Questions tagged [quantum-mechanics]

Numerical methods and problems involving the solution of the Schrodinger equation and related subatomic models.

Filter by
Sorted by
Tagged with
34
votes
6answers
3k views

Are there simple ways to numerically solve the time-dependent Schrödinger equation?

I would like to run some simple simulations of scattering of wavepackets off of simple potentials in one dimension. Are there simple ways to numerically solve the one-dimensional TDSE for a single ...
29
votes
7answers
2k views

Where do the laws of quantum mechanics break down in simulations?

As someone who holds a BA in physics I was somewhat scandalized when I began working with molecular simulations. It was a bit of a shock to discover that even the most detailed and computationally ...
12
votes
3answers
3k views

Choice of step size using ODEs in matlab

Hey there and thanks for giving time to look at my question. This is a updated version of my question which I posted earlier in physics.stackexchange.com I'm currently studying a 2D exciton spinor ...
12
votes
1answer
698 views

Numerical Methods for the Schrodinger Equation

We are comparing the performance of various numerical methods that can be used to solve the Schrodinger's Equation for the Hydrogen Atom interacting with a strong laser pulse (too strong to use ...
11
votes
3answers
291 views

What is the current state of the art in solving higher dimensional parabolic PDEs (multi-electron Schrödinger equation)

What is the current state of the art for solving higher dimensional (3-10) parabolic PDEs in the complex domain with simple poles (of the form $ \frac{1}{|\vec{r}_1 - \vec{r}_2|}$) and absorbing ...
10
votes
2answers
402 views

Confusion about Quantum Monte Carlo

My question is about extracting observables from QMC methods, as described in this reference. I understand the formal derivation of various QMC methods like Path Integral Monte Carlo. However, at the ...
9
votes
1answer
978 views

Why is it difficult to numerically solve multi-electron time-dependent Schrödinger's equation

It seems that people usually use the Single Active Electron (SAE) approximation to deal with a multi-electron system, transforming the problem into a single electron problem. For example, in ...
9
votes
1answer
1k views

How to find Lyapunov exponent for coupled system

Answer gives a software for calculating conditional Lyapunov exponent (CLE) for coupled oscillators in chaos synchronization. However, it is hard to follow and there is no graphical output of the ...
7
votes
1answer
196 views

Forcing an ODE solver to preserve the norm

I have an ODE of the form $$ \frac{dy}{dt} = -i H y \enspace .$$ where $y$ is a complex vector and $H$ is a time dependent Hermitian matrix. The norm of the solution $y(t)$ at any point in time ...
7
votes
1answer
177 views

Non-hermitian discretizations in quantum mechanics

Consider the Schroedinger equation $$\left(-\frac12\frac{\partial^2}{\partial x^2} + V(x) \right) \psi(x) = E \psi(x)$$ The usual way to solve it is to introduce a discretization of $\psi(x)$. This ...
7
votes
2answers
519 views

How to numerically solve a laser driving semi-classical two-level system using Floquet formalism?

Consider the semi-classical laser driving two-level atom, where the laser is treated classically and the atom is treated quantum mechanically. The effect of laser on the atom is a dipole coupling: $$ ...
6
votes
1answer
2k views

Computational methods for finding the energy eigenvalues of the time-independent Schrodinger equation with arbitrary potential

I have seen in some papers that the energy levels in some arbitrary potential are specified. How can one find the energy levels in such arbitrary potentials. For example, $V(x)=\sin^2(x/2)$ with $x\in[...
6
votes
2answers
742 views

Numerical Solution to Schrödinger Equation--Multiple Wells

I am trying to solve for the allowed wavefunctions and energies for a 1D quartic potential well. To do this I am using the patching method (https://engineering.dartmouth.edu/microeng/otherweb/...
5
votes
2answers
279 views

Transparent boundary conditions for finite element simulation of TDSE

I have implemented a version of Visscher's method for numerically solving the TDSE (A fast explicit algorithm for the time-dependent Schrödinger equation) (also described in Are there simple ways to ...
5
votes
2answers
112 views

Are there any QM macromolecule simulation methods that can use an electron density map as input?

