Search results
Results from the WOW.Com Content Network
The Gaussian and Augmented Plane Waves method (GAPW) as an extension of the GPW method allows for all-electron calculations. CP2K can do simulations of molecular dynamics, metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization, and transition state optimization using NEB or dimer method.
Spartan is a molecular modelling and computational chemistry application from Wavefunction. [2] It contains code for molecular mechanics, semi-empirical methods, ab initio models, [3] density functional models, [4] post-Hartree–Fock models, [5] and thermochemical recipes including G3(MP2) [6] and T1. [7]
In theoretical physics, Pauli–Villars regularization (P–V) is a procedure that isolates divergent terms from finite parts in loop calculations in field theory in order to renormalize the theory. Wolfgang Pauli and Felix Villars published the method in 1949, based on earlier work by Richard Feynman, Ernst Stueckelberg and Dominique Rivier. [1]
Lectures on Theoretical Physics is a six-volume series of physics textbooks translated from Arnold Sommerfeld's classic German texts Vorlesungen über Theoretische Physik. The series includes the volumes Mechanics , Mechanics of Deformable Bodies , Electrodynamics , Optics , Thermodynamics and Statistical Mechanics , and Partial Differential ...
Theoretical physics is a branch of physics that employs mathematical models and abstractions of physical objects and systems to rationalize, explain, and predict natural phenomena. This is in contrast to experimental physics , which uses experimental tools to probe these phenomena.
The method is applied mostly in chemical physics, materials science, and biophysics. Because molecular systems typically consist of a vast number of particles, it is impossible to determine the properties of such complex systems analytically; MD simulation circumvents this problem by using numerical methods.
In theoretical physics, twistor theory was proposed by Roger Penrose in 1967 [1] as a possible path [2] to quantum gravity and has evolved into a widely studied branch of theoretical and mathematical physics. Penrose's idea was that twistor space should be the basic arena for physics from which space-time itself should emerge.
Each theory of quantum gravity uses the term "quantum geometry" in a slightly different fashion. String theory, a leading candidate for a quantum theory of gravity, uses it to describe exotic phenomena such as T-duality and other geometric dualities, mirror symmetry, topology-changing transitions [clarification needed], minimal possible distance scale, and other effects that challenge intuition.