相关论文: Direct Mapping Hidden Excited State Interaction Pa…
The calculation of molecular excited states is critically important to decipher a plethora of molecular properties. In this manuscript, we develop an equation of motion formalism on top of a bi-exponentially parametrized ground state…
Time-dependent response theories are foundational to the development of algorithms that determine quantum properties of electronic excited states of molecules and periodic systems. They are employed in wave-function, density-functional, and…
Conical intersections serve as critical gateways in photochemical reactions, enabling rapid nonradiative transitions between potential energy surfaces that underpin fundamental processes such as photosynthesis or vision. Their calculation…
Many active matter systems, especially on the microscopic scale, are well approximated as overdamped, meaning that any inertial momentum is immediately dissipated by the environment. On the other hand, especially for macroscopic active…
Processes related to electronically excited states are central in many areas of science, however accurately determining excited-state energies remains a major challenge in theoretical chemistry. Recently, higher energy stationary states of…
A novel, exact, theoretical method for the study of the excited states of a system is presented. It is demonstrated how to transform the excited state problem of one Hamiltonian into the ground state problem of an auxiliary one. From this,…
This paper describes a method to do ab initio molecular dynamics in electronically excited systems within the random phase approximation (RPA). Using a dynamical variational treatment of the RPA frequency, which corresponds to the…
Tunneling ionization followed by strong-field excitation leads to important ultrafast phenomena such as charge migration and lasing. Recent theoretical developments suggest that the population of the ionic excited state can be greatly…
We present a method for finding individual excited states' energy stationary points in complete active space self-consistent field theory that is compatible with standard optimization methods and highly effective at overcoming difficulties…
Structures of excited states in $^{14}$C are investigated with a method of $\beta$-$\gamma$ constraint antisymmetrized molecular dynamics in combination with the generator coordinate method. Various excited states with the developed…
The use of combinatorial optimization algorithms has contributed substantially to the major progress that has occurred in recent years in the understanding of the physics of disordered systems, such as the random-field Ising model. While…
State-specific electronic structure theory provides a route towards balanced excited-state wave functions by exploiting higher-energy stationary points of the electronic energy. Multiconfigurational wave function approximations can describe…
We present a mean field theory for excited states that is broadly analogous to ground state Hartree-Fock theory. Like Hartree-Fock, our approach is deterministic, state-specific, applies a variational principle to a minimally correlated…
We present an excited-state-specific coupled-cluster approach in which both the molecular orbitals and cluster amplitudes are optimized for an individual excited state. The theory is formulated via a pseudoprojection of the traditional…
There are rich emergent phase behaviors in non-equilibrium active systems. Flocking and clustering are two representative dynamic phases. The relationship between these two phases is still unclear. In the paper, we numerically investigate…
Coupled cluster theory in the standard formulation is unable to correctly describe conical intersections among states of the same symmetry. This limitation has restricted the practical application of an otherwise highly accurate electronic…
Joint ground states of two directed polymers in a random medium are investigated. Using exact min-cost flow optimization the true two-line ground-state is compared with the single line ground state plus its first excited state. It is found…
Simulating transition dynamics between metastable states is a fundamental challenge in dynamical systems and stochastic processes with wide real-world applications in understanding protein folding, chemical reactions and neural activities.…
In the field of complex dynamics, multistable attractors have been gaining a significant attention due to its unpredictability in occurrence and extreme sensitivity to initial conditions. Co-existing attractors are abundant in diverse…
This paper presents a nonperturbative treatment of strong-coupling induced effects in atom-field systems which cannot be seen in traditional perturbative treatments invoking compromising assumptions such as the Born-Markov, rotating wave or…