I am not an xray crystallographer, but from what I've heard there's often a good deal of guess work and intuition involved in the process of fitting a ball-and-stick molecular model to a crystal-...
4
votes
3answers
351 views

Propagating Schrodinger equation

My task is to simulate quantum evolution. To do that I need to perform this operation $$w = e^{-itH}v$$ where $H$ is a sparse matrix and $v$ is the initial column vector. I am wondering if there is ...
4
votes
1answer
89 views

Matrix exponential of hermitian matrix with eigenvectors from generalized eigenvalue problem

I want to calculate the following expression $$ \exp(-i\Delta t\mathbf{H}) $$ where $\mathbf{H}\in\mathbb{C}^{n\times n}$ is a hermitian matrix. Since I have a highly optimized eigensolver in the code ...
4
votes
3answers
2k views

Energy level diagram - software

Which easy-to-handle software would you recommend me for creating energy level diagrams? What do you use and what is your experience? I'm recently working on my bachelor thesis and I would like to add ...
4
votes
1answer
2k views

Partial trace algorithm (original)

In general, is there a partial trace algorithm (ideally for systems of any size) that can be coded using basic matrix operations found in software like Mathematica or Maple? All of the methods I'm ...
3
votes
2answers
2k views

Calculating partial trace of array in NumPy

A simulation I'm doing requires me to calculate the partial trace of a large density matrix. I am trying to calculate it using tools from numpy, but my code seems to be having some problems. For ...
3
votes
2answers
290 views

Nanoseconds vs. picoseconds in numerical quantum problems with Matlab ODEs

Hello there and thanks for taking a look at this problem. This problem is related to my previous question and I will therefore use a similar introduction from, Choice of step size using ODEs in ...
3
votes
1answer
105 views

Normalizing a density matrix at each iteration

I need to numerically evolve a density matrix using this formula(Actually I have more terms but right nows I am starting with this and facing problems): $$\dot\rho(t) = -i[H(t), \rho(t)]$$ $H(t)$ is ...
3
votes
1answer
204 views

MATLAB: Faber approximation of the matrix exponential to solve Liouville-von-Neumann equation

EDIT: I moved the full code to my github page so the post can be read more easily. I am writing a script to take the Faber approximation approach outlined in Hassan Fahs paper (free access) and apply ...
3
votes
1answer
412 views

ground state from the Schroedinger equation with a central potential what happens to the origin

I have code that attempts to implement a solution to the Schrödinger equation where there is a central potential (more or less im thinking of hydrogen), in 1-D using the numerov method to construct ...
3
votes
1answer
501 views

Numerical propagation of a density matrix using Liouville von Neumann equation

I want to look at time evolution of the density matrices of some, very simple, spin systems, but I am having trouble with my approach. I want to use a simple for-...
3
votes
2answers
194 views

What FCIQMC codes are out there?

Full configuration interaction quantum Monte Carlo seems like it is poised to overtake DFT in some applications pretty soon. I am curious if there is any freely available implementation of the method,...
3
votes
2answers
128 views

Solve numerically inwards and outwards the radial equation?

We have the Schrodinger eqn \begin{equation}(−\Delta+V(r))R(r)=E R(r)\end{equation} where we can take $V(r)=-k/r$ for the beginning and we impose on the reduced radial function $u(r)=r R(r)$ the ...
3
votes
2answers
123 views

What is the difference in accuracy between fully QM atomic simulations vs QM + classical?

If I want to do a very accurate simulation of a molecular system (e.g. 2 hydrogen atoms), then I'll want to use something like diffusion Monte Carlo to determine the energies of these atoms in ...
3
votes
1answer
150 views

What is a good introduction to mixed quantum-classical modelling

Currently, I have some experience with classical molecular dynamics simulations, and I've had undergraduate course in quantum mechanics (the course was "analytical" one, no approaches to computer ...
3
votes
0answers
146 views

Avoiding divergent solutions with `odeint`? shooting method

I am trying to solve an equation in Python. Basically what I want to do is to solve the equation: $$ \frac{1}{x^2}\frac{d}{dx}\left(Gam \frac{dL}{dx}\right)+L\left(\frac{a^2x^2}{Gam}-m^2\right)=0 $$ ...
3
votes
0answers
333 views

C60 orbital calculation

I am currently trying to reproduce the results published by Hands et al.1 using MATLAB. They calculated the bases of the C60 wave functions of HOMO, LUMO and LUMO+1. I did the following: I ...
3
votes
1answer
84 views

Extract the correlation matrix from Monte Carlo data

I am writing my undergrad thesis on the harmonic oscillator on a lattice. So far I have implemented the Metropolis Monte Carlo algorithm to generate trajectories $x_j$ for $0 \leq j < N$, where $N$ ...
3
votes
0answers
604 views

Hamiltonian Matrix Size in Schrodinger Equation

I'm attempting to solve the particle-in-a-box problem using Scipy (with the help of http://www.physics.buffalo.edu/phy410-505/2011/topic4/app2/index.html). At first, I used a 16x16 matrix to model the ...
2
votes
2answers
523 views

Zero Eigenvalues in Lanczos Algorithm

I need to find the smallest few eigenvalues of a Hamiltonian (exact diagonalization) I use Python, and SciPy's built-in sparse eigenvalue solver. I notice, however, that for my small system (only a ...
2
votes
1answer
69 views

Discrepancies between numerical and analytical solution for particle in a finite potential well?

