Related papers: Approaching exact hyperpolarizabilities via sum-ov…
We report on the result of quantum Monte Carlo simulation of quasi-one-dimensional electron systems at 1/4-filling, considering organic superconductors such as TMTSF- and TMTTF-salts. We focus on the effect of dimensionality (interchain…
We use a diffusion Monte Carlo method to solve the many-body Schr\"odinger equation describing fully-heavy tetraquark systems. This approach allows to reduce the uncertainty of the numerical calculation at the percent level, accounts for…
We present Quantum Monte Carlo calculations of the properties of a two-component mass imbalanced Fermi gas, corresponding to the $^6$Li-$^{40}$K mixture. We compute the equation of state of the unpolarized system as a function of the…
We investigate the ground-state properties of the two-dimensional Hubbard model, based on the off-diagonal wave function variational Monte Carlo method. We use an optimized wave function that is improved from an initial one-body wave…
Quantum Monte Carlo (QMC) methods are some of the most accurate methods for simulating correlated electronic systems. We investigate the compatibility, strengths and weaknesses of two such methods, namely, diffusion Monte Carlo (DMC) and…
A contact potential describing an effective interaction between atomic $^4$He reproducing the results obtained with the HFDHE2 potential by Aziz et al. is employed to study the resulting equation of state by means of Quantum Monte Carlo…
An ultracold Fermi gas with a zero-range attractive potential in the unitary limit is investigated using variational and diffusion Monte Carlo methods. Previous calculations have used a finite range interactions and extrapolate the results…
In this work, results are presented of Hybrid-Monte-Carlo simulations of the tight-binding Hamiltonian of graphene, coupled to an instantaneous long-range two-body potential which is modeled by a Hubbard-Stratonovich auxiliary field. We…
A method for precise calculation of the energy corrections due to second order electric quadrupole interactions, as well as mixed electric quadrupole-vacuum polarization in the framework of the dynamic hyperfine structure in heavy muonic…
We have evaluated conformational and orientational averages of binary interaction integrals for pairs of chains constituting atomistic representations of short polymer molecules. By considering A-A, B-B and A-B pairs, we relate these…
Chemically-active colloids modify the concentration of chemical solutes surrounding them in order to self-propel. In doing so, they generate long-ranged hydrodynamic flows and chemical gradients that modify the trajectories of other…
Coupled-cluster calculations of static electronic dipole polarizabilities for 145 organic molecules are performed to create a reference data set. The molecules are composed from carbon, hydrogen, nitrogen, oxygen, fluorine, sulfur,…
We demonstrate the feasibility of performing sufficient configurational sampling of disordered oxides directly from first principles without resorting to the use of fitted models such as cluster expansion. This is achieved by harnessing the…
A recently developed Quantum Monte Carlo algorithm based on the stochastic evolution of Hartree-Fock states has been applied to compute the static correlation functions of a one-dimensional model of attractively interacting two component…
The diffusion Monte Carlo method with symmetry-based state selection is used to calculate the quantum energy states of H$_2^+$ confined into potential barriers of atomic dimensions (a model for these ions in solids). Special solutions are…
We discuss electronic properties and their evolution for the linear chain of $H_2$ molecules in the presence of a uniform external force $f$ acting along the chain. The system is described by an extended Hubbard model within a fully…
In this paper, we propose a general analysis framework for inexact power iteration, which can be used to efficiently solve high dimensional eigenvalue problems arising from quantum many-body problems. Under the proposed framework, we…
This resonance is similar in character to other resonances in atomic physics. It is parameterized by its energy and its lifetime. A numerical discretization technique, the mapped Fourier grid method (MFG) is extended to the Dirac equation…
Exploring supersolidity in naturally occurring and artificially designed systems has been and will continue to be an area of immense interest. Here, we study how superfluid and charge-density-wave (CDW) states cooperate or compete in a…
Monte Carlo methods are used to study the phase transition in ammonium chloride from the orientationally ordered $\delta$ phase to the orientationally disordered $\gamma$ phase. An effective pair potential is used to model the interaction…