Related papers: N-Representability Violations in Truncated Equatio…
We reveal limitations of several standard coupled-cluster (CC) methods with perturbation-theorybased noniterative or approximate iterative treatments of triple excitations when applied to thedetermination of highly accurate potential energy…
Understanding the process of molecular photoexcitation is crucial in various fields, including drug development, materials science, photovoltaics, and more. The electronic vertical excitation energy is a critical property, for example in…
The low-temperature driven or thermally activated motion of several condensed matter systems is often modeled by the dynamics of interfaces (co-dimension-1 elastic manifolds) subject to a random potential. Two characteristic quantitative…
The existence of electric dipole moments (EDM) for fundamental particles signals time-reversal symmetry (T) violation accompanied by violation of parity (P); only upper limits have been established to date. Time-reversal violation in turn…
Higher order statistics are investigated in ($\Omega$)CDM universes by analyzing $500\mpc$ high resolution tree N-body simulations with both $\Omega = 1$, and $\Omega < 1$. The amplitudes of the N-point correlation functions are calculated…
Seniority-zero geminal wavefunctions are known to capture bond-breaking correlation. Among this class of wavefunctions, Richardson-Gaudin states stand out as they are eigenvectors of a model Hamiltonian. This provides a clear physical…
Searches for the permanent electric dipole moments (EDMs) of molecules, atoms, nucleons and nuclei provide powerful probes of CP violation both within and beyond the Standard Model (BSM). The interpretation of experimental EDM limits…
Motivated by the Penrose-Onsager criterion for Bose-Einstein condensation we propose a functional theory for targeting low-lying excitation energies of bosonic quantum systems through the one-particle picture. For this, we employ an…
Expressions for the density of states $D(E)$, where $D(E)$ is the number of states of energy $E$, are well known. The present paper offers the expressions for generalized density of states $D_N(E,m)$, where $D_N(E,m)$ is the number of…
Transition metal complexes present significant challenges for electronic structure theory due to strong electron correlation arising from partially filled $d$-orbitals. We compare our recently developed Tensor Product Selected Configuration…
A quantum system's state is identified with a density matrix. Though their probabilistic interpretation is rooted in ensemble theory, density matrices embody a known shortcoming. They do not completely express an ensemble's physical…
Electromagnetic (EM) wave scattering in electrically large, irregularly shaped, environments is a common phenomenon. The deterministic, or first principles, study of this process is usually computationally expensive and the results exhibit…
The observance of parity conserving time reversal violation in light quark systems could signal the presence of physics beyond the Standard Model. I discuss the implications of low-energy time reversal tests for the existence of such…
Methods based on propagation of the one-body reduced density-matrix hold much promise for the simulation of correlated many-electron dynamics far from equilibrium, but difficulties with finding good approximations for the interaction term…
Single-layer atom or vacancy clusters in the presence of electromigration are studied theoretically assuming an isotropic medium. A variety of distinctive behaviors distinguish the response in the three standard limiting cases of periphery…
We present developments in the calculation of reduced density matrices (RDMs) in the full configuration interaction quantum Monte Carlo (FCIQMC) method. An efficient scheme is described to allow storage of RDMs across distributed memory,…
The trajectories of the pilot-wave formulation of quantum mechanics and hence its empirical predictions may be recovered via the dynamics of a density function on the configuration space of a system, without reference to a physical wave…
The mobility edge is extracted from a non-perturbative analysis of F. Wegner's real matrix ensemble (RME), $N$-orbital model of electrons with broken time-reversal invariance moving in random potential. The replicon fluctuations around the…
Mobility edge (ME) has played an essential role in disordered models. However, while this concept has been well established in disordered single-particle models, its existence in disordered many-body models is still under controversy. Here,…
We propose a new method for simulating electron dynamics in open quantum systems out of equilibrium, using a finite atomistic model. The proposed method is motivated by the intuitive and practical nature of the driven Liouville von-Neumann…