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1.
Mol Psychiatry ; 27(7): 3107-3114, 2022 07.
Article in English | MEDLINE | ID: mdl-35459901

ABSTRACT

Previous studies on psychiatric patients infected with COVID-19 have reported a more severe course of disease and higher rates of mortality compared with the general population. This cohort study linked Israeli national databases including all individuals ever hospitalized for a psychiatric disorder (cases), and COVID-19 testing, infection, hospitalization, mortality, and vaccinations, between March 1st 2020 and March 31st 2021. Cases were 125,273 individuals aged 18 and above ever hospitalized in a psychiatric facility (ICD-10 F10-F69 or F90-F99), compared to the total population, n = 6,143,802. Compared with the total population, cases were less likely to be tested for COVID-19, 51.2% (95% CI: 50.8-51.7) vs 62.3% (95% CI 62.2-62.4) and had lower rates of confirmed COVID infection, 5.9% (95% CI: 5.8-6.1) vs 8.9% (95% CI: 8.9-8.9). Among those infected, risks for COVID-19 hospitalization, COVID-19 attributed mortality and all-cause mortality were higher for cases than the total population, adjusted odds ratios were 2.10; (95% CI: 1.96-2.25), 1.76; (95% CI: 1.54-2.01) and 2.02; (95% CI: 1.80-2.28), respectively. These risks were even higher for cases with non-affective psychotic disorders and bipolar disorder. Age adjusted rates of vaccination were lower in cases, 60.4% (95% CI: 59.9-60.8) vs 74.9% (95% CI: 74.8-75.0) in the total population, and particularly low for cases with non-affective psychotic disorders, 56.9% (95% CI: 56.3-57.6). This study highlights the need to increase testing for COVID-19 in individuals ever hospitalized for a psychiatric disorder, closely monitor those found positive, and to reach out to encourage vaccination.


Subject(s)
COVID-19 , Mental Disorders , COVID-19 Testing , Cohort Studies , Hospitalization , Humans , Israel/epidemiology , Mental Disorders/epidemiology , Vaccination
2.
J Nerv Ment Dis ; 211(6): 467-470, 2023 06 01.
Article in English | MEDLINE | ID: mdl-37252883

ABSTRACT

ABSTRACT: Short-Term Acute Residential Treatment (START) homes, located in the community and operating in noninstitutional atmospheres, seek to reduce rehospitalization. This report investigates whether these homes reduced rates and duration of subsequent inpatient stays in psychiatric hospitals. For 107 patients treated in START homes after psychiatric hospitalization, we compared the number and duration of psychiatric hospitalizations before and after their START stay. We found that, compared with the year before the START stay, in the year after the START stay, patients had fewer episodes of rehospitalization (1.60 [SD = 1.23] vs. 0.63 [SD = 1.05], t[106] = 7.097, p < 0.001) and a briefer accumulative duration of inpatient stays (41.60 days [SD = 49.4] vs. 26.60 days [SD = 53.25], t[106] = -2.32, p < 0.03). This suggests that START homes can reduce rehospitalization rates and should be considered a valid alternative to psychiatric hospitalization.


Subject(s)
Patient Readmission , Residential Treatment , Humans , Hospitalization , Length of Stay , Hospitals, Psychiatric
3.
Neuroradiology ; 62(10): 1247-1256, 2020 Oct.
Article in English | MEDLINE | ID: mdl-32335686

ABSTRACT

PURPOSE: Natural language processing (NLP) can be used for automatic flagging of radiology reports. We assessed deep learning models for classifying non-English head CT reports. METHODS: We retrospectively collected head CT reports (2011-2018). Reports were signed in Hebrew. Emergency department (ED) reports of adult patients from January to February for each year (2013-2018) were manually labeled. All other reports were used to pre-train an embedding layer. We explored two use cases: (1) general labeling use case, in which reports were labeled as normal vs. pathological; (2) specific labeling use case, in which reports were labeled as with and without intra-cranial hemorrhage. We tested long short-term memory (LSTM) and LSTM-attention (LSTM-ATN) networks for classifying reports. We also evaluated the improvement of adding Word2Vec word embedding. Deep learning models were compared with a bag-of-words (BOW) model. RESULTS: We retrieved 176,988 head CT reports for pre-training. We manually labeled 7784 reports as normal (46.3%) or pathological (53.7%), and 7.1% with intra-cranial hemorrhage. For the general labeling, LSTM-ATN-Word2Vec showed the best results (AUC = 0.967 ± 0.006, accuracy 90.8% ± 0.01). For the specific labeling, all methods showed similar accuracies between 95.0 and 95.9%. Both LSTM-ATN-Word2Vec and BOW had the highest AUC (0.970). CONCLUSION: For a general use case, word embedding using a large cohort of non-English head CT reports and ATN improves NLP performance. For a more specific task, BOW and deep learning showed similar results. Models should be explored and tailored to the NLP task.


