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Contracted Gaussian basis sets for molecular calculations are derived from uncontracted (12,8) and (12,9) sets for the neutral second row atoms, Z=11–18, and for the negative ions P−, S−, and Cl−. Calculations on...

First-principles simulation, meaning density-functional theory calculations with plane waves and pseudopotentials, has become a prized technique in condensed-matter theory. Here I look at the basics of the suject, give a...

Contracted Gaussian basis sets of triple zeta valence (TZV) quality are presented for Li to Kr. The TZV bases are characterized by typically including a single contraction to describe inner shells and three basis functio...

Materias / palabras clave: Message passing; Computer science; Parallel computing; Message Passing Interface; Dynamics (music); Computational science; Molecular dynamics; Physics; Acoustics; Quantum mechanics

Multiwfn is a multifunctional program for wavefunction analysis. Its main functions are: (1) Calculating and visualizing real space function, such as electrostatic potential and electron localization function at point, i...

Abstract ORCA is a general‐purpose quantum chemistry program package that features virtually all modern electronic structure methods (density functional theory, many‐body perturbation and coupled cluster theories, an...

A computer is generally considered to be a universal computational device; i.e., it is believed able to simulate any physical computational device with a cost in computation time of at most a polynomial factor: It is not...

The previously developed particle mesh Ewald method is reformulated in terms of efficient B-spline interpolation of the structure factors. This reformulation allows a natural extension of the method to potentials of the ...

CHARMM is an academic research program used widely for macromolecular mechanics and dynamics with versatile analysis and manipulation tools of atomic coordinates and dynamics trajectories. CHARMM-GUI, http://www.charmm-g...

The parametrization and testing of the OPLS all-atom force field for organic molecules and peptides are described. Parameters for both torsional and nonbonded energetics have been derived, while the bond stretching and a...

We present a simple procedure to generate first-principles norm-conserving pseudopotentials, which are designed to be smooth and therefore save computational resources when used with a plane-wave basis. We found that the...

Learning to store information over extended time intervals by recurrent backpropagation takes a very long time, mostly because of insufficient, decaying error backflow. We briefly review Hochreiter's (1991) analysis of t...

Molecular mechanics is powerful for its speed in atomistic simulations, but an accurate force field is required. The Amber ff99SB force field improved protein secondary structure balance and dynamics from earlier force f...

Materias / palabras clave: Surface tension; Curvature; Capillary surface; Surface (topology); Mechanics; Transition point; Point (geometry); Classical mechanics; Mathematics; Geometry; Physics; Statistical physics

Materias / palabras clave: Ab initio; Hamiltonian (control theory); Basis set; Plane wave; Statistical physics; Ab initio quantum chemistry methods; Density functional theory; Electronic structure; Phonon; Degrees of freedom (physics and chemistry...

Materias / palabras clave: Cartesian coordinate system; Holonomic constraints; Verlet integration; Equations of motion; Constraint (computer-aided design); Numerical integration; Classical mechanics; Molecular dynamics; Motion (physics); Generaliz...

Materias / palabras clave: Volume of fluid method; Compressibility; Boundary (topology); Finite volume method; Mechanics; Volume (thermodynamics); Computer science; Free surface; Physics; Mathematics; Mathematical analysis; Flow (mathematics)

Materias / palabras clave: materials modeling and theory, novel materials, computational methods, theoretical simulation; Technology: Electrical engineering. Electronics. Nuclear engineering: Materials of engineering and construction. Mechanics of...

Materias / palabras clave: mechanical engineering, fluid mechanics, hydraulic engineering, flow prediction, computational methods; Technology: Engineering (General). Civil engineering (General)

Materias / palabras clave: solid mechanics, mechanics of materials and structures; Technology: Engineering (General). Civil engineering (General): Mechanics of engineering. Applied mechanics

Materias / palabras clave: solid mechanics, mechanics of materials, structural mechanics, computational mechanics, biomechanics, composite materials; Technology: Engineering (General). Civil engineering (General): Mechanics of engineering. Applied...

Materias / palabras clave: design, engineering, computer science, artificial intelligence, computational mechanics; Technology: Electrical engineering. Electronics. Nuclear engineering: Electronics: Computer engineering. Computer hardware

Materias / palabras clave: biomechanics, animal locomotion, plant biomechanics, biofluid mechanics, comparative biomechanics, computational biomechanics; Technology: Engineering (General). Civil engineering (General): Mechanics of engineering. App...

Materias / palabras clave: materials by design, data mining, materials data generation, computational studies, materials discovery; Technology: Electrical engineering. Electronics. Nuclear engineering: Materials of engineering and construction. Me...