Quantum Monte Carlo Simulation of Hydrogen at High Pressure

Principal Investigator:
Carlo Pierleoni

Universita' dell'Aquila (Italy)

Local Project ID:

HPC Platform used:
Hermit of HLRS

Date published:

The current description for extended systems of nuclei and electrons is based on a self-consistent mean field theory which is successful for many applications but has some well known limitations. In the specific case of hydrogen at the interesting physical conditions, related to planetary science, to high pressure experiments and to energy applications, this theory is not accurate enough and new fundamental developments are required.

The main goals of a project under the leadership of Carlo Pierleoni of the University of L’Aquila, Italy, were: 1) to elucidate important aspects of the hydrogen phase diagram related to the pressure-induced molecular dissociation and metallization. In particular a) the occurrence of two coexisting liquid phases (one molecular and insulating, the other monatomic and metallic) and the related reentrant melting line of the molecular solid; b) the possible existence of a liquid ground state of metallic hydrogen, a new state of matter. 2) to improve the treatment of electronic correlation by developing algorithms based on Quantum Monte Carlo (QMC) methods. QMC is much more accurate than the mean-field theory but requires at least an order of magnitude more computer resources. However it is highly parallelizable and scales extremely well on many thousands of core, therefore is ideal for Tier-0 machines like Hermit.

The main results achieved are: 1) a new prediction of the liquid-liquid transition line with Coupled Electron-Ion Monte Carlo (a QMC-based method) including a proper treatment of nuclear quantum effects. These results are to date the most accurate predictions of this phase transition. Our results will be a reference for future experiments and also a benchmark for better approximations within the mean-field framework. 2) Benchmark studies of the mean-field method with several approximation which has been the subject of three publications. 3) Evidence for a stable crystalline low temperature phase of metallic hydrogen which rules out the ground state liquid.

The study will be very useful for the large community of scientists that uses the approximate theory to better understand its limitations. More in general the new QMC algorithms will constitute the method to overcome the mean-field treatment of electronic correlations in the future.

The project was made possible through the Partnership for Advanced Computing in Europe, PRACE, which allocated 24 million core hours of computing time on GCS supercomputer Hermit of HLRS Stuttgart to the project.

The team was international with a nearly equal number of participants from Italy and from the USA, and one additional member from France. The same team also benefitted from other computer time allocations within the INCITE-USA program.


Carlo Pierleoni
Dipartimento di Scienze Fisiche e Chimiche 
Universita' dell'Aquila 
Via Vetoio, 10 I-67100 L'AQUILA/Italy 
e-mail: carlo.pierleoni@aquila.infn.it

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