Related papers: Yambo: an \textit{ab initio} tool for excited stat…
The Hubbard model on a semi-infinite three-dimensional lattice is considered to investigate electron-correlation effects at single-crystal surfaces. The standard second-order perturbation theory in the interaction U is used to calculate the…
A local and distributive algorithm is proposed to find an optimal trial wave-function minimizing the Hamiltonian expectation in a quantum system. To this end, the quantum state of the system is connected to the Gibbs state of a classical…
Quantum Monte Carlo (QMC) methods such as variational Monte Carlo and fixed node diffusion Monte Carlo depend heavily on the quality of the trial wave function. Although Slater-Jastrow wave functions are the most commonly used variational…
The Josephson junction phase qubit has been shown to be a viable candidate for quantum computation. In recent years, the two coupled phase system has been extensively studied theoretically and experimentally. We have analyzed the quantum…
Recently, a novel bootstrap method for numerical calculations in matrix models and quantum mechanical systems is proposed. We apply the method to certain quantum mechanical systems derived from some well-known local toric Calabi-Yau…
The quasiparticle electronic structure and optical excitation of anatase TiO$_2$ is determined within the framework of many-body perturbation theory (MBPT) by combining the $G_0W_0$ method and the Bethe-Salpeter Equation (BSE). A modified…
We study the problem of computing energy density in one-dimensional quantum systems. We show that the ground-state energy per site or per bond can be computed in time (i) independent of the system size and subexponential in the desired…
TurboRVB is a computational package for {\it ab initio} Quantum Monte Carlo (QMC) simulations of both molecular and bulk electronic systems. The code implements two types of well established QMC algorithms: Variational Monte Carlo (VMC),…
Momentum-dependent local ansatz (MLA) wavefunction approach to correlated electrons in solids has been extended to the quasiparticle excited states on the basis of the Fermi liquid picture. The quasiparticle energy is derived from the…
We employ quantum Monte Carlo to obtain chemically accurate vertical and adiabatic excitation energies, and equilibrium excited-state structures for the small, yet challenging, formaldehyde and thioformaldehyde molecules. A key ingredient…
Semilocal density functional theory is the most used computational method for electronic structure calculations in theoretical solid-state physics and quantum chemistry of large systems, providing good accuracy with a very attractive…
The static and dynamic properties of many-body quantum systems are often well described by collective excitations, known as quasiparticles. Engineered quantum systems offer the opportunity to study such emergent phenomena in a precisely…
We introduce universal, easy-to-reproduce generative models for the QUBO instances to differentiate the performance of the hardware/solvers effectively. Our benchmark process extends the well-known Hebb's rule of associative memory with the…
New method for ab initio calculations of the properties of large size system based on phase-amplitude functional is presented. It is shown that Schrodinger equation for many electrons complex system including large size molecules, or…
GYOTO, a general relativistic ray-tracing code, is presented. It aims at computing images of astronomical bodies in the vicinity of compact objects, as well as trajectories of massive bodies in relativistic environments. This code is…
For materials which are incorrectly predicted by density functional theory to be metallic, an iterative procedure must be adopted in order to perform GW calculations. In this paper we test two iterative schemes based on the quasi-particle…
The key problem of statistical physics standing over one hundred years is how to exactly calculate the partition function (or free energy) of many-body interaction systems, which severely hinders application of the theory for realistic…
In the pursuit of numerically identifying the ground state of quantum many-body systems, approximate quantum wavefunction ansatzes are commonly employed. This study focuses on the spectral decomposition of these approximate quantum…
Estimating nonlinear properties such as R\'enyi entropies and observable-weighted moments serves as a central strategy for spectrum spectroscopy, which is fundamental to property prediction and analysis in quantum information science,…
The use of energy functionals based on density as the basic variable is advocated for ab initio molecular dynamics. It is demonstrated that the constraint of positivity of density can be incorporated easily by using square root density for…