Related papers: Orbital-dependent backflow wave functions for real…
A statistical method is derived for the calculation of thermodynamic properties of many-body systems at low temperatures. This method is based on the self-healing diffusion Monte Carlo method for complex functions [F. A. Reboredo J. Chem.…
Momentum-space approach to calculation of one-electron energies and wave functions proposed initially by Fock for a hydrogen atom and considered later by Shibuya, Wulfman, and Koga for diatomic molecules is applied to clusters composed of…
We discuss an alternative accurate Monte Carlo method to calculate the ground-state energy and related quantities for Laughlin states of the fractional quantum Hall effect in a disk geometry. This alternative approach allows us to obtain…
We demonstrate a scaling method for non-Markovian Monte Carlo wave-function simulations used to study open quantum systems weakly coupled to their environments. We derive a scaling equation, from which the result for the expectation values…
We present a numerical method and computer code to calculate the radiative transfer and excitation of molecular lines. Formulating the Monte Carlo method from the viewpoint of cells rather than photons allows us to separate local and…
An explicitly orbital-dependent correlation energy functional is proposed, which is to be used in combination with the orbital-dependent exchange energy functional in energy-band calculations. It bears a close resemblance to the…
State-of-the-art many-body wave function techniques rely on heuristics to achieve high accuracy at an attainable cost to solve the many-body Schr\"odinger equation. By far the most common property used to assess accuracy has been the total…
We introduce a novel three-body correlation factor that is designed to vanish in the core region around each nucleus and approach a universal two-body correlation factor for valence electrons. The Transcorrelated Hamiltonian is used to…
We present an efficient method to find minimum energy structures using energy estimates from accurate quantum Monte Carlo calculations. This method involves a stochastic process formed from the stochastic energy estimates from Monte Carlo…
We present the numerical Quantum Monte Carlo results for the ground state energy of circular quantum dots in which Rashba spin-orbit iteraction is present. Diffusion Monte Carlo with spin propagation is applied in order to treat the…
In this paper, we propose a generic and systematic approach for study of the electronic structure for atoms or molecules. In particular, we address the issue of single particle states, or orbitals, which should be one of the most important…
We present an advanced $\textit{ab initio}$ quantum Monte Carlo (QMC) calculation of the ground state of undoped CaCuO$_2$. We extend the traditional single-determinant Slater-Jastrow approach to include multi-determinant wave functions,…
An interesting question in physics is how the correlation energy of atoms evolves upon forming a solid. Here, we address this problem for a specific case of double-layer FeSe. We used many-body wavefunction-based quantum Monte Carlo (QMC)…
Monte Carlo methods play a central role in particle physics, where they are indispensable for simulating scattering processes, modeling detector responses, and performing multi-dimensional integrals. However, traditional Monte Carlo methods…
This paper investigates Monte Carlo techniques for construction of compact wavefunctions for the internal atomic motion of the D3O+ ion. The polarization force field models of Stillinger, et al and of Ojamae, et al. were used. Initial pair…
To make useful connections with experimental measurements, correlated electronic structure theories must accurately predict chemical properties in addition to energies. We present a finite-difference based algorithm to compute first-order…
The computational cost of quantum Monte Carlo (QMC) calculations of realistic periodic systems depends strongly on the method of storing and evaluating the many-particle wave function. Previous work [A. J. Williamson et al., Phys. Rev.…
We revisit the accuracy of the variational Monte Carlo (VMC) method by taking an example of ground state properties for the one-dimensional Hubbard model. We start from the variational wave functions with the Gutzwiller and long-range…
We present a framework of an auxiliary field quantum Monte Carlo (QMC) method for multi-orbital Hubbard models. Our formulation can be applied to a Hamiltonian which includes terms for on-site Coulomb interaction for both intra- and…
A compression algorithm is introduced for multi-determinant wave functions which can greatly reduce the number of determinants that need to be evaluated in quantum Monte Carlo calculations. We have devised an algorithm with three levels of…