Related papers: Exact-Factorization-Based Surface-Hopping for Mult…
Building on the standard hierarchy of pure states (HOPS) approach, we construct a generalized formulation suitable for open quantum systems interacting with nonstationary Gaussian baths, potentially extending its applicability to…
In this paper we demonstrate the performance of several density-based methods in predicting the inversion of S$_1$ and T$_1$ states of a few N-heterocyclic fused ring molecules (popularly known as INVEST molecules) with an eye to identify a…
We introduce a new sequential methodology to calibrate the fixed parameters and track the stochastic dynamical variables of a state-space system. The proposed method is based on the nested hybrid filtering (NHF) framework of [1], that…
A general theoretical framework is derived for the recently developed multi-state trajectory (MST) approach from the time dependent Schr\"odinger equation, resulting in equations of motion for coupled nuclear-electronic dynamics equivalent…
Scintillating molecular crystals have emerged as prime candidates for directional dark matter detector targets. This anisotropy makes them exquisitely sensitive due to the daily modulation induced by the directional dark matter wind.…
An analysis of the network defined by the potential energy minima of multi-atomic systems and their connectivity via reaction pathways that go through transition states allows to understand important characteristics like thermodynamic,…
When the effects of relative motion at the solid object interfaces are not negligible, the contact method is required in the smoothed particle hydrodynamics (SPH) method to prevent virtual shear and tensile stresses. However, there is still…
In computational chemistry of molecular materials, strong static correlation effects appear when electronic states, often involving the ground state, become quasi-degenerate, as occurs, for example, in bond-breaking processes. Such…
In a one-dimensional (1D) superconductor, zero temperature quantum fluctuations destroy phase coherence. Here we put forward a mechanism which can restore phase coherence: power-law hopping. We study a 1D attractive-U Hubbard model with…
We implement a rare-event sampling scheme for quantifying the rate of thermally-activated nonadiabatic transitions in the condensed phase. Our QM/MM methodology uses the recently developed INAQS package to interface between an elementary…
We study the trajectories of a single colloidal particle as it hops between two energy wells A and B, which are sculpted using adjacent optical traps by controlling their respective power levels and separation. Whereas the dynamical…
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 study the effect of the correlated hopping term and the intersite Coulomb interaction term on principal features of the $d$-$wave$ superconducting (SC) state, in both the electron and hole doped regimes within the t-J-U model. In our…
The hierarchical equations of motion technique has found widespread success as a tool to generate the numerically exact dynamics of non-Markovian open quantum systems. However, its application to low temperature environments remains a…
The National Science Foundation has identified a new thrust area in Quantum, Molecular and High Performance Modeling and Simulation for Devices and Systems (QMHP) in its core program. The main purpose of this thrust area is to capture…
In this work, we describe various improved implementations of the mapping approach to surface hopping (MASH) for simulating nonadiabatic dynamics. These include time-reversible and piecewise-continuous integrators, which is only formally…
The dynamics of entanglement in `hybrid' non-unitary circuits (for example, involving both unitary gates and quantum measurements) has recently become an object of intense study. A major hurdle toward experimentally realizing this physics…
The accurate calculation of electronic potential energy surfaces for ground and excited states is crucial for understanding photochemical processes, particularly near conical intersections. While classical methods are limited by scaling and…
The thorough treatment of electron-lattice interactions from first principles is one of the main goals in condensed matter physics. While the commonly applied adiabatic Born-Oppenheimer approximation is sufficient for describing many…
The hybridization between light and matter is fundamental for achieving cavity-induced control over quantum materials, necessitating accurate ab initio methods for their analysis. Among these, the quantum electrodynamics Hartree-Fock…