Search Results for "hamiltonian"
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Showing 23 open source projects for "hamiltonian"
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qaqarot
Quantum Computer Library for Everyone
The Blueqat project has been renamed the Qaqarot Project because of the branding strategy of blueqat inc. -
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DynamicHMC
Implementation of robust dynamic Hamiltonian Monte Carlo methods
Implementation of robust dynamic Hamiltonian Monte Carlo methods in Julia. In contrast to frameworks that utilize a directed acyclic graph to build a posterior for a Bayesian model from small components, this package requires that you code a log-density function of the posterior in Julia. Derivatives can be provided manually, or using automatic differentiation. Consequently, this package requires that the user is comfortable with the basics of the theory of Bayesian inference, to the extent of coding a (log) posterior density in Julia. ... -
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DeepH-pack
Deep neural networks for density functional theory Hamiltonian
DeepH-pack is the official implementation of the DeepH (Deep Hamiltonian) method described in the paper Deep-learning density functional theory Hamiltonian for efficient ab initio electronic-structure calculation and in the Research Briefing. DeepH-pack supports DFT results made by ABACUS, OpenMX, FHI-aims or SIESTA and will support HONPAS. -
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WaveTrain (Python)
Quantum dynamics of chain-like systems using tensor train formats
WaveTrain is an open-source software for numerical simulations of chain-like quantum systems with nearest-neighbor (NN) interactions only (with or without periodic boundary conditions). This Python package is centered around tensor train (TT, or matrix product) representations of quantum-mechanical Hamiltonian operators and (stationary or time-evolving) state vectors. WaveTrain builds on the Python tensor train toolbox scikit_tt, which provides efficient construction methods, storage schemes, as well as solvers for eigenvalue problems and linear differential equations in the TT format. WaveTrain comprises solvers for time-independent and time-dependent Schrödinger equations employing TT decompositions to construct low-rank representations. ... -
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rethinking
Statistical Rethinking course and book package
This R package accompanies Richard McElreath’s Statistical Rethinking (2nd edition), offering utilities to fit and compare Bayesian models using both MAP estimation (quap) and Hamiltonian Monte Carlo via RStan (ulam). It supports specifying models via explicit distributional assumptions, providing flexibility for advanced statistical workflows. -
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QuCAT
Quantum Circuit Analyzer Tool
...This open source python library provides standard analysis tools for superconducting electronic circuits, built around Josephson junctions. QuCAT features an intuitive graphical or programmatical interface to create circuits, the ability to compute their Hamiltonian, and a set of complimentary functionalities such as calculating dissipation rates or visualizing current flows in the circuit. QuCAT currently supports quantization in the basis of normal modes. -
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Java generic API for search algorithms on graphs implicitly given by tree node expansion operator
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TBStudio
A quantum technical software to find Tight-Binding model of structures
...Starting from the simplified linear combination of atomic orbitals method in combination with first-principles calculations (such as OpenMX or Vasp packages), one can construct a TB model in the two-centre approximation. Using Slater and Koster approach we calculate the TB Hamiltonian of the system and use a nonlinear fitting algorithm to find the best entries for both Hamiltonian and overlap matrices. One can obtain expressions for the Hamiltonian and overlap matrix elements between different orbitals for the different atoms and present the SK coefficients in an orthogonal or nonorthogonal basis set. Furthermore, by using TBStudio you can generate your own code in your preferred programming language ie. ... -
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OLIFE
A tight binding based transmission calculation code
A new and human-friendly transport calculation code has been developed. It requires a simple tight binding Hamiltonian as the only input file and uses a convenient graphical user interface to control calculations. The effect of magnetic field on the molecular junction has also been included. Furthermore the transmission coefficient can be calculated between any two points on the scatterer which ensures high flexibility to check the system. Therefore Olife can highly be recommended as an essential tool for pretesting, studying, and teaching electron transport in molecular devices that saves a lot of time and efforts. -
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Inelastica
Transport code and tools based on SIESTA and TranSIESTA (DFT-NEGF)
...Pre- and post-processing tools for SIESTA (DFT, quantum chemistry) and TranSIESTA (quantum transport): (1) Calculate phonon frequencies, e-ph couplings, and inelastic contributions to the conductance (IETS). (2) Access Hamiltonian etc from Python. Some code documentation and installation instructions are available at this mediawiki page: http://dipc.ehu.es/frederiksen/inelastica/index.php. -
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Iphigenie
A fast and versatile molecular dynamics program
The molecular mechanics (MM) program Iphigenie provides a broad range of molecular dynamics (MD) methods and technologies, including polarizable force fields (PMM), the HADES reaction field, and QM/(P)MM hybrid simulations. -
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PyVCI
Vibrational configuration interaction code for simulating IR spectra
...It includes harmonic normal coordinate analysis and vibrational configuration interaction (VCI) algorithms, implemented primarily in Python for accessibility but with time-consuming routines written in C. Coriolis coupling terms may be optionally included in the vibrational Hamiltonian. Quartic force fields are obtained from the PyPES library of high quality analytical potential energy surfaces (http://sourceforge.net/projects/pypes-lib) or by numerical differentiation of analytic second derivatives generated using the GAMESS quantum chemical program package (http://www.msg.ameslab.gov/gamess/). -
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Python library to perform electronic structure calculations with tight binding models in different types of lattices and different dimensionalities. It allows to include different terms in the Hamiltonian as sublattice, exchange field or magnetic field. Provides functions to calculate different Green functions, band structure, density of states, transport using Landauer formula, topological invariants, etc.
