Related papers: Hybrid algorithm for the time-dependent Hartree-Fo…
The tunneling process, a prototypical phenomenon of nonperturbative dynamics, is a natural consequence of photocarrier generation in materials irradiated by a strong laser. Common treatments for Zener tunneling are based on a one-body…
In this article, we use quasifree reduction to derive the time-dependent Hartree-Fock-Bogoliubov (HFB) equations describing the dynamics of quantum fluctuations around a Bose-Einstein condensate in $\mathbb R^d$. We prove global…
We describe a simple quantum algorithm to simulate time-dependent Hamiltonian, extending the methodology of quantum signal processing. The framework achieves optimal scaling up to some factor with respect to other parameters, and nearly…
Quantum computational chemistry is a potential application of quantum computers that is expected to effectively solve several quantum-chemistry problems, particularly the electronic structure problem. Quantum computational chemistry can be…
Trotterization-based, iterative approaches to quantum simulation are restricted to simulation times less than the coherence time of the quantum computer, which limits their utility in the near term. Here, we present a hybrid…
A Gaussian operator representation for the many body density matrix of fermionic systems, developed by Corney and Drummond [Phys. Rev. Lett, v93, 260401 (2004)], is used to derive approximate decoupling schemes for their dynamics. In this…
Precise solutions of the Hartree-Fock equations for the ground state of the hydrogen molecule are obtained for a wide range of internuclear distances R by means of a two-dimensional fully numerical mesh computational method. The spatial…
We apply the method of flow equations to describe quantum systems subject to a time-periodic drive with a time-dependent envelope. The driven Hamiltonian is expressed in terms of its constituent Fourier harmonics with amplitudes that may…
We compare two different approaches to investigations of many-electron systems. The first is the Hartree-Fock (HF) method and the second is the Density Functional Theory (DFT). Overview of the main features and peculiar properties of the HF…
Digital quantum computers promise exponential speedups in performing quantum time-evolution, providing an opportunity to simulate quantum dynamics of complex systems in physics and chemistry. However, the task of extracting desired quantum…
The multiconfigurational time-dependent Hartree method (MCTDH) [Chem. Phys. Lett. {\bf 165}, 73 (1990); J. Chem. Phys. {\bf 97}, 3199 (1992)] is celebrating nowadays entering its third decade of tackling numerically-exactly a broad range of…
We propose a non-linear, hybrid quantum-classical scheme for simulating non-equilibrium dynamics of strongly correlated fermions described by the Hubbard model in a Bethe lattice in the thermodynamic limit. Our scheme implements…
Simulating Hamiltonian dynamics is one of the most fundamental and significant tasks for characterising quantum materials. Recently, a series of quantum algorithms employing block-encoding of Hamiltonians have succeeded in providing…
We present here a review of the fundamental topics of Hartree-Fock theory in Quantum Chemistry. From the molecular Hamiltonian, using and discussing the Born-Oppenheimer approximation, we arrive to the Hartree and Hartree-Fock equations for…
We present a density matrix approach for computing global solutions of Hartree-Fock theory, based on semidefinite programming (SDP), that gives upper and lower bounds on the Hartree-Fock energy of quantum systems. Equality of the upper- and…
Modeling the non-equilibrium dissipative dynamics of strongly interacting quantized degrees of freedom is a fundamental problem in several branches of physics and chemistry. We implement a quantum state trajectory scheme for solving…
Time-dependent density functional theory (TDDFT) is a widely used method to investigate electron dynamics under external time-dependent perturbations such as laser fields. In this work, we present a machine learning approach to accelerate…
Using the Runge-Gross theorem that establishes the foundation of Time-dependent Density Functional Theory (TDDFT) we prove that for a given electronic Hamiltonian, choice of initial state, and choice of fragmentation, there is a unique…
We develop the multi-layer multi-configuration time-dependent Hartree method for bosons (ML-MCTDHB), a variational numerically exact ab-initio method for studying the quantum dynamics and stationary properties of bosonic systems. ML-MCTDHB…
The auxiliary mode approach to time-dependent open quantum system calculations is implemented and refined to yield a feasible computational approach to simulate nanostructures far from equilibrium. It is done by a careful diagonalization of…