Dft Definition and 112 Threads

Hi! I am an independent researcher interested in Li-ion battery electrodes, particularly in their first-principles calculations. I understand the basic theory of DFT and crystals, but I am extremely new to the field. I am following the methods outlined in this paper: 10.1103/PhysRevB.82.125416...

Hello dear. I'm a graduate student specializing in Electronic Engineering. This is my first question on this forum and I hope to get some advices in here. I currently faced some challenges about DFT calculation. My study is to analyze the low dimensional properties of metals. And I try to...

Good morning, I have an exercise with two points that gives a Matlab mat file in which are contained the samples of two measured signals and the variable fs indicating the sampling frequency A)Signal 1 consists of two sinusoidal signals of which you are asked to calculate: -the duration ⇒ I...

Dear Friends! Please recommend a program for performing DFT calculations on Windows. It should also be capable of calculating Raman spectra. It would be highly desirable if the program will be free. Sincerely, Aleksandr

I have a question about how DFT (density functional theory) handles degenerate states. The Hamiltonian in DFT is a functional of the electron density defined via ##n(\mathbf{r})=\sum^N_{k=1}|\psi_k(\mathbf{r})|^2##. However, say I have a pair of degenerate states. Then any linear combination of...

Hello all, I have here an excerpt from Wikipedia about the discrete Fourier transform: My question(s) are about the red underlined part. 1.) If ##n## divides ##p-1##, why does this imply that ##n## is invertible? 2.) Why does Wikipedia take the effort to write out the ##n## as ##n =...

Experts in physics, physical chemistry and organic chemistry are invited to the thread. I work in the field of quantum chemistry, and have plans of implementing molecular mechanics calculations in my program Chemcraft. Some people say that molecular mechanics can work rather well in some cases...

I'm reading through Hohenberg's seminal paper titled: "Inhomogeneous Electron Gas" that help lay the foundation for what we know of as Density Functional Theory (DFT) by proving the existence of a universal functional that exactly matches the ground-state energy of a system with a given...

Homework Statement:: difference between DFT and TDDFT in Gaussian 09 software? Relevant Equations:: hello , I hope this message finds you well Please I want to know what is the difference between DFT and time‐dependent density functional theory TD-DFT and why we use it in the measurement of...

In density functional theory (DFT), electron density is a central quantity. Because of this, we want to calculate electron - nuclei potential energy as functional on electron density. If we know how potential energy varies across space, we can calculate this functional with plugging particular...

I want to know the frequency domain spectrum of an exponential which is modulated with a sine function that is changing with time. The time-domain form is, s(t) = e^{j \frac{4\pi}{\lambda} \mu \frac{\sin(\Omega t)}{\Omega}} Here, \mu , \Omega and \lambda are constants. A quick...

Hi, I was recently reading about the discrete Fourier transform and its application to a basic sinusoidal signal. If we know that it has an integer number of cycles in ## N ## samples (and thus no leakage), why would there be two peaks in the spectrum: one at ## m ## and another at ## N - m##...

I am doing experimental research on metal oxide semiconductors and graphene oxide, I also want to do some theoretical analysis. I am new in theoretical, so I need guidance how to proceed with the simple calculations, like DFT. Is there any authentic book with examples? and also is there any...

Hello, This is a more general question than anything, but I am curious how to compute the DFT of a cosine wave. Somebody tried to explain this to me as follows: start by trying to find an x(k) who's IDFT equals cos(2*pi*n/N). x(k) = (N/2) * (dirac-delat(k+1) _ dirac-delta(k-1)) only has values...

Hello everybody, I am a master student in Theoretical Chemistry and I am working in the DFT realm. Both TDDFT and DFT applied to extended systems (eg. using QUANTUM ESPRESSO). Of course I work with these softwares from a end-user point of view, not as a developer. But anyway, even if some of...

Greetings! I am getting started with Python's Fast Fourier Transform, and I noticed a missunderstanding on my part. I always thought that the k's in the expression of the DFT resemble actual wavenumbers ## \frac{2\pi}{\lambda}## that form the waves the signal is composed of. But the actual...

