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Combining Internally Contracted States and Matrix Product States To Perform Multireference Perturbation Theory.
We present two efficient and intruder-free methods for treating dynamic correlation on top of general multiconfiguration reference wave functions - including such as obtained by the density matrix renormalization group (DMRG)...
Exploring the structural distribution of genetic variation in SARS-CoV-2 with the COVID-3D online resource.
Stephanie Portelli, Moshe Olshansky, Carlos Hm Rodrigues, Elston N D'Souza, Yoochan Myung, Michael Silk, Azadeh Alavi, Douglas EV Pires, David B Ascher
Sep 28, 2020
The newly created Publicly Available Specification (PAS 141) for reusable electrical/electronic products
In 2011, a governmental initiative driven by the Department for Business Innovation and Skills invited the British Standards Institute (BSI) to write and publish a publicly available specification (PAS) for the reuse of waste...
Electronic product returns and potential reuse opportunities
One route to reducing electronic waste, increasing product reuse, is dependent on the quality and functionality of discarded electronic goods (core), about which little is known or understood. This paper reports on the...
Multireference linearized coupled cluster theory for strongly correlated systems using matrix product states.
We propose a multireference linearized coupled cluster theory using matrix product states (MPSs-LCC) which provides remarkably accurate ground-state energies, at a computational cost that has the same scaling as multireference...
Electronic product returns and potential reuse opportunities
One route to reducing electronic waste, increasing product reuse, is dependent on the quality and functionality of discarded electronic goods (core), about which little is known or understood. This paper reports on the...
Unbiasing the initiator approximation in full configuration interaction quantum Monte Carlo.
We identify and rectify a crucial source of bias in the initiator full configuration interaction quantum Monte Carlo algorithm. Noninitiator determinants (i.e., determinants whose population is below the initiator threshold) are...
Published by: The Journal of chemical physics
Chronic Patients' Emotions Toward Self-Managing Care IT
Patients’ emotions toward health IT can play an important role in explaining their usage of it. One form of health IT is self-managing care IT, such as activity trackers that can be used by chronic patients to adopt a healthy...
Published by: IGI Global Scientific Publishing
A formalism for sequential estimation of neural membrane time constant and input-output curve towards selective and closed-loop transcranial magnetic stimulation.
Objective.To obtain a formalism for real-time concurrent sequential estimation of neural membrane time constant and input-output (IO) curve with transcranial magnetic stimulation (TMS).Approach.First, the neural membrane...
Resolution of Low-Energy States in Spin-Exchange Transition-Metal Clusters
Polynuclear transition-metal (PNTM) clusters owe their catalytic activity to numerous energetically low-lying spin states and stable oxidation states. The characterization of their electronic structure represents one of the...
Stochastic Multiconfigurational Self-Consistent Field Theory.
The multiconfigurational self-consistent field theory is considered the standard starting point for almost all multireference approaches required for strongly correlated molecular problems. The limitation of the approach is...
Ab Initio Wavefunction Analysis of Electron Removal Quasi-Particle State of NdNiO<inf>2</inf> With Fully Correlated Quantum Chemical Methods
The discovery of superconductivity in hole-doped infinite-layer NdNiO2 — a transition metal (TM) oxide that is both isostructural and isoelectronic to cuprate superconductors—has lead to renewed...
Time Propagation and Spectroscopy of Fermionic Systems Using a Stochastic Technique.
We present a stochastic method for solving the time-dependent Schrödinger equation, generalizing a ground state full configuration interaction quantum Monte Carlo method. By performing the time integration in the complex plane...
Unbiased reduced density matrices and electronic properties from full configuration interaction quantum Monte Carlo.
Properties that are necessarily formulated within pure (symmetric) expectation values are difficult to calculate for projector quantum Monte Carlo approaches, but are critical in order to compute many of the important observable...
The newly created Publicly Available Specification (PAS 141) for reusable electrical/electronic products
In 2011, a governmental initiative driven by the Department for Business Innovation and Skills invited the British Standards Institute (BSI) to write and publish a publicly available specification (PAS) for the reuse of waste...
Combining the Transcorrelated Method with Full Configuration Interaction Quantum Monte Carlo
We suggest an efficient method to resolve electronic cusps in electronic structure calculations through the use of an effective transcorrelated Hamiltonian. This effective Hamiltonian takes a simple form for plane wave bases...
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