Linear-Response Density Cumulant Theory for Excited Electronic States

نویسندگان
چکیده

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Linear response theory for the density matrix renormalization group: efficient algorithms for strongly correlated excited states.

Linear response theory for the density matrix renormalization group (DMRG-LRT) was first presented in terms of the DMRG renormalization projectors [J. J. Dorando, J. Hachmann, and G. K.-L. Chan, J. Chem. Phys. 130, 184111 (2009)]. Later, with an understanding of the manifold structure of the matrix product state (MPS) ansatz, which lies at the basis of the DMRG algorithm, a way was found to con...

متن کامل

Quantal density functional theory of excited states.

We explain by quantal density functional theory the physics of mapping from any bound nondegenerate excited state of Schrödinger theory to an S system of noninteracting fermions with equivalent density and energy. The S system may be in a ground or excited state. In either case, the highest occupied eigenvalue is the negative of the ionization potential. We demonstrate this physics with example...

متن کامل

Relativistic Pseudopotential Calculations for Electronic Excited States

Relativistic and electron correlation effects play a important role in the electronic structure of molecules containing heavy elements (main group elements, transition metals, lanthanide and actinide complexes). It is therefore mandatory to account for them in quantum mechanical methods used in theoretical chemistry, when investigating for instance the properties of heavy atoms and molecules in...

متن کامل

Excited electronic states of AuF.

We have recorded laser excitation spectra of transitions from the ground X(1)Sigma(+) state of gaseous gold fluoride (AuF) into three excited electronic states in the visible region. We prepared the sample in a dc electric discharge by flowing a dilute mixture of SF(6) in argon through a hollow gold cathode. Two of these electronic states give rise to the previously reported yellow bands of the...

متن کامل

Density functional methods for excited states: equilibrium structure and electronic spectra

Density functional theory (DFT) is nowadays one of the most popular methods for ground state electronic structure calculations in quantum chemistry and solid state physics. Compared to traditional ab initio and semi-empirical approaches, contemporary density functional methods show a favorable balance between accuracy and computational efficiency. A number of commercial programs is available, a...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

ژورنال

عنوان ژورنال: Journal of Chemical Theory and Computation

سال: 2018

ISSN: 1549-9618,1549-9626

DOI: 10.1021/acs.jctc.8b00326