Hello everyone Currently, I am trying to optimize CuO unit cell and CuO(1 1 1) through using gaussian interface and DFT calculation method. can somebody guide me the appropriate parameters in order to do that because so far all the basis sets and functional have failed to work so if you could...

Hello! Do you think artificial intelligence and DFT codes can be merged? Is it time for the intelligent DFT?

Hi guys! I am starting to study Hubbard model with application in DFT and I have some doubts how to solve the Hubbard Hamiltonian. I have the DFT modeled to Hubbard, where the homogeneous Hamiltonian is $$ H = -t\sum_{\langle i,j \rangle}\sigma (\hat{c}_{i\sigma}^{\dagger}\hat{c}_{j\sigma} +...

I'm trying to solve this problem with Mathematica. Im not a Mathematica expert, but my program works perfect when vhartree={0,0,..,0}. This is the program I wrote: Clear[u, poisson, vhartree] h = 10^(-2);(*step integration*) rmax = 20; rmin = 10^(-30); Z = 2; (*atomic number*) points =...

Hello! In this paper https://pdfs.semanticscholar.org/e8a2/02f25555cd8c4f947bbbdff5a61a0ea0efd2.pdf the authors use VASP to determine MgSiO3 viscosity using the Green-Kubo relation ## \eta = \frac{V}{3k_{\rm{B}}T}\int_{0} \left<\sum_\limits{i<j}\sigma_{ij}(t+t_{0}).\sigma_{ij}(t_{0})\right>dt##...

hello dear physicists I will work in my thesis on 1D materials using DFT as a numerical method to find the properietes of these 1D materials I would be very happy if someone can help me with references (books, links, articles, vedios ...) that could help me to advance in my work Thank you

Homework Statement I'm kind of confused between DFT and DTFT. Here is my understanding: Okay, so let's say we have time domain, continuous, analogue signal from a sensor - ##x(t) ## 1. We sample this signal, giving us something like the following with an impulse train Now this is a...

Homework Statement [/B] I am trying to match each of the following 28-point discrete-time signals with its DFT: Set #1: Set #2: Homework EquationsThe Attempt at a Solution Set #1 We have already established (here) that: ##Signal 1 \leftrightarrow DFT3## ##Signal 4 \leftrightarrow...

Homework Statement Match each discrete-time signal with its DFT: Homework EquationsThe Attempt at a Solution I am mainly confused about Signal 7 and Signal 8. Signal 1 is the discrete equivalent to a constant function, therefore its DFT is an impulse (Dirac ##\delta##), so it corresponds...

How useful is experience with software like VASP as an undergraduate when applying to graduate programs in solid state physics?I'm not asking if they expect you to know how to use it,but can it come across as something important in the application?

I hope you guys can help me understand these concepts better, did'nt find so much on google. This is from an old exam, I am preparing for my exam and I feel that I need to have an simple understatement of these. Thanks a lot! 1. Homework Statement Explain the following concepts and...

Hello fellow physicist, I'm new on this subject, I hope that you can help me clear some stuff out. If I have 2 basis sets; A containing 100 basis functions and B containing 50 basis functions, for which one of them will a DFT calculation be faster? Also, is a DFT calculation using basis sets...

I'm interested in calculating density of states (DOS) and band structures for metals in which the electrons have a finite temperature (up to ~ 3 eV). I've read several papers indicating that the DOS shifts with electron temperature, and that DFT can be used to calculate finite-temperature...

Hi all. Does anyone here have any experience modelling graphitic materials using DFT based software (eg VASP)? I am looking to utilise some simulation results in conjunction with applied research on these materials. The focus is really the applied stuff, and I have very little background in...

Homework Statement This is a combination of two questions, one being the continuation of the other 3) Calculate the DFT of the sequence of measurements \begin{equation*} \{ g \}_{k=0}^{5} = \{ 1,0,4,-1,0,0 \} \end{equation*} 4a) Draw the DFT calculated in question 3 on the complex plane. 4b)...

Homework Statement The 2-point DFT of x[n] is given by the expression X[k] = 2δ[k], for k = 0, 1. Homework Equations What is x[n]? The Attempt at a Solution i know the answer but i don't know how they calculate it because a delta pulse is only one at k=zero. x\left[n\right]=\frac{1}{N}\sum...

