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Self-learning hybrid Monte Carlo (SLHMC) is a first-principles simulation that allows for exact ensemble generation on potential energy surfaces based on density functional theory. The statistical sampling can be accelerated with the assistance of smart trial moves by machine learning potentials. In the first report (Nagai, {\it et al}. Phys. Rev. B 102, 041124(R) (2020)), the SLHMC approach was introduced for the simplest case of canonical sampling. We herein extend this idea to isothermal-isobaric ensembles to enable general applications for soft materials and liquids with large volume fluctuation. As a demonstration, the isothermal-isobaric SLHMC method was used to study the vibrational structure of liquid silica at temperatures close to the melting point, whereby the slow diffusive motion is beyond the time scale of first-principles molecular dynamics. It was found that the static structure factor thus computed from first-principles agrees quite well with the high-energy X-ray data., Comment: To be published in the Journal of Chemical Physics

We propose a novel approach called Self-Learning Hybrid Monte Carlo (SLHMC) which is a general method to make use of machine learning potentials to accelerate the statistical sampling of first-principles density-functional-theory (DFT) simulations. The trajectories are generated on an approximate machine learning (ML) potential energy surface. The trajectories are then accepted or rejected by the Metropolis algorithm based on DFT energies. In this way the statistical ensemble is sampled exactly at the DFT level for a given thermodynamic condition. Meanwhile the ML potential is improved on the fly by training to enhance the sampling, whereby the training data set, which is sampled from the exact ensemble, is created automatically. Using the examples of $\alpha$-quartz crystal SiO$_2^{}$ and phonon-mediated unconventional superconductor YNi$_2^{}$B$_2^{}$C systems, we show that SLHMC with artificial neural networks (ANN) is capable of very efficient sampling, while at the same time enabling the optimization of the ANN potential to within meV/atom accuracy. The ANN potential thus obtained is transferable to ANN molecular dynamics simulations to explore dynamics as well as thermodynamics. This makes the SLHMC approach widely applicable for studies on materials in physics and chemistry., Comment: 6 pages, 5 figures

We explore the ground states in population-imbalanced attractive 1-D fermionic optical lattice filling $p$ orbitals over the lowest $s$ one by using the density-matrix-renormalization-group (DMRG) method. The DMRG calculations find the occurrence of spatially non-uniform off-diagonal long-range order. In contrast to Fulde-Ferrel Larkin-Ovchinikov pair as observed in the single-band Hubbard model. The spatial oscillation period of the pair correlation function is widely fixed to be $\pi$ irrespective of the mismatch between spin-split Fermi surfaces. The ground-state $\pi$ order corresponds to $\eta$-pair condensate predicted by Yang [Phys. Rev. Lett. \textbf{63}, 2144 (1989)]. Taking account of the effects of harmonic traps, we confirm that the $\eta$-pair state distinctly emerges at the center of the trap potential surrounded by perfectly-polarized states even in the trapped cases., Comment: 6 pages, 4 figures

To explore whether a flat-band system can accommodate superconductivity, we consider repulsively interacting fermions on the diamond chain, a simplest quasi-one-dimensional system that contains a flat band. Exact diagonalization and the density-matrix renormalization group (DMRG) are used to show that we have a significant binding energy of a Cooper pair with a long-tailed pair-pair correlation in real space when the total band filling is slightly below $1/3$, where the dispersive band interacts with the flat band that is empty but close to $E_F$. Pairs selectively formed across the outer sites of the diamond chain are responsible for the pairing correlation. At exactly $1/3$-filling an insulating phase emerges, where the entanglement spectrum indicates the particles on the outer sites are highly entangled and topological. These come from a peculiarity of the flat band in which "Wannier orbits" are not orthogonalizable., Comment: Phys. Rev. B, to be published

We examine quantum phases emerged by double degeneracy of $p$-orbital bands in attractive atomic Fermi gases loaded on a 1D optical lattice. Our numerical simulations by the density-matrix renormalization group predict the emergence of a state with a charge excitation gap, the Haldane insulator phase. A mapping onto an effective spin-$1$ model reveals its physical origin. Moreover, we show that population imbalance leads to richer diversity of the quantum phases, including a phase-separated polarized state. Finally, we study the effects of harmonic trap potential in this 1D chain., Comment: 7 pages, 5 figures

We study collective excitations in three- and four-band superconductors with inter-band frustration, which causes neither 0 nor $\pi$ inter-band phases in the superconducting state. Using a low-energy spin-Hamiltonian originating from a multi-band tight-binding model, we find that a massless Leggett mode occurs in a wide parameter region of this four-band system. This massless mode is related to the fact that the mean-field energy does not depend on a continuous superconducting phase. In other words, we find a link of the massless mode with a degeneracy between a time-reversal-symmetry-breaking state (neither 0 nor $\pi$ phases) and a time-reversal-symmetric state (either 0 or $\pi$ phases). Therefore, the mass of this collective mode characterizes well the time-reversal symmetry in frustrated multi-band superconductors., Comment: 4 pages, 4 figures

We propose how to create a non-trivial Haldane phase in atomic two-component Fermi-gas loaded on one-dimensional (1-D) optical lattice with trap potential. The Haldane phase is naturally formed on $p$-band Mott core in a wide range of the strong on-site repulsive interaction. The present proposal is composed of two steps, one of which is theoretical derivation of an effective 1-D S=1 interacting-chain model from the original tight-binding Hamiltonian handling the two $p$-orbitals, and the other of which is numerical demonstration employing the density-matrix renormalization-group for the formation of the Haldane phase on $p$-band Mott core and its associated features in the original tight-binding model with the harmonic trap potential., Comment: 5pages,4figures

We study the superfluid-Mott insulator (SF-MI) transition in an one-dimensional optical lattice system, and employ the Bose-Hubbard model in two dimension with a combined potential of an optical lattice in one direction and a confining harmonic trap in the other direction, which we refer to as the pseudo one-dimension Bose-Hubbard model. There some excited states with respect to the harmonic trap are considered. The Mott lobes shrink in the $\mu$ and $J$ directions of the $\mu$-$J$ phase diagram. The shrinkage occurs because the interactions involving the excited states become weaker than that between particles in the ground state. The dispersion of the in-site particle increases because the energy spacing between the eigenstates of the Hamiltonian decreases at finite temperature. The excited states significantly affect the robustness of the MI phase at finite temperate., Comment: 8 pages, 8 figures, 3 tables

We present an extension of Nelson's stochastic quantum mechanics to finite temperature. Utilizing the formulation of Thermo Field Dynamics (TFD), we can show that Ito's stochastic equations for tilde and non-tilde particle positions reproduce the TFD-type Schr\"odinger equation which is equivalent to the Liouville-von Neumann equation. In our formalism, the drift terms in the Ito's stochastic equation have the temperature dependence and the thermal fluctuation is induced through the correlation of the non-tilde and tilde particles. We show that our formalism satisfy the position-momentum uncertainty relation at finite temperature., Comment: 9 page, 2 figures