Subject(s)
Deep Learning , Emergency Service, Hospital , Head/diagnostic imaging , Natural Language Processing , Tomography, X-Ray Computed , Humans , Retrospective Studies
4.
J Phys Chem A ; 124(46): 9656-9664, 2020 Nov 19.
Article in English | MEDLINE | ID: mdl-33156629

ABSTRACT

Ion mobility spectrometry (IMS) is the method of choice to detect trace amounts of explosives in most airports and border crossing settings. For most explosives, the IMS detection limits are suitably low enough to meet security requirements. However, for some explosive families, the selectivity is not sufficient. One such family is nitrate-based explosives, where discrimination between various nitrate threats and ambient nitrates is challenging. Using a small database, machine learning methods were utilized to examine the extent of improvement in IMS selectivity for detection of nitrate-based explosives. Five classes were considered in this preliminary study: ammonium nitrate (AN), an ∼95:5 mixture of AN and fuel oil (ANFO), urea nitrate (UN), nitrate due to environmental pollution, and samples that did not contain any explosive (blanks). The preliminary results clearly show that the incorporation of machine learning methods can lead to a significant improvement in IMS selectivity.

5.
Int J Cancer ; 145(12): 3402-3413, 2019 12 15.
Article in English | MEDLINE | ID: mdl-31081944

ABSTRACT

Medulloblastoma is the most common malignant brain cancer in children. Since previous studies have mainly focused on alterations in the coding genome, our understanding of the contribution of long noncoding RNAs (lncRNAs) to medulloblastoma biology is just emerging. Using patient-derived data, we show that the promoter of lncRNA TP73-AS1 is hypomethylated and that the transcript is highly expressed in the SHH subgroup. Furthermore, high expression of TP73-AS1 is correlated with poor outcome in patients with TP53 wild-type SHH tumors. Silencing TP73-AS1 in medulloblastoma tumor cells induced apoptosis, while proliferation and migration were inhibited in culture. In vivo, silencing TP73-AS1 in medulloblastoma tumor cells resulted in reduced tumor growth, reduced proliferation of tumor cells, increased apoptosis and led to prolonged survival of tumor-bearing mice. Together, our study suggests that the lncRNA TP73-AS1 is a prognostic marker and therapeutic target in medulloblastoma tumors and serves as a proof of concept that lncRNAs are important factors in the disease.


Subject(s)
Cerebellar Neoplasms/genetics , Medulloblastoma/genetics , RNA, Long Noncoding/genetics , Animals , Apoptosis/genetics , Biomarkers, Tumor/genetics , Cell Line, Tumor , Humans , Male , Mice , Mice, Inbred NOD , Mice, SCID , Signal Transduction/genetics , Up-Regulation/genetics
6.
Eur J Dent Educ ; 23(3): 355-363, 2019 Aug.
Article in English | MEDLINE | ID: mdl-31009156

ABSTRACT

OBJECTIVES: The dental field is gradually reducing the use of amalgam and moving towards adhesive restoration. This change is in accordance with the advancement and improvement of composite resin materials and adhesion systems. Consequently, posterior cavity preparations teaching should be re-examined to determine whether dental schools are adapting their curriculum to fit the current trends in dentistry and what rationale supports their decisions. METHODS: An online questionnaire was constructed to assess the time dedicated to teaching composite materials and amalgam, in addition to the principles of posterior preparations, for composite restorations in North American dental schools. RESULTS: A total 33 schools responded to the questionnaire. A large variation was found in teaching methods and techniques of posterior restorations. The reasoning for teaching amalgam restorations was diverse as were the principles of composite resin preparation taught. CONCLUSION: No agreed principles of cavity preparation for resin composite restorations were found, as opposed to explicit agreement on amalgam cavity preparations. The results demonstrate a lack of clear guidelines for cavity preparation of resin composite restorations. Dental schools may benefit when a consensus on this topic is achieved.