1) How many stages are in N numbers for a FFT? I know N=8 has 3 stages and N=4 has 2 stages ? 2) The DFT formula converts a signal from the time domain into the frequency domain. Is this done by comparing x[n] against signals known as sinusoidal basis functions? are e-j2 pi kn/N sinusoidal...

Hi guys, I'm trying to use the CASTEP software for dft calculations. I have plenty of documentation on how to use it once it's all up and running, however I don't know how to get to that point :/ I'm not the best with linux but I've manually installed programs before through tarballs but here...

Homework Statement The (computing) task at hand is to take a function f(x) defined at 2N discrete points, and use the Discrete Fourier Transform (DFT) to produce F(u), a plot of the amplitudes of the frequencies required to produce f(x). I have an array for each function holding the value of...

I'm starting out on DFT right now. I'm an experimental Physics student, so I'm not very familiar with theories. Can you recommend any good textbooks or resources that I can utilize for my study?? Thanks in advance.

Hi, I am trying to understand the functional form of B3LYP from the Gaussian output file. I have tried to relate the details in the output file with the functional form of B3LYP. But I am not sure what certain terms correspond to. I have mentioned below the details. Can you pleaese help me. In...

Both the Kohn-Sham theorem and the Gell-Mann & Low theorem provide a way to map an interacting condensed matter system on a non-interacting system, each in their own language. The Kohn-Sham approach does so for density functional theory, calculating the properties of a system from the...

Hello, I performed an optimization and frequency calculation at the ub3lyp 6-311g level of theory. The compound has the formula C39H41PS2. Using Molden, I am having a hard time identifying the frequency corresponding to the stretching of a phosphorus carbon double bond present in the molecule. I...

Hello, I have been I am trying to optimize a molecule (crowded) with the chemical formula C60H52O18P4S4W2. The problem arises after 2 days, which means that the initial geometry was not a problem. " GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization...

I have been reading about the physical meaning of exchange-correlation hole and this is what I have found so far: Exchange hole - attributed to the spin of the electrons. Electrons of same spin will not occupy the same orbital because of Pauli Exclusion Principle. This leads to the lowering of...

I'm teaching myself how to do DFT for my master's project, where I want to use it for calculating band structures for different heterostructures. Now to learn DFT I am on one hand reading a book on the basic theory, on the other hand using different freeware packages to try and calculate the...

Can you suggest books or any resource that will help understand DOS graph discussions in journal articles? I am reading DFT results. I try very hard to understand how their discussion is related to DOS graph presented, but I can't no matter how I reread it over and over again. :frown...

Hi, I have an idea which when tested looks like its clearly flawed. I am hoping someone can tell me where my procedure is flawed, or point me to some other theory that has already done something similar. The first two are the laplace transform. The third line is the Fourier Transform. The...

Hi, I want to transform a complex exponential with quadratic phase to discrete form, in other words to a vector form. can anyone help me with that? Thanks

Okay I have a question involving calculating the FFT of a signal from a sensor. I have simulated many different scenarios in MATLAB of various noise characteristics involving the signal. I want to take the FFT of a noisy signal. As long as my expected input signal has a higher amplitude than...

How to get specific frequency and time values for .wav file and export the values as .csv? Problem: I need to analyze this music .wav file, particularly for its frequency, amplitude, and pitch over specific intervals of time. Is there any easy to use software and steps I can take that can...

Dear all, periodic DFT codes (e.g. VASP) effectively simulate an infinite crystal due to the periodic boundary conditions. However, the energy value that one obtaines at the end of a simulation if finite. Frankly, I'm quite confused right now. Is the energy to be understood 'per unit cell'...

Hello ! How does the inclusion of a fraction of the HF "exact exchange energies" in an hybrid functional (B3LYP for example) can degrade the quality of the results ? I mean that the results are worst than expected because of the HF exchange, but if we call it "exact" how is it possible ? Thank...

There are many DFT(density functional theory) related softwares,for example,VASP,ab initio,DFTB,ELK,WIEN2K,and so on. Which one do you use? What are the advantages and disadvantages of these first principle softwares in your opinion?