相关论文: State-averaged Monte Carlo configuration interacti…
Chance constrained stochastic model predictive controllers (CC-SMPC) trade off full constraint satisfaction for economical plant performance under uncertainty. Previous CC-SMPC works are over-conservative in constraint violations leading to…
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…
We report on precision measurements of the frequency of the radial compression mode in a strongly interacting, optically trapped Fermi gas of Li-6 atoms. Our results allow for a test of theoretical predictions for the equation of state in…
A quantum Monte Carlo method is introduced to optimize excited state trial wavefunctions. The method is applied in a correlation function Monte Carlo calculation to compute ground and excited state energies of bosonic van der Waals clusters…
We study properties of normal, superconducting (SC) and CDW states for an attractive Hubbard model on the square lattice, using a variational Monte Carlo method. In trial wave functions, we introduce an interspinon binding factor,…
The atmospheric reaction of H$_2$S with Cl has been reinvestigated to check if, as previously suggested, only explicit dynamical computations can lead to an accurate evaluation of the reaction rate because of strong recrossing effects and…
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 provide a spin-adapted formulation of the Full Configuration Interaction Quantum Monte Carlo (FCIQMC) algorithm, based on the Graphical Unitary Group Approach (GUGA), which enables the exploitation of SU(2) symmetry within this…
This work presents a series of highly-accurate excited-state properties obtained using high-order coupled-cluster (CC) calculations performed with a series of diffuse containing basis sets, as well as extensive comparisons with experimental…
We present a detailed analysis of methods to reduce statistical errors and excited-state contamination in the calculation of matrix elements of quark bilinear operators in nucleon states. All the calculations were done on a 2+1 flavor…
We propose the concept of machine learning configuration interaction (MLCI) whereby an artificial neural network is trained on-the-fly to predict important new configurations in an iterative selected configuration interaction procedure. We…
Striving to define very accurate vertical transition energies, we perform both high-level coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction (sCI) calculations (up to several millions of determinants)…
We show conclusively that a pseudogap state can arise at $T > T_c$, for reasonable pairing interaction strength, from order parameter fluctuations in a two dimensional minimal model of $d$-wave superconductivity. The occurrence of the…
We report quantum Monte Carlo calculations of ground and low-lying excited states for nuclei with A \leq 7 using a realistic Hamiltonian containing the Argonne v18 two-nucleon and Urbana IX three-nucleon potentials. A detailed description…
The continuous imaginary-time quantum Monte Carlo method with the worm update algorithm is applied to explore the ground state properties of the spin-1/2 Heisenberg model with antiferromagnetic (AF) coupling $J>0$ and ferromagnetic (F)…
We extend the scope of full configuration interaction quantum Monte Carlo (FCIQMC) to be applied to coupled fermion-boson hamiltonians, alleviating the a priori truncation in boson occupation which is necessary for many other wave function…
Using the electron-hydrogen scattering Temkin-Poet model we investigate the behavior of the cross sections for excitation of all of the states used in the convergent close-coupling (CCC) formalism. In the triplet channel, it is found that…
We explore correlated electron states in harmonically confined few-electron quantum dots in an external magnetic field by the path-integral Monte Carlo method for a wide range of the field and the Coulomb interaction strength. Using the…
We propose a new type of Monte-Carlo method which enables us to study the excited state of many-body systems.
Pressure-induced phase transitions of spin-crossover materials were simulated by a Monte Carlo simulation in the constant pressure ensemble for the first time. Here, as the origin of the cooperative interaction, we adopt elastic interaction…