Analytical Inside the box, the wavefunction is: \begin{equation} \frac{\hbar^2}{2m} \frac{d^2 \psi(x)}{dx^2} = E \psi(x) \iff \frac{d^2 \psi(x)}{dx^2} = k^2 \psi(x) \end{equation} where $k = \...
2
votes
1answer
82 views

Magnetization Vector from XY Model for an AntiFerromagnetic System

I am working on an XY model and I'm trying to calculate the magnetization and direction for an anti-ferromagnetic (AF) system. So I have a collection of spins in the $XY$ plane represented as vectors ...
2
votes
2answers
560 views

Schrödinger equation with time dependent Hamiltonian

I need to solve the Schrödinger equation with a time dependent Hamiltonian $$i\hbar \frac{\partial}{\partial t} \Psi = \left[-\frac{\hbar^2}{2m}\nabla^2 +\frac{1}{2} k(t)(x^2+y^2) + V(r)\right]\Psi $...
2
votes
1answer
62 views

Two variables integration matlab

I'm trying to solve physical problem in quantum mechanics of helium atoms, the solution require numerical integration over 2 variables. However when i'm trying to run the next code ...
2
votes
1answer
74 views

Jump-Diffusion process: practical solver beyond Euler method?

A jump-diffusion process is a stochastic process where both continuous noise (in my case complex Wiener noise $dZ,dZ^*$ such that $dZ^2=dZ^{*2}=0,|dZ|^2=dt$) and discrete Jumps (in my case Poissonian $...
2
votes
1answer
634 views

Why do QM programs use redundant internal coordinates for geometry optimization?

Brief explanation of QM geometry optimization Quantum mechanics packages are often tasked with optimizing a chemical structure. The problem is essentially this: Given a set of points in 3D space and ...
2
votes
1answer
922 views

Split operator FFT quantum dynamics for a harmonic oscillator

I would like to do a numerical quantum dynamics of a displaced gaussian in harmonic oscillator using split-operator method (see bottom of these notes by Hal Evans for the algorithm). I have a problem ...
2
votes
1answer
2k views

Simple open-source Quantum chemistry or DFT code in C/C++

I know lot of density functional packages in fortran, including one which we are developing in our group (Fireball-DFT) but I don't like fortran very much and I would like something which is easier ...
2
votes
1answer
239 views

Monte Carlo normalization of a wave function

I would like to normalize a quantum mechanical multi-particle wave function numerically, and since the result is a multidimensional integral I thought Monte Carlo methods might be appropriate. So, I'm ...
2
votes
1answer
3k views

Implementation of the Numerov Method for the 1D square well

I want to solve the Schrodinger via the Numerov Method but I had some troubles. I'm programing in C++, so here is my code: ...
2
votes
1answer
315 views

A programming model for Quantum Mechanics angular momenta in Mathematica

I'm writing prototypes for solving the Liouville Equations with Mathematica and C++. Perhaps the question about this may not be suited for this forum in a strict way, but it suits the people here ...
2
votes
1answer
124 views

Trying to generate a wave function basis set

For a little project I'm working on, I am trying to generate a wavefunction basis set I can use in Quantum Monte Carlo (DMC to be specific). Preferably, it would be a linear combination of Slater ...
2
votes
1answer
62 views

Incorporating a potential barrier in a wave-packet simulation (Fourier Transform method)

I'm trying to simulate the scattering of a wave-packet at a potential barrier in Python. I'm using a Fourier Transform method (not sure if its the same as the Split-Step method), where I apply Fourier ...
2
votes
0answers
152 views

Numerical solution to Time-dependent Schrodinger equation with time dependent hamiltonian

Currently I am facing the problem to solve numerically the following equation for a double well harmonic potential: $iℏ\frac{\partial}{\partial t}ψ(x,t)=−\frac{ℏ}{2m}\frac{\partial ^2}{∂x^2}ψ(x,t)+V(...
2
votes
0answers
293 views

Numerical solution of Dirac equation (eigenvalue problem)

Suppose we have equation of the form: $$H \Psi = E \Psi $$ where $H$ is Dirac Hamiltonian (also my question can be answered by people who are not familiar with Dirac Hamiltonian but familiar with ...
2
votes
0answers
121 views

Solving Schrodinger's Equation Numerically in a Bunimovich Stadium

I need to solve, as mentioned, Schrodinger's equation in a Bunimovich stadium-shaped infinite potential well with Dirichlet BC Numerically (this isn't possible analytically). In order to do so, I need ...