Related papers: Electronic structure quantum Monte Carlo
We show how the effects of large numbers of measurements on many-body quantum ground and thermal states can be studied using Quantum Monte Carlo (QMC). Density matrices generated by measurement in this setting feature products of many local…
Building on recent solutions of the fermion sign problem for specific models we present two continuous-time quantum Monte Carlo methods for efficient simulation of mass-imbalanced Hubbard models on bipartite lattices at half-filling. For…
Variational quantum Monte Carlo (QMC) is an ab-initio method for solving the electronic Schr\"odinger equation that is exact in principle, but limited by the flexibility of the available ansatzes in practice. The recently introduced deep…
Computational methods both open the frontiers of economic analysis and serve as a bottleneck in what can be achieved. We are the first to study whether Quantum Monte Carlo (QMC) algorithm can improve the runtime of economic applications and…
Point defects are of interest for many applications, from quantum sensing to modifying bulk properties of materials. Because of their localized orbitals, the electronic states are often strongly correlated, which has led to a proliferation…
The recently developed density matrix quantum Monte Carlo (DMQMC) algorithm stochastically samples the N -body thermal density matrix and hence provides access to exact properties of many-particle quantum systems at arbitrary temperatures.…
The Quantum Monte Carlo simulation of the two-dimensional Emery model of the CuO2 plane of hight Tc superconductors were performed. The method based on the direct-space proposed by Suzuki and Hirsch was used. Contrary to the method based on…
Describing correlated electron systems near phase transitions has been a major challenge in computational condensed-matter physics. In this paper, we apply highly accurate fixed node quantum Monte Carlo techniques, which directly work with…
We present accurate many-body results of the electronic densities in several solid materials, including Si, NaCl, and Cu. These results are obtained using the ab initio auxiliary-field quantum Monte Carlo (AFQMC) method working in a…
We present a quantum Monte Carlo algorithm for the simulation of general quantum and classical many-body models within a single unifying framework. The algorithm builds on a power series expansion of the quantum partition function in its…
Here we develop a new scheme of projective quantum Monte-Carlo (QMC) simulation combining unbiased zero-temperature (projective) determinant QMC and variational Monte-Carlo based on Gutzwiller projection wave function, dubbed as…
Variational Monte Carlo calculations have recently reached state-of-the-art accuracy in the approximation of ground state properties of quantum many-body systems. Making use of flexible neural quantum states and automatic differentiation…
Quantum computing technologies are making steady progress. This has opened new opportunities for tackling problems whose complexity prevents their description on classical computers. A prototypical example of these complex problems are…
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…
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…
Quantum impurity models describe an atom or molecule embedded in a host material with which it can exchange electrons. They are basic to nanoscience as representations of quantum dots and molecular conductors and play an increasingly…
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 review quantum Monte Carlo methods for dealing with large shell model problems. These methods reduce the imaginary-time many-body evolution operator to a coherent superposition of one-body evolutions in fluctuating one-body fields; the…
We introduce a novel many body method which combines two powerful many body techniques, viz., quantum Monte Carlo and coupled cluster theory. Coupled cluster wave functions are introduced as importance functions in a Monte Carlo method…
Variational Monte Carlo and Green's function Monte Carlo are powerful tools for calculations of properties of light nuclei using realistic two-nucleon and three-nucleon potentials. Recently the GFMC method has been extended to multiple…