Subject(s)
Dental Restoration, Permanent , Dentistry, Operative , Composite Resins , Dental Amalgam , Dental Cavity Preparation , Dentists , Education, Dental , Humans , North America , Surveys and Questionnaires
7.
Psychiatr Q ; 88(1): 213-220, 2017 03.
Article in English | MEDLINE | ID: mdl-27334286

ABSTRACT

Patients suffering from severe mental illness (SMI) are considered especially vulnerable to stress. In this study, their use of acute stress services in a military context affecting civilian populations was assessed, using naturally occurring data. The proportion of patients with a previously known SMI, defined as any chronic psychotic disorder or bipolar disorder, among all civilians examined at a center for treatment of stress during a military conflict versus at the ER in usual times, was compared, using the Chi square statistical test. Among 354 subjects examined at the center for treatment of stress, 12 had a SMI diagnosis. Among 404 subjects examined at the ER in usual times, 16 had a SMI diagnosis. Patients with SMI were under-represented, but not in a statistically significant manner, at the center for treatment of stress (χ2 = 0.31, p = ns). Although these results may imply that patients with SMI are not more vulnerable to external stress than the general population, we believe that they may have difficulties in seeking immediate help in such traumatogenic contexts. In order to reduce the occurrence of PTSD and gain efficacy in the treatment of the primary disorder, psychiatric services should perhaps make a reaching out effort to identify and examine these patients in the community. .


Subject(s)
Armed Conflicts , Bipolar Disorder/epidemiology , Emergency Service, Hospital/statistics & numerical data , Mental Health Services/statistics & numerical data , Psychotic Disorders/epidemiology , Stress Disorders, Post-Traumatic/epidemiology , Stress Disorders, Traumatic, Acute/epidemiology , Cross-Sectional Studies , Humans , Israel/epidemiology , Mental Disorders/epidemiology , Middle East/epidemiology , Patient Acceptance of Health Care
8.
Isr Med Assoc J ; 18(8): 454-460, 2016 Aug.
Article in English | MEDLINE | ID: mdl-28471575

ABSTRACT

BACKGROUND: In Israel a general code of ethics exists for physicians, drafted by the Israel Medical Association. The question arises whether psychiatrists require a separate set of ethical guidelines. OBJECTIVES: To examine the positions of Israeli psychiatrists with regard to ethics in general and professional ethics in particular, and to explore opinions regarding a code of ethics or ethical guidelines for psychiatry.  Methods: A specially designed questionnaire was compiled and completed by psychiatrists recruited for the study. METHODS: A specially designed questionnaire was compiled and completed by psychiatrists recruited for the study. RESULTS: Most participants reported low levels of perceived knowledge regarding ethics, professional ethics, and the general code of ethics. Older and more experienced professionals reported a higher level of knowledge. Most psychiatrists agreed or strongly agreed with the need for a distinct code of ethics/ethical guidelines for psychiatrists. This support was significantly higher among both psychiatrists under 50 years and residents. CONCLUSIONS: Our findings suggest that the existing code of ethics and position papers may not be sufficient, indicating a potential need to develop and implement a process to create the ethical code itself. In addition, the findings highlight the importance of ethics education, suggesting that the need for a code of ethics is more urgent in the early stages of professional training, as younger professionals may be more exposed to advanced media technology. While some may fear that a distinct code of ethics will distance psychiatry from modern medicine, others assert that the profession combines aspects from the humanities and social sciences that require a unique sort of management and thus this profession requires a distinct code of ethics.


Subject(s)
Codes of Ethics , Ethics, Medical , Mental Health Services/ethics , Psychiatry/ethics , Adult , Aged , Female , Health Knowledge, Attitudes, Practice , Humans , Israel , Male , Mental Health , Middle Aged , Surveys and Questionnaires
9.
J Chem Phys ; 140(20): 204106, 2014 May 28.
Article in English | MEDLINE | ID: mdl-24880265

ABSTRACT

A classical Cartesian mapping for Hubbard operators is developed to describe the nonequilibrium transport of an open quantum system with many electrons. The mapping of the Hubbard operators representing the many-body Hamiltonian is derived by using analogies from classical mappings of boson creation and annihilation operators vis-à-vis a coherent state representation. The approach provides qualitative results for a double quantum dot array (double Anderson impurity model) coupled to fermionic leads for a range of bias voltages, Coulomb couplings, and hopping terms. While the width and height of the conduction peaks show deviations from the master equation approach considered to be accurate in the limit of weak system-leads couplings and high temperatures, the Hubbard mapping captures all transport channels involving transition between many electron states, some of which are not captured by approximate nonequilibrium Green function closures.

