Deep Variational Free Energy Approach to Dense Hydrogen
- URL: http://arxiv.org/abs/2209.06095v2
- Date: Mon, 25 Sep 2023 04:35:33 GMT
- Title: Deep Variational Free Energy Approach to Dense Hydrogen
- Authors: Hao Xie, Zi-Hang Li, Han Wang, Linfeng Zhang, Lei Wang
- Abstract summary: We develop a deep generative model-based variational free energy approach to the equations of state of dense hydrogen.
Direct access to the entropy and free energy of dense hydrogen opens new opportunities in planetary modeling and high-pressure physics research.
- Score: 16.67522927286118
- License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
- Abstract: We developed a deep generative model-based variational free energy approach
to the equations of state of dense hydrogen. We employ a normalizing flow
network to model the proton Boltzmann distribution and a fermionic neural
network to model the electron wave function at given proton positions. By
jointly optimizing the two neural networks we reached a comparable variational
free energy to the previous coupled electron-ion Monte Carlo calculation. The
predicted equation of state of dense hydrogen under planetary conditions is
denser than the findings of ab initio molecular dynamics calculation and
empirical chemical model. Moreover, direct access to the entropy and free
energy of dense hydrogen opens new opportunities in planetary modeling and
high-pressure physics research.
Related papers
- Simulating and investigating various dynamic aspects of $\rm{H}_2\rm{O}$-related hydrogen bond model [2.067188682696963]
A simple $rmHrmO$-related hydrogen bond model, modified from the Jaynes-Cummings model, is proposed.
The formation and breaking processes of hydrogen bond are accompanied by the creation and annihilation of the thermal phonon of the medium.
arXiv Detail & Related papers (2024-10-19T14:29:01Z) - A molecular dynamics framework coupled with smoothed particle hydrodynamics for quantum plasma simulations [0.0]
We present a novel scheme for modelling quantum plasmas in the warm dense matter regime via a hybrid smoothed particle hydrodynamic - molecular dynamic treatment.
This treatment is founded upon Bohm's interpretation of quantum mechanics for partially degenerate fluids.
It does not apply the Born-Oppenheimer approximation, and is computationally tractable.
arXiv Detail & Related papers (2024-08-07T11:14:00Z) - Neural Pfaffians: Solving Many Many-Electron Schrödinger Equations [58.130170155147205]
Neural wave functions accomplished unprecedented accuracies in approximating the ground state of many-electron systems, though at a high computational cost.
Recent works proposed amortizing the cost by learning generalized wave functions across different structures and compounds instead of solving each problem independently.
This work tackles the problem by defining overparametrized, fully learnable neural wave functions suitable for generalization across molecules.
arXiv Detail & Related papers (2024-05-23T16:30:51Z) - Orbital-Free Density Functional Theory with Continuous Normalizing Flows [54.710176363763296]
Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy.
Our model successfully replicates the electronic density for a diverse range of chemical systems.
arXiv Detail & Related papers (2023-11-22T16:42:59Z) - Dynamics of molecular rotors in bulk superfluid helium [68.8204255655161]
We report on the experimental study of the laser-induced rotation of helium dimers inside the superfluid $4mathrmHe$ bath at variable temperature.
The observed temperature dependence suggests a non-equilibrium evolution of the quantum bath, accompanied by the emission of the wave of second sound.
arXiv Detail & Related papers (2023-04-08T01:22:19Z) - Using a modified version of the Tavis-Cummings-Hubbard model to simulate
the formation of neutral hydrogen molecule [0.0]
finite-dimensional chemistry model with two two-level artificial atoms on quantum dots positioned in optical cavities is described.
The association of atoms in the molecule is simulated through a quantum master equation.
Investigated are the effects of temperature variation of various photonic modes on quantum evolution and neutral hydrogen molecule formation.
arXiv Detail & Related papers (2022-09-20T10:38:27Z) - $m^\ast$ of two-dimensional electron gas: a neural canonical
transformation study [11.42424447028021]
The precise value of the effective mass of uniform electron gas is still elusive after decades of research.
The newly developed neural canonical transformation approach offers a principled way to extract the effective mass of electron gas.
Our calculation reveals a suppression of effective mass in the two-dimensional spin-polarized electron gas.
arXiv Detail & Related papers (2022-01-10T04:14:40Z) - Stochastic Variational Approach to Small Atoms and Molecules Coupled to
Quantum Field Modes [55.41644538483948]
We present a variational calculation (SVM) of energies and wave functions of few particle systems coupled to quantum fields in cavity QED.
Examples for a two-dimensional trion and confined electrons as well as for the He atom and the Hydrogen molecule are presented.
arXiv Detail & Related papers (2021-08-25T13:40:42Z) - Benchmarking adaptive variational quantum eigensolvers [63.277656713454284]
We benchmark the accuracy of VQE and ADAPT-VQE to calculate the electronic ground states and potential energy curves.
We find both methods provide good estimates of the energy and ground state.
gradient-based optimization is more economical and delivers superior performance than analogous simulations carried out with gradient-frees.
arXiv Detail & Related papers (2020-11-02T19:52:04Z) - Analog cosmological reheating in an ultracold Bose gas [58.720142291102135]
We quantum-simulate the reheating-like dynamics of a generic cosmological single-field model in an ultracold Bose gas.
Expanding spacetime as well as the background oscillating inflaton field are mimicked in the non-relativistic limit.
The proposed experiment has the potential of exploring the evolution up to late times even beyond the weak coupling regime.
arXiv Detail & Related papers (2020-08-05T18:00:26Z) - A deep neural network for molecular wave functions in quasi-atomic
minimal basis representation [0.0]
We present an adaptation of the recently proposed SchNet for Orbitals (SchNOrb) deep convolutional neural network model [Nature Commun 10, 5024] for electronic wave functions in an optimised quasi-atomic minimal basis representation.
For five organic molecules ranging from 5 to 13 heavy atoms, the model accurately predicts molecular orbital energies and wavefunctions and provides access to derived properties for chemical bonding analysis.
arXiv Detail & Related papers (2020-05-11T06:55:36Z)
This list is automatically generated from the titles and abstracts of the papers in this site.
This site does not guarantee the quality of this site (including all information) and is not responsible for any consequences.