Related papers: Revised self-consistent continuum solvation in ele…
The recently developed localized orbital scaling correction (LOSC) method shows the ability to systematically and size-consistently reduce the delocalization error existing in conventional density functional approximations (DFAs). Applying…
We present a new multi-fluid, multi-temperature plasma solver with adaptive Cartesian mesh (ACM) based on a full-Newton (non-linear, implicit) scheme for collisional low-temperature plasma. The particle transport is described using the…
We study the classic problem of ion solvation within the continuum theory of Dipolar-Poisson models. In this approach an ion is treated as a point charge within a sea of point dipoles. Both the standard Dipolar-Poisson model as well as the…
A new method of pseudo-state discretization is proposed for the method of continuum discretized coupled channels (CDCC) to deal with three-body breakup processes. We propose real- and complex-range Gaussian bases for the pseudo-state wave…
Reciprocal space methods for solving Poisson's equation for finite charge distributions are investigated. Improvements to previous proposals are presented, and their performance is compared in the context of a real-space density functional…
We construct a new phase-field model for the solvation of charged molecules with a variational implicit solvent. Our phase-field free-energy functional includes the surface energy, solute-solvent van der Waals dispersion energy, and…
We present a linear scaling formulation for the solution of the all-electron Coulomb problem in crystalline solids. The resulting method is systematically improvable and well suited to large-scale quantum mechanical calculations in which…
The particle number projected BCS (PBCS) approximation is tested against the exact solution of the SO(5) Richardson-Gaudin model for isovector pairing in a system of non-degenerate single particle orbits. Two isovector PBCS wave functions…
We present a continuation of our theoretical research into the influence of co-solvent polarizability on a differential capacitance of the electric double layer [EPL 111, 28002 (2015)]. We formulate a modified Poisson-Boltzmann theory,…
Accurately describing strong electron correlation in complex systems remains a prominent challenge in computational chemistry as near-term quantum algorithms treating total correlation often require prohibitively deep circuits. Here we…
A recently developed statistical mechanical Quasi-Chemical Theory (QCT) has led to significant insights into solvation phenomena for both hydrophilic and hydrophobic solutes. The QCT exactly partitions solvation free energies into three…
We analyze the mathematically rigorous BIBEE (boundary-integral based electrostatics estimation) approximation of the mixed-dielectric continuum model of molecular electrostatics, using the analytically solvable case of a spherical solute…
We demonstrate that the Vlasov equation describing collisionless self-gravitating matter may be solved with the so-called Schr\"odinger method (ScM). With the ScM, one solves the Schr\"odinger-Poisson system of equations for a complex wave…
Solvation free energies are efficiently predicted by molecular density functionnal theory (MDFT) if one corrects the overpressure introduced by the usual homogeneous reference fluid approximation. Sergiievskyi et al. [Sergiievskyi et al.,…
Achieving self-consistent convergence with the conventional effective-mass approach at ultra-low temperatures (below $4.2~K$) is a challenging task, which mostly lies in the discontinuities in material properties (e.g., effective-mass,…
We comment on article by Yi Zhang , Hanna Terletska, Ka-Ming Tam, Yang Wang, Markus Eisenbach, Liviu Chioncel, and Mark Jarrell [Phys. Rev. B {\bf 100}, 054205 (2019)]\cite{Zhang} in which to study substitution disordered systems, they…
Rider, Sinclair and Xu (2013) introduced a solvable two charge ensemble of interacting charged particles on the real line in the presence of the harmonic oscillator potential. It can be seen as a special form of a grand canonical ensemble…
A variety of self-consistent (SC) equations have been proposed for non-uniform states of liquid particles under external fields, including adsorbed states at solid substrates and confined states in pores. External fields represent not only…
Reliable first-principles calculations of electrochemical processes require accurate prediction of the interfacial capacitance, a challenge for current computationally-efficient continuum solvation methodologies. We develop a model for the…
The self-consistent field theory (SCFT) is used to study the mean potential near a charged plate inside a $m:-n$ electrolyte. A perturbation series is developed in terms of $g = 4 \pi b/\ell_{\rm {\scriptscriptstyle DB}}$, where $b,…