Related papers: Variational Monte Carlo and Configurational Intera…
Tight-binding model of the AA-stacked bilayer graphene with screened electron-electron interactions has been studied using the Hybrid Monte Carlo simulations on the original double-layer hexagonal lattice. Instantaneous screened Coulomb…
Fluorobenzene, or 1,4-difluorobenzene or hexafluorobenzene + alkane mixtures and hexafluorobenzene + benzene, or + toluene, or + 1,4-dimethylbenzene systems have been studied using thermodynamic properties from the literature and through…
We investigate an approach for studying the ground state of a quantum many-body Hamiltonian that is based on treating the correlation functions as variational parameters. In this approach, the challenge set by the exponentially-large…
The structure of lamellar phases of symmetric $AB$ diblock copolymers in a thin film is investigated. We quantitatively compare the composition profiles and profiles of individual segments in self-consistent field calculations with Monte…
Learning the structure of the entanglement Hamiltonian (EH) is central to characterizing quantum many-body states in analog quantum simulation. We describe a protocol where spatial deformations of the many-body Hamiltonian, physically…
We propose a novel wave function partitioning method that integrates deep-learning variational Monte Carlo with ans\"atze based on generalized product functions. This approach effectively separates electronic wave functions (WFs) into…
The electron-phonon and Coulomb interactions inC$_{60}$, and larger fullerene spheres are analyzed. The coupling between electrons and intramolecular vibrations give corrections $\sim 1 - 10$ meV to the electronic energies for C$_{60}$, and…
We describe CPMC-Lab, a Matlab program for the constrained-path and phaseless auxiliary-field Monte Carlo methods. These methods have allowed applications ranging from the study of strongly correlated models, such as the Hubbard model, to…
Brownian dynamics simulations are used to study highly entangled solutions of semiflexible polymers. Bending fluctuations of semiflexible rods are signficantly affected by entanglement only above a concentration $c^{**}$, where $c^{**}\sim…
Motivated by recent developments in conformal field theory (CFT), we devise a Quantum Monte Carlo (QMC) method to calculate the moments of the partially transposed reduced density matrix at finite temperature. These are used to construct…
The structural, electronic and magnetic properties of Co$_n$ clusters ($n=2-$20) have been investigated using density functional theory within the pseudopotential plane wave method. An unusual hexagonal growth pattern has been observed in…
We present a study of mono(benzene)TM and bis(benzene)TM systems, where TM={Mo,W}. We calculate the binding energies by quantum Monte Carlo (QMC) approaches and compare the results with other methods and available experiments. The orbitals…
A possibility of the electronic origin of the high-temperature superconductivity in cuprates is probed with the quantum Monte Carlo method by revisiting the three-band Hubbard model comprising Cu$3d_{x^2-y^2}$ and O$2p_\sigma$ orbitals. The…
The bond-valence model is a standard way to estimate bond strengths in crystals, but its exponential dependence on bond length has lacked a derivation from a specific physical interaction. We show that this form emerges as the leading-order…
Accurate exchange-correlation (XC) potentials are essential for density functional theory, yet reliable approximations remain challenging for strongly correlated systems. In this work, we present a quantum algorithmic framework to determine…
The `dynamic' Hubbard Hamiltonian describes interacting fermions on a lattice whose on-site repulsion is modulated by a coupling to a fluctuating bosonic field. We investigate one such model, introduced by Hirsch, using the determinant…
Monte Carlo methods are widely used importance sampling techniques for studying complex physical systems. Integrating these methods with deep learning has significantly improved efficiency and accuracy in high-dimensional problems and…
An extensive Quantum Monte Carlo calculation is performed for the two-leg Hubbard ladder model to clarify whether the singlet pairing correlation decays slowly, which is predicted from the weak-coupling theory but controversial from…
By atomistic modeling of moir{\'e} patterns of graphene on a substrate with a small lattice mismatch, we find qualitatively different strain distributions for small and large misorientation angles, corresponding to the…
Tailoring the performance of next-generation high entropy materials requires a deep understanding of the competition between entropy-driven random solid solution and enthalpy-driven chemical ordering. Investigating such order and disorder…