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Coherence in Chemistry: Foundations and Frontiers
Coherence refers to correlations in waves. Because matter has a wave-particle nature, it is
unsurprising that coherence has deep connections with the most contemporary issues in …
unsurprising that coherence has deep connections with the most contemporary issues in …
Theory and simulation of the ultrafast double-bond isomerization of biological chromophores
Ultrafast processes in light-absorbing proteins have been implicated in the primary step in
the light-to-energy conversion and the initialization of photoresponsive biological functions …
the light-to-energy conversion and the initialization of photoresponsive biological functions …
Equation-of-Motion Methods for the Calculation of Femtosecond Time-Resolved 4-Wave-Mixing and N-Wave-Mixing Signals
Femtosecond nonlinear spectroscopy is the main tool for the time-resolved detection of
photophysical and photochemical processes. Since most systems of chemical interest are …
photophysical and photochemical processes. Since most systems of chemical interest are …
Time‐dependent density matrix renormalization group method for quantum dynamics in complex systems
The simulations of spectroscopy and quantum dynamics are of vital importance to the
understanding of the electronic processes in complex systems, including the …
understanding of the electronic processes in complex systems, including the …
Finite temperature quantum dynamics of complex systems: Integrating thermo‐field theories and tensor‐train methods
This review provides the fundamental theoretical tools for the development of a complete
wave‐function formalism for the study of time‐evolution of chemico‐physical systems at finite …
wave‐function formalism for the study of time‐evolution of chemico‐physical systems at finite …
High accuracy exponential decomposition of bath correlation functions for arbitrary and structured spectral densities: Emerging methodologies and new approaches
This study investigates the decomposition of bath correlation functions (BCFs) in terms of
complex exponential functions, with an eye on the realistic modeling of open quantum …
complex exponential functions, with an eye on the realistic modeling of open quantum …
Efficient propagation of the hierarchical equations of motion using the Tucker and hierarchical Tucker tensors
We develop new methods to efficiently propagate the hierarchical equations of motion
(HEOM) by using the Tucker and hierarchical Tucker (HT) tensors to represent the reduced …
(HEOM) by using the Tucker and hierarchical Tucker (HT) tensors to represent the reduced …
Large-scale quantum dynamics with matrix product states
Dynamical electronic-and vibrational-structure theories have received a growing interest in
the past few years due to their ability to simulate spectra recorded with ultrafast experimental …
the past few years due to their ability to simulate spectra recorded with ultrafast experimental …
Efficient propagation of the hierarchical equations of motion using the matrix product state method
We apply the matrix product state (MPS) method to propagate the hierarchical equations of
motion (HEOM). It is shown that the MPS approximation works well in different type of …
motion (HEOM). It is shown that the MPS approximation works well in different type of …
Quantum thermodynamics and open-systems modeling
A comprehensive approach to modeling open quantum systems consistent with
thermodynamics is presented. The theory of open quantum systems is employed to define …
thermodynamics is presented. The theory of open quantum systems is employed to define …