11.
Isr Med Assoc J ; 16(3): 142-6, 2014 Mar.
Article in English | MEDLINE | ID: mdl-24761700

ABSTRACT

Testamentary capacity refers to an individual's capability to write his or her own will. Psychiatrists are required occasionally to give expert opinions regarding the testamentary capacity of individuals with a medical history or suspected diagnosis of a mental illness. This may stem from the patient/lawyer/ family initiative to explore the current capacity to testate in anticipation of a possible challenge, or may be sought when testamentary capacity of a deceased has been challenged. In this article we examine the medico-legal construct of testamentary capacity of the schizophrenic patient, and discuss the various clinical situations specific to schizophrenic patients, highlighting their impact on the medical opinion regarding testamentary capacity through examining the rulings of Israel's Supreme Court in a specific case where the testamentary capacity of a mentally ill individual who was challenged postmortem, and provide a workable framework for the physician to evaluate the capacity of a schizophrenic patient to write a will..


Subject(s)
Mental Competency/legislation & jurisprudence , Schizophrenia/physiopathology , Wills/legislation & jurisprudence , Expert Testimony/legislation & jurisprudence , Female , Humans , Israel , Jurisprudence , Male , Psychiatry/legislation & jurisprudence
12.
Sci Total Environ ; 922: 171275, 2024 Apr 20.
Article in English | MEDLINE | ID: mdl-38428599

ABSTRACT

With mounting global concerns about jellyfish outbreaks, monitoring their occurrence remains challenging. Tapping into the wealth of digital data that internet users share online, which includes reports of jellyfish sightings, may provide an alternative or complement to more conventional expert-based or citizen science monitoring. Here, we explore digital footprints as a data source to monitor jellyfish outbreaks along the Israeli Mediterranean coast. We compiled jellyfish sighting data for the period 2011-2022 from multiple platforms, including leading social media platforms, searches in the Google search engine, and Wikipedia page views. Employing time series analysis, cross-correlation, and various evaluation metrics for presence/absence data, we compared weekly data from three sources: digital footprints, citizen science, and traditional expert-based field monitoring. Consistent seasonal patterns emerge across datasets, with notable correlations, particularly in jellyfish abundance. The cross-correlation between digital footprint and citizen science data exceeds >0.7, with Twitter and Instagram showing the highest correlation. Citizen science data often precedes digital footprints by up to one week. Correlation with traditional, expert-based field monitoring is limited as a result of limited data availability. Digital footprints demonstrate substantial agreement with the other data sources regarding jellyfish presence/absence and major outbreaks, especially for data from Wikipedia, Twitter, and Instagram. Overall, we highlight digital footprint data as a reliable, cost-effective tool for passive monitoring of jellyfish outbreaks, which can aid characterization in data-scarce coastal regions, including retrospective assessment. Transferring and scaling up the proposed approach should consider data accessibility as well as platform relative popularity and usage in the regions under investigation.


Subject(s)
Cnidaria , Scyphozoa , Animals , Humans , Israel , Retrospective Studies , Disease Outbreaks
13.
Nat Commun ; 15(1): 4083, 2024 May 14.
Article in English | MEDLINE | ID: mdl-38744825

ABSTRACT

Energetic stress compels cells to evolve adaptive mechanisms to adjust their metabolism. Inhibition of mTOR kinase complex 1 (mTORC1) is essential for cell survival during glucose starvation. How mTORC1 controls cell viability during glucose starvation is not well understood. Here we show that the mTORC1 effectors eukaryotic initiation factor 4E binding proteins 1/2 (4EBP1/2) confer protection to mammalian cells and budding yeast under glucose starvation. Mechanistically, 4EBP1/2 promote NADPH homeostasis by preventing NADPH-consuming fatty acid synthesis via translational repression of Acetyl-CoA Carboxylase 1 (ACC1), thereby mitigating oxidative stress. This has important relevance for cancer, as oncogene-transformed cells and glioma cells exploit the 4EBP1/2 regulation of ACC1 expression and redox balance to combat energetic stress, thereby supporting transformation and tumorigenicity in vitro and in vivo. Clinically, high EIF4EBP1 expression is associated with poor outcomes in several cancer types. Our data reveal that the mTORC1-4EBP1/2 axis provokes a metabolic switch essential for survival during glucose starvation which is exploited by transformed and tumor cells.


