Related papers: Noncovalent Interactions by QMC: Speedup by One-Pa…
The $^1S_0$ pairing in neutron matter has been investigated in presence of realistic two-- and three--nucleon interactions. We have adopted the Argonne $v_{8^\prime}$ NN and the Urbana IX 3N potentials. Quantum Monte Carlo theory,…
Uniform neutron matter is approximated by a cubic box containing a finite number of neutrons, with periodic boundary conditions. We report variational and Green's function Monte Carlo calculations of the ground state of fourteen neutrons in…
Modulating liquid-to-solid transitions and the resulting crystalline structure for tailored properties is much desired. Colloidal systems are exemplary to this end, but the fundamental knowledge gaps in relating the influence of…
The yardstick of new first-principles approaches to key points on reaction paths at metal surfaces is chemical accuracy compared to reliable experiment. By this we mean that such values as the activation barrier are required to within 1…
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…
Auxiliary Field Diffusion Monte Carlo (AFDMC) calculations have been employed to revise the interaction between $\Lambda$-hyperons and nucleons in hypernuclei. The scheme used to describe the interaction, inspired by the phenomenological…
The one-dimensional triplet contact process with diffusion (TCPD) model has been studied using fast multispin GPU Monte Carlo simulations. In particular, the particle density \rho and the density of pairs of neighboring particles \rho_p…
We report benchmark calculations of the energy per particle of pure neutron matter as a function of the baryon density using three independent many-body methods: Brueckner-Bethe-Goldstone, Fermi hypernetted chain/single-operator chain, and…
Kinetic Monte Carlo models parameterized by first principles calculations are widely used to simulate atomic diffusion. However, accurately predicting the activation energies for diffusion in substitutional alloys remains challenging due to…
Contributions from connected quintuple excitations in coupled cluster theory can reach the 0.5 kcal/mol range, important enough to matter in accurate computational thermochemistry, yet the very steep $\propto N^{12}$ CPU time scaling…
Singlet fission (SF) is a multi-exciton generation process that could be harnessed to improve the efficiency of photovoltaic devices. Experimentally, systems derived from the pentacene molecule have been shown to exhibit ultrafast SF with…
In this work, we develop a size extensive Auxiliary-Field Quantum Monte Carlo (AFQMC) approach that scales as $O(N^5)$ for local energy evaluation by treating the Coupled Cluster Singles and Doubles (CCSD) trial wavefunctions…
Applying a macroscopic reduction procedure on the improved quantum molecular dynamics (ImQMD) model, the energy dependences of the nucleus-nucleus potential, the friction parameter, and the random force characterizing a one-dimensional…
The one-dimensional pair contact process with a particle source is studied by using dynamical cluster mean-field approximations with sites up to $n=12$. The results obtained for different levels of approximation become convergent especially…
Neutron matter, through its connection to neutron stars as well as systems like cold atom gases, is one of the most interesting yet computationally accessible systems in nuclear physics. The Configuration-Interaction Monte Carlo (CIMC)…
Optimizing or sampling complex cost functions of combinatorial optimization problems is a longstanding challenge across disciplines and applications. When employing family of conventional algorithms based on Markov Chain Monte Carlo (MCMC)…
We present a study of mono(benzene)TM and bis(benzene)TM systems, where TM={Mo,W}. We calculate the binding energies by quantum Monte Carlo (QMC) approaches and compare the results with other methods and available experiments. The orbitals…
We develop a novel multilevel asymptotic-preserving Monte Carlo method, called Multilevel Kinetic-Diffusion Monte Carlo (ML-KDMC), for simulating the kinetic Boltzmann transport equation with a Bhatnagar-Gross-Krook (BGK) collision…
We have performed a FCI-quality benchmark calculation for the tetramethyleneethane molecule in cc-pVTZ basis set employing a subset of CASPT2(6,6) natural orbitals for the FCIQMC calculation. The results are in an excellent agreement with…
We demonstrate the feasibility of realistic Shell-Model Monte Carlo (SMMC) calculations spanning multiple major shells, using a realistic interaction whose bad saturation and shell properties have been corrected by a newly developed general…