Related papers: Systematic discrepancies between reference methods…
The effect of the applied trajectory length on the convergence of the static dielectric constant and the self-diffusion coefficient were examined for the SPC/E water model in the NVT ensemble with different system size at 293 K. Very long…
A hybrid mesoscopic multi-particle collision model is used to study diffusion-influenced reaction kinetics. The mesoscopic particle dynamics conserves mass, momentum and energy so that hydrodynamic effects are fully taken into account.…
We present a simple and non-empirical method to determine optimal scaling coefficients, within the (spin-component)-scaled MP2 approach, for calculating intermolecular potential energies of noncovalently-interacting systems. The method is…
This paper presents an approach for obtaining accurate interaction energies at the DFT level for systems where dispersion interactions are important. This approach combines Becke and Johnson's [J. Chem. Phys. 127, 154108 (2007)] method for…
Microscopic processes on surfaces such as adsorption, desorption, diffusion and reaction of interacting particles can be simulated using kinetic Monte Carlo (kMC) algorithms. Even though kMC methods are accurate, they are computationally…
Excited states exhibiting double excitation character are notoriously difficult to model using conventional single-reference methods, such as adiabatic time-dependent density-functional theory (TD-DFT) or equation-of-motion coupled cluster…
Diffusion Monte Carlo (DMC) based on fixed-node approximation has enjoyed significant developments in the past decades and become one of the go-to methods when accurate ground state energy of molecules and materials is needed. The remaining…
Efficient Monte Carlo (MC) sampling of many-body systems with long-range electrostatics is often limited by the cost of per-move energy-difference evaluation under periodic boundary conditions. We present DMK-MC, an accelerated MC method…
The LHCb collaboration amplitude analysis of the decays $B^+ \to D^+ D^- K^+$, $B^+ \to D^- D_s^+ \pi^+$, and $B^0 \to \bar{D}^0 D_s^+ \pi^-$ suggested the existence of two new resonant $J^P=0^+$ states with minimum quark content $\bar{u}…
We performed simulations for solid molecular hydrogen at high pressures (250GPa$\leq$P$\leq$500GPa) along two isotherms at T=200 K (phases III and VI) and at T=414 K (phase IV). At T=200K we considered likely candidates for phase III, the…
We report a study of the electronic dissociation energy of the water dimer using quantum Monte Carlo (QMC) techniques. We have performed variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) calculations of the…
Magnetic impurities in strongly correlated electronic systems serve as sensitive probes to a wide range of many-body quantum phenomena. Broken symmetries in such a system can lead to inequivalent lattice sites, and magnetic impurities may…
The dynamical cluster-decay model (DCM) is developed further for the decay of hot and rotating compound nuclei (CN) formed in light heavy-ion reactions. The model is worked out in terms of only one parameter, namely the neck-length…
We introduce a system-independent method to derive effective atomic C$_6$ coefficients and polarizabilities in molecules and materials purely from charge population analysis. This enables the use of dispersion-correction schemes in…
When the number of strongly correlated electrons becomes larger, the single-reference coupled-cluster (CC) CCSD, CCSDT, etc. hierarchy displays an erratic behavior, while traditional multi-reference approaches may no longer be applicable…
We have calculated the exchange, correlation, and total electronic energy of a realistic InAs self-assembled quantum dot embedded in a GaAs matrix as a function of the number of electrons in the dot. The many-body interactions have been…
While limited coupled cluster theory is \textit{formally} nonvariational, it is not broadly appreciated whether this is a major issue \textit{in practice}. We carried out a detailed comparison with \textit{de facto} full CI energies for a…
Parity and time-reversal violating electric dipole moment (EDM) of $^{171}$Yb is calculated accounting for the electron correlation effects over the Dirac-Hartree-Fock (DHF) method in the relativistic Rayleigh-Schr\"odinger many-body…
We study the effective interaction between differently charged polyelectrolyte-colloid complexes in electrolyte solutions via Monte Carlo simulations. These complexes are formed when short and flexible polyelectrolyte chains adsorb onto…
The relevance of equilibrium in a multifragmentation reaction of very central $^{40}Ca+^{40}Ca$ collisions at 35 MeV/nucleon is investigated by using simulations of Antisymmetrized Molecular Dynamics (AMD). Two types of ensembles are…