Subject(s)
Acetyl-CoA Carboxylase , Adaptor Proteins, Signal Transducing , Cell Cycle Proteins , Cell Survival , Fatty Acids , Glucose , Mechanistic Target of Rapamycin Complex 1 , Animals , Humans , Mice , Acetyl-CoA Carboxylase/metabolism , Acetyl-CoA Carboxylase/genetics , Adaptor Proteins, Signal Transducing/metabolism , Adaptor Proteins, Signal Transducing/genetics , Cell Cycle Proteins/metabolism , Cell Cycle Proteins/genetics , Cell Line, Tumor , Eukaryotic Initiation Factors/metabolism , Eukaryotic Initiation Factors/genetics , Fatty Acids/metabolism , Glucose/metabolism , Mechanistic Target of Rapamycin Complex 1/metabolism , Mechanistic Target of Rapamycin Complex 1/genetics , NADP/metabolism , Oxidative Stress , Phosphoproteins/metabolism , Phosphoproteins/genetics , Protein Biosynthesis
14.
J Chem Phys ; 138(16): 164125, 2013 Apr 28.
Article in English | MEDLINE | ID: mdl-23635129

ABSTRACT

We study steady state transport through a double quantum dot array using the equation-of-motion approach to the nonequilibrium Green functions formalism. This popular technique relies on uncontrolled approximations to obtain a closure for a hierarchy of equations; however, its accuracy is questioned. We focus on 4 different closures, 2 of which were previously proposed in the context of the single quantum dot system (Anderson impurity model) and were extended to the double quantum dot array, and develop 2 new closures. Results for the differential conductance are compared to those attained by a master equation approach known to be accurate for weak system-leads couplings and high temperatures. While all 4 closures provide an accurate description of the Coulomb blockade and other transport properties in the single quantum dot case, they differ in the case of the double quantum dot array, where only one of the developed closures provides satisfactory results. This is rationalized by comparing the poles of the Green functions to the exact many-particle energy differences for the isolate system. Our analysis provides means to extend the equation-of-motion technique to more elaborate models of large bridge systems with strong electronic interactions.


Subject(s)
Quantum Dots , Quantum Theory , Temperature
15.
J Chem Phys ; 138(10): 104110, 2013 Mar 14.
Article in English | MEDLINE | ID: mdl-23514468

ABSTRACT

We apply the recently proposed quasi-classical approach for a second quantized many-electron Hamiltonian in Cartesian coordinates [B. Li and W. H. Miller, J. Chem. Phys. 137, 154107 (2012)] to correlated nonequilibrium quantum transport. The approach provides accurate results for the resonant level model for a wide range of temperatures, bias, and gate voltages, correcting the flaws of our recently proposed mapping using action-angle variables. When electron-electron interactions are included, a Gaussian function scheme is required to map the two-electron integrals, leading to quantitative results for the Anderson impurity model. In particular, we show that the current mapping is capable of capturing quantitatively the Coulomb blockade effect and the temperature dependence of the current below and above the blockade.

16.
Bioethics ; 27(7): 402-8, 2013 Sep.
Article in English | MEDLINE | ID: mdl-22494462

ABSTRACT

Euthanasia and physician assisted-suicide are terms used to describe the process in which a doctor of a sick or disabled individual engages in an activity which directly or indirectly leads to their death. This behavior is engaged by the healthcare provider based on their humanistic desire to end suffering and pain. The psychiatrist's involvement may be requested in several distinct situations including evaluation of patient capacity when an appeal for euthanasia is requested on grounds of terminal somatic illness or when the patient is requesting euthanasia due to mental suffering. We compare attitudes of 49 psychiatrists towards euthanasia and assisted suicide with a group of 54 other physicians by means of a questionnaire describing different patients, who either requested physician-assisted suicide or in whom euthanasia as a treatment option was considered, followed by a set of questions relating to euthanasia implementation. When controlled for religious practice, psychiatrists expressed more conservative views regarding euthanasia than did physicians from other medical specialties. Similarly female physicians and orthodox physicians indicated more conservative views. Differences may be due to factors inherent in subspecialty education. We suggest that in light of the unique complexity and context of patient euthanasia requests, based on their training and professional expertise psychiatrists are well suited to take a prominent role in evaluating such requests to die and making a decision as to the relative importance of competing variables.


