vacf is a home written code to evaluate the velocity-velocity autocorrelation function and then to compute the phonon density of states for an atomistic system based on the velocities of atoms.

Mar 9, 2015 · The PDOS is a projected density of states. In the context of VASP this means site-projected DOS, where the information about the different contributions of the different orbitals is computed.

Apr 30, 2021 · PDOS (Projected Density o States) Gives the projection of particular orbital of particular atom on the density of states. So, if you sum over all the projections, you will have the total density of state, or simple, the DOS.

基于 分子动力学模拟， 声子态密度 （Phonon density of states, PDOS)，又称振动态密度（vibrational density of states， VDOS），可以通过对 速度自关联函数 （velocity autocorrelation function，VACF）进行傅里叶变换得到 [1]: PDOS (\omega) = \int \frac {<\sum_ {i}v_ {i} (t_ {0})\cdot v_ {i} (t_ {0}+t)>} {<\sum_ {i}v_ {i} (t_ {0})\cdot v_ {i} (t_ {0)}>} e^ {-2 \pi i \omega t}dt ,

There are two ways of computing the phonon density of states (PDOS) from an MD trajectory. v is the 3d array of atomic velocities with shape (nstep,natoms,3), i.e. Trajectory.velocity, see velocity_traj(). method='vacf': fft of the velocity autocorrelation function (vacf): v-> vacf-> fft(vacf) = PDOS, see vacf_pdos()

Step by step process of accurate (both total and projected) DOS and band structure calculations using VASP and some ways of plotting the band structure and DOS of our system is explained in a...

Electronic optimization is essentially the optimization of the coefficients of each plane wave term. So, I wonder how does the VASP get the PDOS of a specific orbital of a type of system atom?

Using benzenediamine and benzenedithiol molecular junctions as benchmarks, we investigate the widespread analysis of the quantum transport conductance in terms of the projected density of states (PDOS) onto molecular orbitals (MOs).

We have kept the original .PDOS file since it can be processed by the fmpdos program by Andrei Postnikov, which does not really parse the XML, and depends on the special format. The program pdosxml uses an XML parser to process either file, and is therefore more robust.

Jun 16, 2010 · The photonic density of states (PDOS), like its electronic counterpart, is one of the key physical quantities governing a variety of phenomena and hence PDOS manipulation is the route to new photonic devices.