Related papers: Local Relativistic Exact Decoupling
Efficient sampling from ensembles of Hamiltonian cycles is critical for predicting the thermodynamic properties of compact polymers, with applications including modeling protein and RNA folding and designing soft materials. Although…
Hamiltonian Truncation Methods are a useful numerical tool to study strongly coupled QFTs. In this work we present a new method to compute the exact corrections, at any order, in the Hamiltonian Truncation approach presented by Rychkov et…
Quasi-forbidden electronic transitions in atoms and quasi-degenerate vibronic transitions in molecules serve as powerful probes of hypothetical temporal variations of fundamental constants. Computation of the sensitivity of a transition to…
We introduce a new Partition of Unity Method for the numerical homogenization of elliptic partial differential equations with arbitrarily rough coefficients. We do not restrict to a particular ansatz space or the existence of a finite…
Nonlocal Hamiltonians are used widely in first-principles quantum calculations; the nonlocality stems from eliminating undesired degrees of freedom, e.g. core electrons. To date, attempts to couple nonlocal systems to external…
Microscopically conserving reduced models of many-body systems have a long, highly successful history. Established theories of this type are the random-phase approximation for Coulomb fluids and the particle-particle ladder model for…
A new approach to large-scale nuclear structure calculations, based on the Density Matrix Renormalization Group (DMRG), is described. The method is tested in the context of a problem involving many identical nucleons constrained to move in…
The complex-scaling method can be used to calculate molecular resonances within the Born-Oppenheimer approximation, assuming the electronic coordinates are dilated independently of the nuclear coordinates. With this method, one will…
In this work, we introduce an original self-consistent scheme based on the one-body reduced density matrix ($\gamma$) formalism. A significant feature of this methodology is the utilization of an optimal unitary transformation of the…
Based on recently introduced efficient quantum state tomography schemes, we propose a scalable method for the tomography of unitary processes and the reconstruction of one-dimensional local Hamiltonians. As opposed to the exponential…
In computer simulations, quantum delocalization of atomic nuclei can be modeled making use of the Path Integral (PI) formulation of quantum statistical mechanics. This approach, however, comes with a large computational cost. By restricting…
Atomic-resolution imaging with scanning transmission electron microscopy is a powerful tool for characterizing the nanoscale structure of materials, in particular features such as defects, local strains, and symmetry-breaking distortions.…
In this dissertation a simple Hamiltonian for a system of inter-acting molecules and radiation field is developed from a model of N Two-Level Molecules interacting, via a dipole approximation, with a single mode, quantized radiation field.…
We discuss two different approximation schemes for the self-consistent solution of the {\it relativistic} Brueckner-Hartree-Fock equation for finite nuclei. In the first scheme, the Dirac effects are deduced from corresponding nuclear…
The generic behavior of purely dissipative open quantum many-body systems with local dissipation processes can be investigated using random matrix theory, revealing a hierarchy of decay timescales of observables organized by their…
We present a new linear scaling method for the energy minimization step of semiempirical and first-principles Hartree-Fock and Kohn-Sham calculations. It is based on the self-consistent calculation of the optimum localized orbitals of any…
Electronic structure simulation is an anticipated application for quantum computers. Due to high-dimensional quantum entanglement in strongly correlated systems, the quantum resources required to perform such simulations are far beyond the…
Methods for reconstructing the topology of complex networks from time-resolved observations of node dynamics are gaining relevance across scientific disciplines. Of biggest practical interest are methods that make no assumptions about…
In many realizations of beyond the Standard Model theories, new massive particles are introduced, leading to a multi-scale system with widely separated energy scales. In this setting the Coleman-Weinberg effective potential, which describes…
Calculating relative free energies is a topic of substantial interest and has many applications including solvation and binding free energies, which are used in computational drug discovery. However, there remain the challenges of accuracy,…