Related papers: Encoding electronic ground-state information with …
In this paper, we propose a general numerical framework to derive structure-preserving reduced order models for thermodynamically consistent PDEs. Our numerical framework has two primary features: (a) a systematic way to extract reduced…
In the pursuit of numerically identifying the ground state of quantum many-body systems, approximate quantum wavefunction ansatzes are commonly employed. This study focuses on the spectral decomposition of these approximate quantum…
We consider a mixture of two distinct species of atoms of pseudospin-1/2 with both intraspecies and Interspecies spin-exchange interactions, and find all the ground stats in a general case of the parameters in the effective Hamiltonian. In…
A fully analytical approximation for the observable characteristics of many-electron atoms is developed via a complete and orthonormal hydrogen-like basis with a single-effective charge parameter for all electrons of a given atom. The basis…
Electronic ground states are of central importance in chemical simulations, but have remained beyond the reach of efficient classical algorithms except in cases of weak electron correlation or one-dimensional spatial geometry. We introduce…
A means to take advantage of molecular similarity to lower the computational cost of electronic structure theory is proposed, in which parameters are embedded into a low-cost, low-level (LL) ab initio theory and adjusted to obtain agreement…
We consider the ground state of simple quantum systems coupled to an environment. In general the system is entangled with its environment. As a consequence, even at zero temperature, the energy of the system is not sharp: a projective…
Variational quantum algorithms on bosonic quantum processors are an emerging paradigm for quantum chemistry calculations, exploiting the natural alignment between molecular structure and harmonic oscillator-based hardware. We introduce the…
A novel energy minimization formulation of electrostatics that allows computation of the electrostatic energy and forces to any desired accuracy in a system with arbitrary dielectric properties is presented. An integral equation for the…
Standard variational methods tend to obtain upper bounds on the ground state energy of quantum many-body systems. Here we study a complementary method that determines lower bounds on the ground state energy in a systematic fashion, scales…
Entanglement distillation, the process of converting weakly entangled states into maximally entangled ones using Local Operations and Classical Communication (LOCC), is pivotal for robust entanglement-assisted quantum information processing…
Variational approaches, such as variational Monte Carlo (VMC) or the variational quantum eigensolver (VQE), are powerful techniques to tackle the ground-state many-electron problem. Often, the family of variational states is not invariant…
We develop a microscopic approach to the consistent construction of the kinetic theory of dilute weakly ionized gases of hydrogen-like atoms. The approach is based on the framework of the second quantization method in the presence of bound…
Mathematical modeling of real-world physical systems requires the consistent combination of a multitude of physical laws and phenomenological models. This challenging task can be greatly simplified by hierarchically decomposing systems into…
A simple yet general method for constructing basis sets for molecular electronic structure calculations is presented. These basis sets consist of atomic natural orbitals from a multi-configurational self-consistent field calculation…
The symmetry-projected Hartree--Fock ansatz for the electronic structure problem can efficiently account for static correlation in molecules, yet it is often unable to describe dynamic correlation in a balanced manner. Here, we consider a…
A new basis adaptive algorithm for hybrid quantum-classical platforms is introduced to efficiently find the ground-state (gs) properties of quantum many-body systems. The method addresses limitations of many algorithms, such as Variational…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
Molecular fragment or embedding methods are powerful techniques for overcoming scalability limitations in electronic structure theory by dividing large molecular systems into individual units that are small enough to be treated using…
Molecular dynamic simulations are important in computational physics, chemistry, material, and biology. Machine learning-based methods have shown strong abilities in predicting molecular energy and properties and are much faster than DFT…