scholarly journals Dirac Redux - Dirac’s Equation in Physical Spacetime without Internal Degrees of Freedom

2021 ◽  
Author(s):  
S. Andoni
Keyword(s):  
Degrees Of Freedom ◽  
Quantum Physics ◽  
Cpt Symmetry ◽  
Present Contribution ◽  
Spacetime Algebra ◽  
Time Space ◽  
Present Formalism ◽  
Physical Spacetime ◽  
Two Sides ◽  
Internal Degrees Of Freedom

Abstract The Dirac equation (DE) is one of the cornerstones of quantum physics. We prove in the present contribution that the notion of internal degrees of freedom of the electron represented by Dirac’s matrices1,2 is superfluous. One can write down a coordinate-free manifestly covariant vector equation by direct quantization of the 4-momentum vector with modulus m: Pψ=mψ (no slash!), the spinor ψ taking care of the different vector grades at the two sides of the equation. Electron spin and all the standard DE properties emerge from this equation. In coordinate representation, the four orthonormal time-space frame vectors Xµ appear instead of Dirac’s Yµ-matrices, the two sets obeying to the same Clifford algebra. The present formalism expands Hestenes’ spacetime algebra (STA) by adding a reflector vector x5 that is defining for the C (particle-antiparticle) symmetry and the CPT symmetry of DE, as well as for left- and right-handed rotors and spinors. In 3D it transforms a parity-odd vector x into a parity-even vector σ=x5x and vice versa. STA augmented by the reflector will be referred to as STAR, which operates on a real vector space of same dimension as the equivalent real dimension of Dirac’s complex 4×4 matrices. There are no matrices in STAR and the complex character springs from the signature and dimension of spacetime-reflection. This appears most clearly by first showing that STAR comprises two isomorphic subspaces, one for generators of polar vectors and boosts and the other for generators of axial vectors and rotors, including Pauli spin vectors. These then help to discuss the symmetries, probability current, transformation properties and nonrelativistic approximation of STAR DE. We prove here that the information from γ-matrices is contained in spacetime-reflection, which makes the matrices redundant. Therefore, it becomes relevant to reexamine those areas of quantum physics that take the γ-matrices and their generalizations as fundamental.

scholarly journals Dirac Redux - Dirac’s Equation in Physical Spacetime without Internal Degrees of Freedom

2021 ◽  
Author(s):  
S. Andoni
Keyword(s):  
Degrees Of Freedom ◽  
Quantum Physics ◽  
Cpt Symmetry ◽  
Present Contribution ◽  
Spacetime Algebra ◽  
Time Space ◽  
Present Formalism ◽  
Physical Spacetime ◽  
Two Sides ◽  
Internal Degrees Of Freedom

Abstract The Dirac equation (DE) is one of the cornerstones of quantum physics. We prove in the present contribution that the notion of internal degrees of freedom of the electron represented by Dirac’s matrices is superfluous. One can write down a coordinate-free manifestly covariant vector equation by direct quantization of the 4-momentum vector with modulus m: Pψ=mψ (no slash!), the spinor ψ taking care of the different vector grades at the two sides of the equation. Electron spin and all the standard DEproperties emerge from this equation. In coordinate representation, the four orthonormal time-space frame vectors Xµ appear instead of Dirac’s Yµ-matrices, the two sets obeying to the same Clifford algebra. The present formalism expands Hestenes’ spacetime algebra (STA) by adding a reflector vector x5 that is defining for the C (particle-antiparticle) symmetry and the CPT symmetry of DE, as well as for left- and right-handed rotors and spinors. In 3D it transforms a parity-odd vector x into a parity-even vector σ=x5x and vice versa. STA augmented by the reflector will be referred to as STAR, which operates on a real vector space of same dimension as the equivalent real dimension of Dirac’s complex 4×4 matrices. There are no matrices in STAR and the complex character springs from the signature and dimension of spacetime-reflection. This appears most clearly by first showing that STAR comprises two isomorphic subspaces, one for generators of polar vectors and boosts and the other for generators of axial vectors and rotors, including Pauli spin vectors. These then help to discuss the symmetries, probability current, transformation properties and nonrelativistic approximation of STAR DE. We prove here that the information from γ-matrices is contained in spacetime-reflection, which makes the matrices redundant. Therefore, it becomes relevant to reexamine those areas of quantum physics that take the γ-matrices and their generalizations as fundamental.

scholarly journals Dirac Redux - Dirac’s Equation in Physical Spacetime without Internal Degrees of Freedom

2021 ◽  
Author(s):  
Sokol Andoni
Keyword(s):  
Degrees Of Freedom ◽  
Quantum Physics ◽  
Present Contribution ◽  
Spacetime Algebra ◽  
Time Space ◽  
Modern Physics ◽  
Present Formalism ◽  
Covariant Equation ◽  
Physical Spacetime ◽  
Internal Degrees Of Freedom

Abstract The Dirac equation (DE) is one of the cornerstones of quantum physics. We prove in the present contribution that the notion of internal degrees of freedom of the electron represented by Dirac’s matrices is superfluous. One can write down a coordinate-free manifestly covariant equation by direct quantization of the energy-momentum 4-vector P with modulus m: P(psi) = m(psi) (no slash!), the spinor (psi) taking care of the different vector grades at the two sides of the equation. Electron spin and all the standard DE properties emerge from this equation. In coordinate representation, the four orthonormal time-space frame vectors x0, x1, x2, x3 formally substitute Dirac’s gamma-matrices, the two sets obeying to the same Clifford algebra. The present formalism expands Hestenes’ spacetime algebra (STA) by adding a reflector vector x5, which in 3D transforms a parity-odd vector x into a parity-even vector x5x and vice versa. STA augmented by the reflector will be referred to as STAR, which operates on a real vector space of same dimension as the equivalent real dimension of Dirac’s complex 4 x 4 matrices. There are no matrices in STAR and the complex character springs from the signature and dimension of spacetime-reflection. This appears most clearly by first showing that STAR comprises two isomorphic subspaces, one for the generators of polar vectors and boosts and the other for the generators of axial vectors and rotors, comprising Pauli spin vectors. These then help to discuss the symmetries, probability current, transformation properties and nonrelativistic approximation of STAR DE. By proving that Dirac’s matrices are redundant, because all the information from them is contained in spacetime-reflection, it becomes relevant to reexamine those areas of modern physics that take Dirac matrices and their generalizations as fundamental.

