Related papers: Accurate non-covalent interaction energies via an …
We recently proposed a novel approach to converging electronic energies equivalent to high-level coupled-cluster (CC) computations by combining the deterministic CC($P$;$Q$) formalism with the stochastic configuration interaction (CI) and…
A variational approach, based on a discrete representation of the chain, is used to calculate free energy and conformational properties in polyelectrolytes. The true bond and Coulomb potentials are approximated by a trial isotropic harmonic…
We investigate the convergence of quasi-particle energies for periodic systems to the thermodynamic limit using increasingly large simulation cells corresponding to increasingly dense integration meshes in reciprocal space. The…
With the rapid development of modern measurement techniques, the energy resolution of $1 \, meV$ can now be easily obtained. Generally, the driving mechanisms of the physical, chemical or biological processes of the matters or the living…
We consider the thermodynamics of a uniformly charged polyelectrolyte with harmonic bonds. For such a system there is at high temperatures an approximate scaling of global properties like the end-to-end distance and the interaction energy…
Because micro-ions accumulate around highly charged colloidal particles in electrolyte solutions, the relevant parameter to compute their interactions is not the bare charge, but an effective (or renormalized) quantity, whose value is…
The relative energies of different phases or polymorphs of molecular solids can be small, less than a kiloJoule/mol. Reliable description of such energy differences requires high quality treatment of electron correlations, typically beyond…
We have developed and benchmarked a new extended basis set for explicitly correlated calculations, namely cc-pV5Z-F12. It is offered in two variants, cc-pV5Z-F12 and cc- pV5Z-F12(rev2), the latter of which has additional basis functions on…
The problem with the use of scaling arguments for simultaneous studies of different weak interaction processes is discussed. When different neutrino scattering cross sections involving quite different momentum transfers are being compared…
The conversion of $\mathrm{CO_2}$ into useful products such as methanol is a key strategy for abating climate change and our dependence on fossil fuels. Developing new catalysts for this process is costly and time-consuming and can thus…
Accurate interaction potentials between microscopic components such as colloidal particles or cells are crucial to understanding a range of processes, including colloidal crystallization, bacterial colony formation, and cancer metastasis.…
A number of iterative and perturbative approximations to the full equation-of-motion coupled cluster method with single, double, and triple excitations (EOM-CCSDT) are evaluated in the context of calculating the K-edge core-excitation and…
One-way nonreciprocal interactions between two quantum systems are typically described by a cascaded quantum master equation, and rely on an effective breaking of time-reversal symmetry as well as the balancing of coherent and dissipative…
In this paper we present a method to accurately compute the energy of the magnetostatic interaction between linearly (or uniformly, as a special case) magnetized polyhedrons. The method has applications in finite element micromagnetics, or…
The recently developed semistochastic heat-bath configuration interaction (SHCI) method is a systematically improvable selected configuration interaction plus perturbation theory method capable of giving essentially exact energies for…
When a colloid is mixed with a depletant such as a non-adsorbing polymer, one observes attractive effective interactions between the colloidal particles. If these particles are anisotropic, analysis of these effective interactions is…
The interaction energy and minimum energy structure for different geometries of the benzene dimer has been calculated using the recently developed nonlocal correlation energy functional for calculating dispersion interactions. The…
Various properties of the general two-center two-electron integral over the explicitly correlated exponential function are analyzed for the potential use in high precision calculations for diatomic molecules. A compact one dimensional…
Variational and diffusion quantum Monte Carlo (VMC and DMC) methods with Slater-Jastrow-backflow trial wave functions are used to study the spin-polarized three-dimensional uniform electron fluid. We report ground state VMC and DMC energies…
Exact-exchange energy density and energy density of a semilocal density functional approximation are two key ingredients for modeling the static correlation, a strongly nonlocal functional of the density, through a local hybrid functional.…