Related papers: Solvation free-energy pressure corrections in the …
The dimensional continuation approach to calculating the free energy of $d$-dimensional Euclidean CFT on the round sphere $S^d$ has been used to develop its $4-\epsilon$ expansion for a number of well-known non-supersymmetric theories, such…
We introduce a non-iterative energy correction, added on top of the rank-reduced coupled-cluster method with single, double, and triple substitutions, that accounts for excitations excluded from the parent triple excitation subspace. The…
We present a two-dimensional (2D) Particle-Particle-Particle-Mesh (P$^3$M) algorithm with an optimized Green function and adaptive softening length for gravitational lensing studies in N-Body simulations. The analytical form of the…
We present accurate nonrelativistic ground-state energies of the transition metal atoms of the 3d series calculated with Fixed-Node Diffusion Monte Carlo (FN-DMC). Selected multi-determinantal expansions obtained with the CIPSI method…
For simulating incompressible flows by projection methods. it is generally accepted that the pressure-correction stage is the most time-consuming part of the flow solver. The objective of the present work is to develop a fast hybrid…
This work assesses a classical density functional theory (DFT) model for predicting macroscopic static contact angles of pure substances and mixtures by comparison to own experimental data. We employ a DFT with a Helmholtz energy functional…
One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems…
Determining the solvation free energies of single ions in water is one of the most fundamental problems in physical chemistry and yet many unresolved questions remain. In particular, the ability to decompose the solvation free energy into…
The Multi-region Relaxed MHD (MRxMHD) has been successful in the construction of equilibria in three-dimensional (3D) configurations. In MRxMHD, the plasma is sliced into sub-volumes separated by ideal interfaces, each undergoing…
We compute the 3-point function of the stress-energy tensor in the d-dimensional CFT from the AdS_{d+1} gravity. For d=4 the coefficients of the three linearly independent conformally covariant forms entering the 3-point function are…
A very accurate, (HF)$_2$ potential energy surface (PES) is constructed based on \ai\ calculations performed using the MOLPRO package at the CCSD(T) level of theory with an aug-cc-pvQz-F12 basis set at about 161~000 points. a higher…
We describe a parallel linear-scaling computational framework developed to implement arbitrarily large multi-state empirical valence bond (MS-EVB) calculations within CHARMM. Forces are obtained using the Hellman-Feynmann relationship,…
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…
Free energy calculations are widely used tools in computational chemistry, but their dependence on the assignment of partial charges during force field parametrization reduces their accuracy and reproducibility. In this work, we highlight…
Accurate exchange-correlation (XC) potentials for 3-dimensional systems -- via solution of the \emph{inverse} density functional theory (DFT) problem -- are now available to test the quality of DFT approximations. Herein, the \emph{exact}…
Potential energy surfaces (PES's) of actinide nuclei are characterized by a two-humped barrier structure. At large deformations beyond the second barrier the occurrence of a third one was predicted by Mic-Mac model calculations in the…
Density functional theory (DFT) is an efficient instrument for describing a wide range of nanoscale phenomena: wetting transition, capillary condensation, adsorption, etc. In this paper, we suggest a method for obtaining the equilibrium…
An accurate non-gradient-expansion based correction to Thomas--Fermi is developed using solvable model. The used model is a system of $N$ non-interacting electrons moving independently in the Coulomb field of the nuclear charge. The…
Ice is one of the most important and interesting molecular crystals exhibiting a rich and evolving phase diagram. Recent discoveries mean that there are now twenty distinct polymorphs; a structural diversity that arises from a delicate…
The 2D/1D multiscale finite element method (MSFEM) is an efficient way to simulate rotating machines in which each iron sheet is exposed to the same field. It allows the reduction of the three dimensional sheet to a two dimensional…