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Multi-Orbital Iterated Perturbation Theory
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A JNCASR-LA-SiGMA Software Distribution MO-IPT package Version 1.1 (Revision Placeholder) - April 2019 Copyright 2019 Jawaharlal Nehru Centre for Advanced Scientific Research This package contains code and sample data for generating Green's functions and self-energies of multi-orbital strongly correlated electron systems within dynamical mean field theory. The impurity solver is multi-orbital iterated perturbation theory. Detailed installation and operation instructions and other files may be found in the docs subdirectory. The code employs parallelization through message passing interface. For the latest version and other resources visit GitHub. --------------------------------------------------------------------- Description MO-IPT stands for multi-orbital iterated perturbation theory. The present code implements the MO-IPT solver as described in Dasari et al [Dasari, N., Mondal, W., Zhang, P. et al. Eur. Phys. J. B (2016) 89: 202. https://doi.org/10.1140/epjb/e2016-70133-4] within the dynamical mean field theory (DMFT) framework and may be used to obtain single- -particle spectra and self-energies for strongly correlated model Hamiltonians as well as real materials with multiple orbital degrees of freedom. The code is implemented for zero as well as finite temperatures. The impurity solver uses the second-order self-energy in an ansatz motivated by the continued fraction expansion of the self- -energy. The ansatz has certain free parameters that are chosen to satisfy high frequency and the atomic limits. Since the ansatz reproduces low frequency Fermi liquid behaviour and the band limit by construction, the MO-IPT is expected to be a reasonable interpolating approximation. Naturally, the MO-IPT cannot be expected to be accurate close to phase transitions, etc, where exact methods such as QMC and NRG would be far more accurate. For extensive benchmarking of the method with continuous time Monte Carlo and other methods, please see Dasari et al [paper reference]. One of the main limitations of the code is that the Hund's coupling is presently implemented only as a density-density interaction. The main merits of the MO-IPT is that it is fast, numerically inexpensive, can deal with many orbitals, and provides real frequency results at zero and finite temperature. The main motivation of our implementation is to carry out first principles calculations of strongly correlated materials, so the integration with band structure results (from e.g WIEN2K) is also implemented in this set of codes. The basic single-orbital IPT code was developed by N.S.Vidhyadhiraja (nsvraja@gmail.com). The multi-orbital extension and MPI wrapper for k-summation were done by Nagamalleswararao Dasari (nagamalleswararao.d@gmail.com). The optimization and benchmarks were carried out by Dasari, Peng () and Wasim (wasimr.mondal@gmail.com) with the assistance of Mark Jarrell (jarrellphysics@gmail.com), Juana Moreno (moreno@phys.lsu.edu) and N.S.Vidhyadhiraja. The version 1.1 implements all convolutions through fast Fourier transforms if a uniform grid is used. Detailed operating instructions, testing procedure and physics description of the test data can be found in doc/manual.pdf. Sketchy details of the prerequisites, setup and operation are given in docs/instructions.txt and a more detailed manual is docs/manual.pdf. The sample data given in 'data' sub-directory contain README files which describe the specific problem being solved. --------------------------------------------------------------------- Prerequisites MO-IPT-1.1 has been tested on the following system: (1) Ubuntu 18.04 Distributor ID: Ubuntu Description: Ubuntu 18.04.2 LTS Release: 18.04 Codename: bionic Hardware - Dual Intel Xeon Gold 6148 @ 2.4GHz - Total 40 cores 192GB RAM 6TB HDD Compiler - COLLECT_GCC=/usr/bin/gfortran COLLECT_LTO_WRAPPER=/usr/lib/gcc/x86_64-linux-gnu/7/lto-wrapper OFFLOAD_TARGET_NAMES=nvptx-none OFFLOAD_TARGET_DEFAULT=1 Target: x86_64-linux-gnu Configured with: ../src/configure -v --with-pkgversion='Ubuntu 7.3.0-27ubuntu1~18.04' --with-bugurl=file:///usr/share/doc/gcc-7/README.Bugs --enable-languages=c,ada,c++,go,brig,d,fortran,objc,obj-c++ --prefix=/usr --with-gcc-major-version-only --program-suffix=-7 --program-prefix=x86_64-linux-gnu- --enable-shared --enable-linker-build-id --libexecdir=/usr/lib --without-included-gettext --enable-threads=posix --libdir=/usr/lib --enable-nls --with-sysroot=/ --enable-clocale=gnu --enable-libstdcxx-debug --enable-libstdcxx-time=yes --with-default-libstdcxx-abi=new --enable-gnu-unique-object --disable-vtable-verify --enable-libmpx --enable-plugin --enable-default-pie --with-system-zlib --with-target-system-zlib --enable-objc-gc=auto --enable-multiarch --disable-werror --with-arch-32=i686 --with-abi=m64 --with-multilib-list=m32,m64,mx32 --enable-multilib --with-tune=generic --enable-offload-targets=nvptx-none --without-cuda-driver --enable-checking=release --build=x86_64-linux-gnu --host=x86_64-linux-gnu --target=x86_64-linux-gnu Thread model: posix gcc version 7.3.0 (Ubuntu 7.3.0-27ubuntu1~18.04) opempi-4.0.1 (2) Mac OS High Sierra Version 10.13.6 Hardware - 1.4GHz Intel Core i5 4GB RAM 256HDD Compiler information: COLLECT_GCC=/usr/local/bin/gfortran COLLECT_LTO_WRAPPER=/usr/local/libexec/gcc/x86_64-apple-darwin15.6.0/6.2.0/lto-wrapper Target: x86_64-apple-darwin15.6.0 Configured with: ../gcc-6.2.0/configure --enable-languages=c++,fortran --with-gmp=/usr/local Thread model: posix gcc version 6.2.0 (GCC)
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