Related papers: Quantum Monte Carlo study of MnO solid
Reliable simulations of correlated quantum systems, including high-temperature superconductors and frustrated magnets, are increasingly desired nowadays to further understanding of essential features in such systems. Quantum Monte Carlo…
Computation of ionic forces using quantum Monte Carlo methods has long been a challenge. We introduce a simple procedure, based on known properties of physical electronic densities, to make the variance of the Hellmann-Feynman estimator…
In cavity quantum materials, entangling strongly correlated electrons with quantum light provides a unique opportunity to explore novel quantum phases and phase transitions absent in conventional solid-state materials. In this study, we…
Ab initio quantum Monte Carlo (QMC) is a state-of-the-art numerical approach for evaluating accurate expectation values of many-body wavefunctions. However, one of the major drawbacks that still hinders widespread QMC applications is the…
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 study of ultracold optically trapped atoms has opened new vistas in the physics of correlated quantum systems. Much attention has now turned to mixtures of bosonic and fermionic atoms. A central puzzle is the disagreement between the…
We analyze the effect of increasing charge density on the Fixed Node Errors in Diffusion Monte Carlo by comparing FN-DMC calculations of the total ground state energy on a 4 electron system done with a Hartree-Fock based trial wave function…
Recent experimental discovery of several families of kagome-lattice materials has boosted the interest in electronic correlations on kagome lattice. As an initial step to understand the observed complex phenomena, it is helpful to know the…
In nuclear fusion and fission, fluctuation and dissipation arise due to the coupling of collective degrees of freedom with internal excitations. Close to the barrier, both quantum, statistical and non-Markovian effects are expected to be…
We perform \emph{ab initio} quantum Monte Carlo (QMC) simulations of the warm dense uniform electron gas in the thermodynamic limit. By combining QMC data with linear response theory we are able to remove finite-size errors from the…
Recent applications of Quantum Monte Carlo (QMC) technique to Fe-based superconductors opened a way to directly verify the applicability of the itinerant scenario for these systems. Fe-based superconductors undergo various instabilities…
Monte Carlo evaluation is used to calculate heavy-ion elastic scattering including the center-of-mass correction and the Coulomb interaction.Angular distributions are presented for a number of nuclear pairs over a wide energy range using…
The variational Monte Carlo method is used to find the ground state of six quarks confined to a cavity of diameter R_c, interacting via an assumed non-relativistic constituent quark model (CQM) Hamiltonian. We use a flux-tube model…
We study the electronic structure and the magnetic correlations of cyanocobalamin ($C_{63}H_{88}CoN_{14}O_{14}P$) by using the framework of the multi-orbital single-impurity Haldane-Anderson model of a transition metal impurity in a…
The static-response function of strongly interacting neutron matter contains crucial information on this interacting many-particle system, going beyond ground-state properties. In the present work, we tackle this problem with quantum Monte…
Representations of atomic orbitals based on Monte-Carlo (MC) approaches are not always correct when using various sets of orthogonal coordinates other than Cartesian coordinates. The analysis proposed here gives elements for a proper use of…
The ab-initio phase diagram of dense hydrogen is very sensitive to errors in the treatment of electronic correlation. Recently, it has been shown that the choice of the density functional has a large effect on the predicted location of both…
We elucidate the origin of large differences (two-fold or more) in the fixed-node errors between the first- vs second-row systems for single-configuration trial wave functions in quantum Monte Carlo calculations. This significant difference…
We investigate the inclusion of variable spins in electronic structure quantum Monte Carlo, with a focus on diffusion Monte Carlo with Hamiltonians that include spin-orbit interactions. Following our previous introduction of fixed-phase…
Finding an accurate ab initio approach for calculating the electronic properties of transition metal oxides has been a problem for several decades. In this paper, we investigate the electronic structure of the transition metal monoxides…