Related papers: Vibrational heat-bath configuration interaction wi…
We exactly analyze the vibrational properties of a chain of harmonic oscillators in contact with local Langevin heat baths. Nonequilibrium steady-state fluctuations are found to be described by a set of mode-temperatures, independent of the…
Selected configuration interaction (SCI) methods, when complemented with a second-order perturbative correction, provide near full configuration interaction (FCI) quality energies with only a small fraction of the Slater determinants of the…
Methods for correcting residual energy errors of configuration interaction (CI) calculations of molecules and other electronic systems are discussed based on the assumption that the energy defect can be mapped onto atomic regions. The…
We propose quantum-selected configuration interaction (QSCI), a class of hybrid quantum-classical algorithms for calculating the ground- and excited-state energies of many-electron Hamiltonians on noisy quantum devices. Suppose that an…
Within the emerging field of quantum thermodynamics the issues of heat transfer and heat rectification are basic ingredients for the understanding and design of heat engines or refrigerators at nanoscales. Here, a consistent and versatile…
In parallel to the unified construction of relativistic Hamiltonians based solely on physical arguments [J. Chem. Phys. 160, 084111 (2024)], a unified implementation of relativistic wave function methods is achieved here via programming…
Fragmentation methods applied to multireference wave functions constitute a road towards the application of highly accurate ab initio wave function calculations to large molecules and solids. However, it is important for reproducibility and…
We present NECI, a state-of-the-art implementation of the Full Configuration Interaction Quantum Monte Carlo algorithm, a method based on a stochastic application of the Hamiltonian matrix on a sparse sampling of the wave function. The…
The microcanonical ensemble is a natural starting point of statistical mechanics. However, when it comes to perturbation theory in statistical mechanics, traditionally only the canonical and grand canonical ensembles have been used. In this…
Recent experiments show that quasi-one-dimensional lattices of self-propelled droplets exhibit collective instabilities in the form of out-of-phase oscillations and solitary-like waves. This hydrodynamic lattice is driven by the external…
Understanding quantum chaos is of profound theoretical interest and carries significant implications for various applications, from condensed matter physics to quantum error correction. Recently, out-of-time ordered correlators (OTOCs) have…
Vibrational properties of molecules are of widespread interest and importance in chemistry and biochemistry. The reliability of widely employed approximate computational methods is questioned here against the complex experimental spectrum…
Lattice systems and discrete networks with dissipative interactions are successfully employed as meso-scale models of heterogeneous solids. As the application scale generally is much larger than that of the discrete links, physically…
A computational approach to describe the energy relaxation of a high-frequency vibrational mode in a fluctuating heterogeneous environment is outlined. Extending previous work [H. Fujisaki, Y. Zhang, and J.E. Straub, J. Chem. Phys. {\bf…
Analytic energy gradients are presented for a variational two-electron reduced-density-matrix-driven complete active space self-consistent field (v2RDM-CASSCF) procedure that employs the density-fitting (DF) approximation to the…
Variational approaches, such as variational Monte Carlo (VMC) or the variational quantum eigensolver (VQE), are powerful techniques to tackle the ground-state many-electron problem. Often, the family of variational states is not invariant…
We have developed a formulation of density functional perturbation theory for the calculation of vibrational frequencies in molecules and solids, which uses numerical atomic orbitals as a basis set for the electronic states. The (harmonic)…
We present a new method for modeling disordered solid solutions, based on the virtual crystal approximation (VCA). The VCA is a tractable way of studying configurationally disordered systems; traditionally, the potentials which represent…
We identify sufficient conditions on the structure of the interaction Hamiltonian between a two-level quantum system and a thermal bath which, without any external drive or coherent measurement, guarantee the generation of steady-state…
In this paper, the out-of-time-order correlators (OTOC) in quantum harmonic oscillators are calculated analytically by second quantization method in perturbative approximation. We consider the coupled harmonic oscillators and anharmonic…