Related papers: Vibrational heat-bath configuration interaction wi…
Molecular vibrations in solutions, especially OH stretching and bending in water, drive ultrafast energy relaxation and dephasing in chemical and biological systems. We present a machine learning approach for constructing system-bath models…
Accurate simulations of thermalization in open quantum systems require a reliable representation of the bath correlation function (BCF). Numerical approaches, such as the hierarchical equations of motion and the pseudomode method,…
While vibration is a well-used output signal in HCI as part of haptic interaction, vibration outside HCI is used in many other modes to support human performance, from rehabilitation to cognition. In this late breaking work, we present…
Many-body simulations of quantum systems is an active field of research that involves many different methods targeting various computing platforms. Many methods commonly employed, particularly coupled cluster methods, have been adapted to…
It has recently been shown that the SOiCI approach [J. Phys.: Condens. Matter 34 (2022) 224007], in conjunction with the spin-separated exact two-component relativistic Hamiltonian, can provide very accurate fine structures of systems…
Self-assembled molecular structures have been intensively used in molecular electronics and spintronics. However, detailed nature of the interfaces between molecular layers and extended metallic contacts used to bias the real devices…
We derive and validate a partition function for low-dimensional systems interacting with a heat bath, addressing the general issue of thermodynamic modeling of nanoscale systems. In contrast to bulk systems in the canonical (NVT) ensemble…
We present the \textbf{Variational Phasor Circuit (VPC)}, a deterministic classical learning architecture operating on the continuous $S^1$ unit circle manifold. Inspired by variational quantum circuits, VPC replaces dense real-valued…
Neutral uranium (U I) is a very difficult atom for theoretical calculations due to a large number of valence electrons, six, strong valence-valence and valence-core correlations, high density of states, and relativistic effects.…
The variational cluster approach (VCA) is applied to the one-dimensional Hubbard model at zero temperature using clusters (chains) of up to ten sites with full diagonalization and the Lanczos method as cluster solver. Within the framework…
The quantum-selected configuration interaction (QSCI) method is a promising approach for large-scale quantum chemical calculations on currently available quantum hardware. However, its naive implementation lacks size consistency, which is…
The efficiency of the recently proposed iCIPT2 [iterative configuration interaction (iCI) with selection and second-order perturbation theory (PT2); J. Chem. Theory Comput. 16, 2296 (2020)] for strongly correlated electrons is further…
The construction of the Hamiltonian matrix \textbf{H} is an essential, yet computationally expensive step in \textit{ab-initio} device simulations based on density-functional theory (DFT). In homogeneous structures, the fact that a unit…
A new consistent, spatially adaptive, smoothed particle hydrodynamics (SPH) method for Fluid-Structure Interactions (FSI) is presented. The method combines several attributes that have not been simultaneously satisfied by other SPH methods.…
Model space quantum Monte Carlo (MSQMC) is an extension of full configuration interaction QMC (FCIQMC) that allows us to calculate quasi-degenerate and excited electronic states by sampling the effective Hamiltonian in the model space. We…
The Vortex-induced vibration (VIV) prediction of long flexible cylindrical structures relies on the accuracy of the hydrodynamic database constructed via rigid cylinder forced vibration experiments. However, to create a comprehensive…
The design and performance of future fusion power plants will depend on accurate atomic data for plasma-facing material and plasma impurity species. A leading candidate for the plasma-facing material is tungsten due to its high melting…
This work develops and illustrates a new method of calculating "chemically accurate" electronic wavefunctions (and energies) via a truncated full configuration interaction (CI) procedure which arguably circumvents the large matrix…
We present a vibrational dynamical mean-field theory (VDMFT) of the dynamics of atoms in solids with anharmonic interactions. Like other flavors of DMFT, VDMFT maps the dynamics of a periodic anharmonic lattice of atoms onto those of a…
We introduce single and double particle-hole excitations in the recently revived spin-projected Hartree-Fock. Our motivation is to treat static correlation with spin-projection and recover the residual correlation, mostly dynamic in nature,…