ITAMP Topical Lunch Discussion
Date: FRIDAY, April 11
Time: 12:00-1:30 pm
Pizza will be served.
Location: B-106 @ Center for Astrophysics (60 Garden Street)
Directions: after entering the lobby of the CfA, turn right to enter the
hallway of the B building. In the hallway, turn right again, and B-106 is
there.
*Speaker*: Prof. Ksenia Bravaya (Boston University)
*Title:* Electronic structure theory for autoionizing electronic states:
challenges and prerequisites.
*Abstract:* Autoionizing electronic states are ubiquitous in highly
energetic environment; they also play an important role in the photophysics
of anions (including biochromophores) and in the condensed phase processes,
e.g. DNA damage by secondary electrons. Accurate prediction of the
lifetimes of autoionizing states is crucial for understanding the dynamics
and chemical properties of these systems.
I will discuss a new set of methods we developed to extend the capabilities
of conventional high-level electronic structure methods to the description
of resonance energies and life-times. The methods are based on combining
accurate equation-of-motion coupled-cluster (EOM-CC) approaches with
complex-scaling and complex-absorbing potential techniques. The latter two
approaches allow one to isolate a resonance as a single L^2-inetegrable
eigenstate of the modified non-Hermitian Hamiltonian. Real and imaginary
parts of the corresponding complex eigenvalue give resonance position and
width, respectively. I will show results of some benchmark calculations,
including atoms and small molecules, discuss the importance of the electron
correlation in description of Feshbach and shape resonances, and formulate
current challenges for the theory and potential solutions.
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ITAMP Topical Lunch Discussion
Date: FRIDAY, April 11
Time: 12:00-1:30 pm
Pizza will be served.
Location: B-106 @ Center for Astrophysics (60 Garden Street)
Directions: after entering the lobby of the CfA, turn right to enter the
hallway of the B building. In the hallway, turn right again, and B-106 is
there.
*Speaker*: Prof. Ksenia Bravaya (Boston University)
*Title:* Electronic structure theory for autoionizing electronic states:
challenges and prerequisites.
*Abstract:* Autoionizing electronic states are ubiquitous in highly
energetic environment; they also play an important role in the photophysics
of anions (including biochromophores) and in the condensed phase processes,
e.g. DNA damage by secondary electrons. Accurate prediction of the
lifetimes of autoionizing states is crucial for understanding the dynamics
and chemical properties of these systems.
I will discuss a new set of methods we developed to extend the capabilities
of conventional high-level electronic structure methods to the description
of resonance energies and life-times. The methods are based on combining
accurate equation-of-motion coupled-cluster (EOM-CC) approaches with
complex-scaling and complex-absorbing potential techniques. The latter two
approaches allow one to isolate a resonance as a single L^2-inetegrable
eigenstate of the modified non-Hermitian Hamiltonian. Real and imaginary
parts of the corresponding complex eigenvalue give resonance position and
width, respectively. I will show results of some benchmark calculations,
including atoms and small molecules, discuss the importance of the electron
correlation in description of Feshbach and shape resonances, and formulate
current challenges for the theory and potential solutions.