Related papers: Applying generalized variational principles to exc…
We develop a cubic scaling approach to excited-state-specific second order perturbation theory in which the completeness of a local correlation treatment is carefully matched between the ground and excited state. With this matching, the…
The low-energy effective quantum field theory of the edge excitations of a fully-gapped bulk topological phase corresponding to a local interaction Hamiltonian must be local and unitary. Here it is shown that whenever all the edge…
In a recent paper [Phys. Rev. Lett. \textbf{93}, 130401 (2004)], we proposed the idea of expanding the space of variations in variational calculations of the energy by considering the approximate wave function $\psi$ to be a functional of…
The variational method is a versatile tool for classical simulation of a variety of quantum systems. Great efforts have recently been devoted to its extension to quantum computing for efficiently solving static many-body problems and…
In electronic structure theory, variational methods offer a valuable paradigm for approximating electronic ground states. However, for historical reasons, this principle is mostly restricted to model chemistries in pre-defined fixed basis…
The calculation of molecular excited states is critically important to decipher a plethora of molecular properties. In this manuscript, we develop an equation of motion formalism on top of a bi-exponentially parametrized ground state…
We introduce a class of variational states to study ground state properties and real-time dynamics in (2+1)-dimensional compact QED. These are based on complex Gaussian states which are made periodic in order to account for the compact…
Time-dependent response theories are foundational to the development of algorithms that determine quantum properties of electronic excited states of molecules and periodic systems. They are employed in wave-function, density-functional, and…
We propose an excited-state molecular dynamics simulation method based on variational quantum algorithms at a computational cost comparable to that of ground-state simulations. We utilize the feature that excited states can be obtained as…
Several protocols are proposed to build continuous energy surfaces of many-body quantum systems, regarding both energy and states. The standard variational principle is augmented with constraints on state overlap, ensuring arbitrary…
A ubiquitous problem in quantum physics is to understand the ground-state properties of many-body systems. Confronted with the fact that exact diagonalisation quickly becomes impossible when increasing the system size, variational…
In single-reference coupled-cluster (CC) methods, one has to solve a set of non-linear polynomial equations in order to determine the so-called amplitudes which are then used to compute the energy and other properties. Although it is of…
We present a general method for deriving the energy shift of an interacting system of $N$ spinless particles in a finite volume. To this end, we use the nonrelativistic effective field theory (NREFT), and match the pertinent low-energy…
As a continuation of our previous work ({\it Phys. Rev. A68, 012504 (2003)}) an accurate study of the lowest $1\si_g$ and the low-lying excited $1\si_u$, $2\si_g$, $1\pi_{u,g}$, $1\de_{g,u}$ electronic states of the molecular ion $H_2^+$ is…
We introduce a method for analyzing ground state properties of quantum many body systems, based on the characterization of separability and entanglement by single subsystem unitary operations. We apply the method to the study of the ground…
We report the first study using active-orbital-based and adaptive CC($P$;$Q$) approaches to describe excited electronic states. These CC($P$;$Q$) methodologies are applied, alongside their completely renormalized (CR) coupled-cluster (CC)…
We study the performance of permanent states (the bosonic counterpart of the Slater determinant state) as approximating functions for bosons, with the intention to develop variational methods based upon them. For a system of $N$ identical…
We propose a hybrid approach which employs the dynamical mean-field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density functional theory (DFT) exchange-correlation potential for the…
To estimate the displacements of physical state variables, the physics principles that govern the state variables must be considered. Technically, for a certain class of state variables, each state variable is associated to a tensor field.…
A Kohn-Sham density-functional energy expression is derived for any (ground or excited) state within a given many-electron ensemble along with the stationarity condition it fulfills with respect to the ensemble density, thus giving access…