution to journal › Article › peer-review

Open Access

Stability and distortion of fcc LaH10 with path-integral molecular dynamics

Ly, K. K. & Ceperley, D. M., Aug 1 2022, In: Physical Review B. 106, 5, 054106.

Research output: Contribution to journal › Article › peer-review

Open Access

2021

Berni Julian Alder, theoretical physicist and inventor of molecular dynamics, 1925-2020

Ceperley, D. M. & Libby, S. B., Mar 16 2021, In: Proceedings of the National Academy of Sciences of the United States of America. 118, 11

Research output: Contribution to journal › Article › peer-review

Open Access

2020

Direct observation of the momentum distribution and renormalization factor in lithium

Hiraoka, N., Yang, Y., Hagiya, T., Niozu, A., Matsuda, K., Huotari, S., Holzmann, M. & Ceperley, D. M., Apr 15 2020, In: Physical Review B. 101, 16, 165124.

Research output: Contribution to journal › Article › peer-review

Open Access

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 journal › Article › peer-review

Open Access

Electronic energy gap closure and metal-insulator transition in dense liquid hydrogen

Gorelov, V., Ceperley, D. M., Holzmann, M. & Pierleoni, C., Nov 19 2020, In: Physical Review B. 102, 19, 195133.

Research output: Contribution to journal › Article › peer-review

Open Access

Electronic structure and optical properties of quantum crystals from first principles calculations in the Born-Oppenheimer approximation

Gorelov, V., Ceperley, D. M., Holzmann, M. & Pierleoni, C., Dec 21 2020, In: The Journal of Chemical Physics. 153, 23, p. 234117 1 p.

Research output: Contribution to journal › Article › peer-review

Open Access

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 journal › Article › peer-review

Open Access

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 journal › Article › peer-review

Open Access

Quantum Monte Carlo determination of the principal Hugoniot of deuterium

Ruggeri, M., Holzmann, M., Ceperley, D. M. & Pierleoni, C., Oct 22 2020, In: Physical Review B. 102, 14, 144108.

Research output: Contribution to journal › Article › peer-review

Open Access

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 journal › Article › peer-review

Open Access

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 journal › Article › peer-review

Open Access

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 journal › Article › peer-review

Open Access

2018

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 journal › Article › peer-review

Open Access

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 journal › Article › peer-review

Open Access

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 journal › Article › peer-review

Open Access

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 journal › Article › peer-review

Open Access

2017

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., 2017, In: Physical Review X. 7, 3, 031059.

Research output: Contribution to journal › Article › peer-review

Open Access

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 journal › Article › peer-review

Open Access

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 journal › Article › peer-review

Open Access

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 journal › Article › peer-review

Open Access

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 journal › Article › peer-review

Open Access

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 journal › Article › peer-review

Open Access

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 journal › Article › peer-review

Open Access

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 journal › Article › peer-review

Open Access

Quantum Monte Carlo techniques and applications for warm dense matter

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

Research output: Contribution to journal › Article › peer-review

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 journal › Article › peer-review

Open Access

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 journal › Article › peer-review

Open Access

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 journal › Article › peer-review

Open Access

2012

Open Access

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 journal › Article › peer-review

Open Access

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 journal › Article › peer-review

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 journal › Article › peer-review

Open Access

David M Ceperley

Research output

Search results