Related papers: Capturing spin fluctuations in CaCuO$_2$: $\textit…
Ground state properties of multi-orbital Hubbard models are investigated by the auxiliary field quantum Monte Carlo method. A Monte Carlo technique generalized to the multi-orbital systems is introduced and examined in detail. The algorithm…
The J1-J2 square lattice Heisenberg model with spin S=1/2 has three phases with long-range magnetic order and two unconventionally ordered phases depending on the ratio of exchange constants. It describes a number of recently found layered…
We present detailed calculations of the magnetic ground state properties of Cs$_2$CuCl$_4$ in an applied magnetic field, and compare our results with recent experiments. The material is described by a spin Hamiltonian, determined with…
We have studied the ground state of the two-dimensional Hubbard model by using the adaptive sampling quantum monte carlo method. We found enhancement of the d-wave correlation function, the spin gap and the coexistence of both the…
Polarized and unpolarized neutron triple-axis spectrometry was used to study the dynamical magnetic susceptibility $\chi^{\prime\prime}({\bf q},\omega)$ as a function of energy ($\hbar\omega$) and wave vector (${\bf q}$) in a wide…
We present variational Monte Carlo (VMC) results for the Gutzwiller-projected coexisting state including both antiferromagnetic (AFM) order and superconducting (SC) order in the two-dimensional t-t'-t"-J model. By further considering…
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…
We investigate the properties of the frustrated underdoped Hubbard model on the square lattice using two complementary approaches, the dynamical cluster extension of dynamical mean field theory, and variational Monte Carlo simulations of…
We report variational and diffusion quantum Monte Carlo (VMC and DMC) studies of the binding curve of the ground-state chromium dimer. We employed various single determinant (SD) or multi-determinant (MD) wavefunctions multiplied by a…
Recent neutron scattering, nuclear magnetic resonance, and scanning tunneling microscopy experiments have yielded valuable new information on the interplay between charge and spin density wave order and superconductivity in the cuprate…
Spin fluctuation-induced superconductivity in two-dimensional organic compounds such as \kappa-(ET)_2-X is investigated by using a simplified dimer Hubbard model with right-angled isosceles triangular lattice (transfer matrices -\tau,…
Neutron scattering experiments continue to improve our knowledge of spin fluctuations in layered cuprates, excitations that are symptomatic of the electronic correlations underlying high-temperature superconductivity. Time-of-flight…
We study the fluctuations responsible for pairing in the $d$-wave superconducting state of the two-dimensional Hubbard model at intermediate coupling within a cluster dynamical mean-field theory with a numerically exact quantum impurity…
We argue that recent neutron scattering measurements by Lake et. al. (Science 291, 1759 (2001)) of the spin excitation spectrum of LSCO in a magnetic field can be understood in terms of proximity to a phase with co-existing…
We make use of the strong spin-charge coupling in the electron-doped cuprate $\mathrm{Nd}_{2-x}\mathrm{Ce}_x\mathrm{CuO}_4$ to probe changes in its spin system via magnetotransport measurements. We present a detailed study of the…
We propose the multi-state complete-active-space second-order perturbation theory spin-orbit method (MS-CASPT2-SO) for electronic structure calculations. It is a two-step spin-orbit coupling method that does not make use of energy shifts…
The quantum Monte Carlo algorithm is arguably one of the most powerful computational many-body methods, enabling accurate calculation of many properties in interacting quantum systems. In the presence of the so-called sign problem, the…
Magnetic properties of a one-dimensional frustrated quantum spin system Rb2Cu2Mo3O12 is investigated by the muon spin relaxation (muSR) technique. Although this system shows an incommensurate spin correlation in neutron scattering, it has…
We study the properties of generalized striped phases of doped cuprate planar quantum antiferromagnets. We invoke an effective, spatially anisotropic, non-linear sigma model in two space dimensions. Our theoretical predictions are in…
The wavefunction of an incommensurate ground state for a one-dimensional discrete sine-Gordon model -- the Frenkel-Kontorova (FK) model -- at zero temperature is calculated by the quantum Monte Carlo method. It is found that the ground…