beyondRTA.hpp File Reference

Code related to BTE calculations beyond the RTA. More...

#include <constants.hpp>
#include <structures.hpp>
#include <qpoint_grid.hpp>
#include <processes.hpp>
#include <isotopic_scattering.hpp>
#include <boost/mpi.hpp>
#include <Eigen/Dense>

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Functions
Eigen::MatrixXd	alma::beyondRTA::calc_kappa (const alma::Crystal_structure &poscar, const alma::Gamma_grid &grid, const alma::Symmetry_operations &syms, const std::vector< alma::Threeph_process > &threeph_procs, const std::vector< alma::Twoph_process > &twoph_procs, const Eigen::Ref< const Eigen::ArrayXXd > &w0, double T, bool iterative, boost::mpi::communicator &world)
	Obtain the thermal conductivity of a bulk system under the full BTE (beyond Relaxation Time Approximation). More...

Detailed Description

Code related to BTE calculations beyond the RTA.

Function Documentation

calc_kappa()

Eigen::MatrixXd alma::beyondRTA::calc_kappa	(	const alma::Crystal_structure &	poscar,
		const alma::Gamma_grid &	grid,
		const alma::Symmetry_operations &	syms,
		const std::vector< alma::Threeph_process > &	threeph_procs,
		const std::vector< alma::Twoph_process > &	twoph_procs,
		const Eigen::Ref< const Eigen::ArrayXXd > &	w0,
		double	T,
		bool	iterative,
		boost::mpi::communicator &	world
	)

Obtain the thermal conductivity of a bulk system under the full BTE (beyond Relaxation Time Approximation).

This is achieved by deterministic solution a linear system for the irreducible q-points.

Parameters

[in]	poscar	- description of the unit cell
[in]	grid	- phonon spectrum on a regular q-point grid
[in]	syms	- symmetry operations object
[in]	threeph_procs	- list of 3-phonon processes
[in]	twoph_procs	- list of 2-phonon processes
[in]	w0	- RTA scattering rates
[in]	T	- temperature in K
[in]	iterative	- use iterative Eigen solver for faster computation

Returns

the thermal conductivity tensor in SI units