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RStan
RStan, the R interface to Stan
...It lets users specify models in the Stan modeling language (for Bayesian inference), compile them, and perform inference from R. Key inference approaches include full Bayesian inference via Hamiltonian Monte Carlo (specifically the No-U-Turn Sampler, NUTS), approximate Bayesian inference via variational methods, and optimization (penalized likelihood). RStan integrates with Stan’s automatic differentiation library, provides diagnostics, model comparison, posterior predictive checks, etc. It is used in research, applied statistics, and modelling workflows where flexibility and rigor in Bayesian methods are required. -
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AMBER10_Brownian_Dynamics
Designed for coarse-grained protein association simulations
Based on source code of SANDER from AMBER10, Cheung group (https://mynsm.uh.edu/wiki/projects/cheunggroup/) from University of Houston has been continuously making efforts for molecular simulations of coarse-grained protein models. The code is now released for promoting research in protein-protein association simulations. The code includes additional Hamiltonian terms for the coarse-grained model (as described in http://www.pnas.org/content/110/51/20545.abstract) and uses the algorithm developed by Northup-Allison-Mccammon. The code is parallelized with MPI and allows association in a large timescale of ms. Users need to have a complete set of amber10 code for application of this modification. -
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Time-Evolving Block Decimation
TEBD simulates the dynamics of entangled quantum many-body systems.
Time-Evolving Block Decimation (TEBD) is a new method for efficiently simulating the dynamics of entangled quantum many-body systems. It is especially suited to one-dimensional systems governed by a Hamiltonian made of local interactions. Open Source TEBD is a package, written in Fortran 95, which allows one to simulate the entangled quantum dynamics of a one-dimensional system governed by a Hamiltonian made of local interactions using TEBD. Expectation values and correlation functions, as well as entanglement measures and entropies, can be calculated. ... -
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GAuditor - The Graph Auditor Tool
A graph theory software for academic purposes
...It helps solving problems like discovering the shortest paths from a single source vertex using Algorithyms like Dijkstra, Bellman-Ford and Floyd-Warshall, cycle detection, Eulerian circuit, Hamiltonian cycle, conectivity inspection, Breadth First Search, Depth First Search, etc. -
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FGH is program that solves vibrational Schroedinger equation using the Fourier grid hamiltonian method. The program requires potential energy surface and G-matrix defined at the uniform grid of points.
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Sympercon is a software package for computational bifurcation analysis of Hamiltonian relative periodic orbits.
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National University Community Research Institute's NU KEEPERRHHATT Algorithmic Framework is a series of meta-algorithms based upon the Longest Hamiltonian Path Problem for finding high level explanations to social, economic and political behaviour.
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Tools/libraries: analytical and numerical mathematical methods in ODE, PDE, Vector Calculus, Linear Algebra, Probability and Statistics, Numerical Methods, FEM, DSP. The current file release libham1.0 is for Geometric Integration of Hamiltonian Systems w
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qsims simulates quantum dynamics with an (almost) arbitrary time-dependent Hamiltonian. qsims uses a Chebychev polynomial expansion of the Schrodinger propagator, and the pseudospectral method developed by R. Kosloff.
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dinrhiw2
Dinrhiw2 - machine learning library and tools (neural networks) in C++
Machine learning C++ library. Linear algebra (PCA), splines hermite curve interpolation, neural networks (feedforward, recurrent, RBM, bayesian), Hidden markov model (HMM), Hamiltonian Monte Carlo sampling for neural networks etc. Uses BLAS (OpenBLAS, Intel MKL) to speed up linear algebra. Software is developed by Tomas Ukkonen.
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