Related papers: Self-Consistent and Environment-Dependent Hamilton…
A highly efficient semi-empirical Hamiltonian has been developed and applied to model the compact boron clusters with the intermediate size. The Hamiltonian, in addition to the inclusion of the environment-dependent interactions and…
Computationally efficient and accurate quantum mechanical approximations to solve the many-electron Schr\"odinger equation are at the heart of computational materials science. In that respect the coupled cluster hierarchy of methods plays a…
We derive a spin-dependent Hamiltonian that captures the symmetry of the zone edge states in silicon. We present analytical expressions of the spin-dependent states and of spin relaxation due to electron-phonon interactions in the…
A universal family of Hamiltonians can be used to simulate any local Hamiltonian by encoding its full spectrum as the low-energy subspace of a Hamiltonian from the family. Many spin-lattice model Hamiltonians -- such as Heisenberg or XY…
The Hermitian Hamiltonian of a spin one-half particle with spin-orbit coupling (SOC) confined to a surface that is embedded in a three-dimensional space spanned by a general Orthogonal Curvilinear Coordinate (OCC) is constructed. A gauge…
Correlated many-body problems ubiquitously appear in various fields of physics such as condensed matter physics, nuclear physics, and statistical physics. However, due to the interplay of the large number of degrees of freedom, it is…
Extracting the Hamiltonian of interacting quantum-information processing systems is a keystone problem in the realization of complex phenomena and large-scale quantum computers. The remarkable growth of the field increasingly requires…
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…
\textit{Ab initio} pseudo-atomic orbital (PAO) Hamiltonians express the electronic structure of a solid in a compact, localized basis that spans the same Hilbert space as a conventional Slater--Koster tight-binding model, thereby providing…
Partial differential equations (PDEs) are central to computational electromagnetics (CEM) and photonic design, but classical solvers face high costs for large or complex structures. Quantum Hamiltonian simulation provides a framework to…
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…
We show here that the Hamiltonian for an electronic system may be written exactly in terms of fluctuation operators that transition constituent fragments between internally correlated states, accounting rigorously for inter-fragment…
Quantum simulations of electronic structure with a transformed Hamiltonian that includes some electron correlation effects are demonstrated. The transcorrelated Hamiltonian used in this work is efficiently constructed classically, at…
Quantum simulations is a promising field where a controllable system is used to mimic another system of interest, whose properties one wants to investigate. One of the key issues for such simulations is the ability to control the…
The purpose of this experiment was to use the known analytical techniques to study the creation, simulation, and measurements of molecular Hamiltonians. The techniques used consisted of the Linear Combination of Atomic Orbitals (LCAO), the…
Manipulating the way in which colloidal particles self-organise is a central challenge in the design of functional soft materials. Meeting this challenge requires the use of building blocks that interact with one another in a highly…
The difficulty of simulating quantum dynamics depends on the norm of the Hamiltonian. When the Hamiltonian varies with time, the simulation complexity should only depend on this quantity instantaneously. We develop quantum simulation…
The title material has a quasi-one-dimensional electronic structure and is of considerable interest because it has a metallic phase with properties different from a simple Fermi liquid, a poorly understood "insulating" phase, and a…
Symmetry is at the heart of modern physics. Phases of matter are classified by symmetry breaking, topological phases are characterized by non-local symmetries, and point group symmetries are critical to our understanding of crystalline…
The capabilities of image probe experiments are rapidly expanding, providing new information about quantum materials on unprecedented length and time scales. Many such materials feature inhomogeneous electronic properties with intricate…