ACE-Molecule, which stands for Advanced Computational Engine for Molecule, is a quantum chemistry package based on a real-space numerical grid. The package aims to carry out accurate and fast electronic structure calculations for large molecular systems. The present main features include ground-state DFT calculations using LDA, GGA, and hybrid functionals with an exact-exchange potential under the KLI approximation, atomic force calculations, and excited state calculations using linear-response TD-DFT, CIS, and CISD methods.
The ACE-Molecule project is opened to anyone who has interests in testing various experimental features.
Large-scale electronic structure simulation
ACE-Molecule mainly targets efficient electronic structure calculation of large molecular or condensed-matter system.
ACE-Molecule developers have developed and implemented efficient and reliable calculation methods for excited state calculations in the real-space numerical grid. (e.g. TDDFT, CIS, etc) Following list contains our previous works.
ACE-Molecule package support two different stencil based approaches (Sinc basis set expansion, finite-difference method). For more details, please refer this paper
Pseudopotential and PAW
ACE-Molecule uses pseudopotentials or PAW to eliminate cusp-like behavior around nuclear potential. Currently, we support Norm-conserving pseudopotentials and PAW method.
You may refer this paper
The following library and programs are required to install ACE-Molecule.
Trilinos library. Version higher than 12.0.1 have been tested for this program.
Trilinos package, which is developed by Sandia National Laboratory takes charge of linear algebraic operations in ACE-Molecule. The most of performance-sensitive part is done by Trilinos package.
Although Trilinos package can be found on numerous Linux repositories, it is recommended to compile it manually with MPI compiler,
since the choice of LAPACK/BLAS/MPI/compiler for building Trilinos affects this program profoundly.
Also, default configurations used for ACE-Molecule follows the setting that is used for Trilinos.
Note that Trilinos library should be compiled to support complex numbers.
GNU Scientific libraries(GSL): See http://www.gnu.org/software/gsl/. You may want to type "apt install libgsl-dev" to install it easily using aptitude. GSL library takes charge of the multi-dimensional conjugate gradient routine for geometry optimization.
LibXML2: The library required for the PAW dataset parsing. Additional to the LibXML2 library, you need a developer package.
You may want to invoke, for example, "apt install libxml2-dev" to install the developer files easily using aptitude.
Install using CMake
CMAKE INSTALL INSTRUCTION LINK FILE - THIS Section should be separated into ANOTHER DOCUMENTS!
TRILINOS_PATH (PATH): Path to Trilinos package.
LIBXC_PATH (PATH): Path to LibXC library.
ENABLE_CI (BOOL): This option determines whether enabling CI or not.
ENABLE_MAGMA (BOOL): This option determines whether enabling MAGMA or not. Magma should be compiled as a shared library form (.so)
ENABLE_SCALAPACK (BOOL): This option determines whether enabling ScaLAPACK (experimental option)
ENABLE_EX_DIAG (BOOL): This option will be depreciated in the near future. Compiles and enables BlockKrylovSchur and BlockDavidson solver from Trilinos Anasazi.
CMAKE_CXX_FLAGS (STRING): ACE-Molecule automatically uses CXX FLAGS used when compiling Trilinos package. Additional options can be added by this option. (not recommended)