Reversibly Sampling Conformations and Binding Modes Using Molecular Darting

2020 ◽  
Author(s):  
Samuel C. Gill ◽  
David Mobley
Keyword(s):  
Monte Carlo ◽  
Ligand Binding ◽  
Binding Sites ◽  
Degrees Of Freedom ◽  
Dynamics Simulation ◽  
Hiv Integrase ◽  
Binding Modes ◽  
System A ◽  
Multiple Binding ◽  
Internal Degrees Of Freedom

<div>Sampling multiple binding modes of a ligand in a single molecular dynamics simulation is difficult. A given ligand may have many internal degrees of freedom, along with many different ways it might orient itself a binding site or across several binding sites, all of which might be separated by large energy barriers. We have developed a novel Monte Carlo move called Molecular Darting (MolDarting) to reversibly sample between predefined binding modes of a ligand. Here, we couple this with nonequilibrium candidate Monte Carlo (NCMC) to improve acceptance of moves.</div><div>We apply this technique to a simple dipeptide system, a ligand binding to T4 Lysozyme L99A, and ligand binding to HIV integrase in order to test this new method. We observe significant increases in acceptance compared to uniformly sampling the internal, and rotational/translational degrees of freedom in these systems.</div>

scholarly journals A novel class of translationally invariant spin chains with long-range interactions

2020 ◽  
Vol 2020 (8) ◽  
Author(s):  
B. Basu-Mallick ◽  
F. Finkel ◽  
A. González-López
Keyword(s):  
Long Range ◽  
Degrees Of Freedom ◽  
Spin Chains ◽  
Open Chain ◽  
New Class ◽  
Spin Interactions ◽  
Long Range Interactions ◽  
Spin Reversal ◽  
Twisted Yangian ◽  
Internal Degrees Of Freedom

Abstract We introduce a new class of open, translationally invariant spin chains with long-range interactions depending on both spin permutation and (polarized) spin reversal operators, which includes the Haldane-Shastry chain as a particular degenerate case. The new class is characterized by the fact that the Hamiltonian is invariant under “twisted” translations, combining an ordinary translation with a spin flip at one end of the chain. It includes a remarkable model with elliptic spin-spin interactions, smoothly interpolating between the XXX Heisenberg model with anti-periodic boundary conditions and a new open chain with sites uniformly spaced on a half-circle and interactions inversely proportional to the square of the distance between the spins. We are able to compute in closed form the partition function of the latter chain, thereby obtaining a complete description of its spectrum in terms of a pair of independent su(1|1) and su(m/2) motifs when the number m of internal degrees of freedom is even. This implies that the even m model is invariant under the direct sum of the Yangians Y (gl(1|1)) and Y (gl(0|m/2)). We also analyze several statistical properties of the new chain’s spectrum. In particular, we show that it is highly degenerate, which strongly suggests the existence of an underlying (twisted) Yangian symmetry also for odd m.

scholarly journals Dissipative dynamics of a particle coupled to a field via internal degrees of freedom

2021 ◽  
Vol 103 (5) ◽  
Author(s):  
Kanupriya Sinha ◽  
Adrián Ezequiel Rubio López ◽  
Yiğit Subaşı
Keyword(s):  
Degrees Of Freedom ◽  
Dissipative Dynamics ◽  
Internal Degrees Of Freedom

scholarly journals Optimal Relabeling of Water Molecules and Single-Molecule Entropy Estimation

Biophysica ◽  
2021 ◽  
Vol 1 (3) ◽  
pp. 279-296
Author(s):  
Federico Fogolari ◽  
Gennaro Esposito
Keyword(s):  
Single Molecule ◽  
Degrees Of Freedom ◽  
Water Molecules ◽  
Maximum Information ◽  
Nearest Neighbours ◽  
Biomolecular Simulations ◽  
Solvent Molecules ◽  
Solvation Entropy ◽  
Dynamics Simulations ◽  
Internal Degrees Of Freedom

Estimation of solvent entropy from equilibrium molecular dynamics simulations is a long-standing problem in statistical mechanics. In recent years, methods that estimate entropy using k-th nearest neighbours (kNN) have been applied to internal degrees of freedom in biomolecular simulations, and for the rigorous computation of positional-orientational entropy of one and two molecules. The mutual information expansion (MIE) and the maximum information spanning tree (MIST) methods were proposed and used to deal with a large number of non-independent degrees of freedom, providing estimates or bounds on the global entropy, thus complementing the kNN method. The application of the combination of such methods to solvent molecules appears problematic because of the indistinguishability of molecules and of their symmetric parts. All indistiguishable molecules span the same global conformational volume, making application of MIE and MIST methods difficult. Here, we address the problem of indistinguishability by relabeling water molecules in such a way that each water molecule spans only a local region throughout the simulation. Then, we work out approximations and show how to compute the single-molecule entropy for the system of relabeled molecules. The results suggest that relabeling water molecules is promising for computation of solvation entropy.

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