Subject(s)
Attitude of Health Personnel , Euthanasia , Physicians/statistics & numerical data , Psychiatry , Suicide, Assisted , Adult , Euthanasia/history , Female , History, 20th Century , Holocaust , Humans , Israel , Male , Middle Aged , Physicians/history , Psychiatry/history , Psychiatry/statistics & numerical data , Workforce
17.
J Chem Phys ; 137(21): 214107, 2012 Dec 07.
Article in English | MEDLINE | ID: mdl-23231217

ABSTRACT

The analytical continuation average spectrum method (ASM) and maximum entropy (MaxEnt) method are applied to the dynamic response of a noninteracting resonant level model within the framework of the Kubo formula for electric conductivity. The frequency dependent conductivity is inferred from the imaginary time current-current correlation function for a wide range of temperatures, gate voltages, and spectral densities representing the leads, and compared with exact results. We find that the MaxEnt provides more accurate results compared to the ASM over the full spectral range.

18.
J Med Ethics ; 38(7): 442-4, 2012 Jul.
Article in English | MEDLINE | ID: mdl-22367001

ABSTRACT

In patients with schizophrenia, consent postmortem for organ donation for transplantation and research is usually obtained from relatives. By means of a questionnaire, the authors investigate whether patients with schizophrenia would agree to family members making such decisions for them as well as compare decisions regarding postmortem organ transplantation and brain donation between patients and significant family members. Study results indicate while most patients would not agree to transplantation or brain donation for research, a proportion would agree. Among patients who declined organ donation for transplantation or brain research, almost half of family members would have agreed to brain donation for research and over 40% to organ transplantation. Male relatives are more likely to agree to organ donation from their deceased relatives for both transplantation and research. The authors argue that it is important to respect autonomy and interests of research subjects even if mentally ill and even if no longer living. Consent may be assisted by appropriate educational interventions prior to patient death.


Subject(s)
Family/psychology , Informed Consent/psychology , Organ Transplantation/psychology , Schizophrenia , Tissue Donors/psychology , Tissue and Organ Procurement/ethics , Attitude to Death , Female , Health Knowledge, Attitudes, Practice , Humans , Informed Consent/ethics , Male , Surveys and Questionnaires , Third-Party Consent/ethics , Tissue Donors/ethics
19.
J Healthc Risk Manag ; 41(4): 27-35, 2022 Apr.
Article in English | MEDLINE | ID: mdl-35184355

ABSTRACT

Office-based surgery (OBS) has emerged as a significant subspecialty of ambulatory surgery. There are few clinical trials and limited published data on patient characteristics, anesthesia, or outcomes distinguishing OBS from ambulatory surgery centers (ASCs). We examined retrospective data from a large mobile anesthesia practice for 89,999 procedures from 2016 to 2019. Data was abstracted from billing and an anesthesia-specific electronic medical record, segregating procedures performed in ASCs versus OBS. The number and breadth of procedures increased substantially. Compared to ASCs, OBS patients were more likely male (52% vs. 48%), older (61 years vs. 55 years), and to have a higher American Society of Anesthesiologists (ASAs) status (33% vs. 20% ASA 3 or higher). The procedure mix varied substantially between the two settings. The major complication rate was 0.07% for the ASCs and 0.24% for OBS (p = 0.2, confidence interval [CI] -0.15 to 0.04). Minor complications were 11.2% in OBS versus 17.3% the ASCs (p < 0.0001, 95% CI 5.2-7). The practice demonstrates a low rate of complications, and despite the limitations of this study, the organization and structure of this large mobile anesthesia practice serves as a template for effective risk mitigation and patient safety.


Subject(s)
Ambulatory Surgical Procedures , Anesthesia , Electronic Health Records , Humans , Male , Patient Safety , Retrospective Studies
20.
J Chem Phys ; 134(16): 164103, 2011 Apr 28.
Article in English | MEDLINE | ID: mdl-21528946

ABSTRACT

A semiclassical approach is developed for nonequilibrium quantum transport in molecular junctions. Following the early work of Miller and White [J. Chem. Phys. 84, 5059 (1986)], the many-electron Hamiltonian in second quantization is mapped onto a classical model that preserves the fermionic character of electrons. The resulting classical electronic Hamiltonian allows for real-time molecular dynamics simulations of the many-body problem from an uncorrelated initial state to the steady state. Comparisons with exact results generated for the resonant level model reveal that a semiclassical treatment of transport provides a quantitative description of the dynamics at all relevant timescales for a wide range of bias and gate potentials, and for different temperatures. The approach opens a door to treating nontrivial quantum transport problems that remain far from the reach of fully quantum methodologies.

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